USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 473 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 30 ASN : amide:sc= -0.0736 K(o=0.45,f=-8.9!) USER MOD Set 1.2: A 68 HIS : no HD1:sc= 0.523 K(o=0.45,f=-3.7!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.462 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.11 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.0166 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.742 K(o=-0.74,f=-0.075) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 160:sc=-0.00103 (180deg=-0.16) USER MOD Single : A 55 THR OG1 : rot -88:sc=0.000678 USER MOD Single : A 60 GLN : amide:sc= -1.51 K(o=-1.5,f=-2.3!) USER MOD Single : A 62 HIS : no HE2:sc= -9.37! C(o=-9.4!,f=-12!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 138:sc= -0.0435 (180deg=-0.21) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.476 -8.424 -7.056 1.00 0.00 N ATOM 177 CA CYS A 12 0.265 -8.764 -8.269 1.00 0.00 C ATOM 178 C CYS A 12 1.203 -9.940 -8.004 1.00 0.00 C ATOM 179 O CYS A 12 1.170 -10.551 -6.937 1.00 0.00 O ATOM 180 CB CYS A 12 1.103 -7.569 -8.732 1.00 0.00 C ATOM 181 SG CYS A 12 0.049 -6.107 -8.918 1.00 0.00 S ATOM 0 HA CYS A 12 -0.456 -9.032 -9.041 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.894 -7.368 -8.010 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.588 -7.800 -9.680 1.00 0.00 H new ATOM 186 N PHE A 13 2.051 -10.237 -8.985 1.00 0.00 N ATOM 187 CA PHE A 13 3.013 -11.326 -8.845 1.00 0.00 C ATOM 188 C PHE A 13 4.328 -10.768 -8.313 1.00 0.00 C ATOM 189 O PHE A 13 4.896 -11.278 -7.347 1.00 0.00 O ATOM 190 CB PHE A 13 3.268 -12.002 -10.196 1.00 0.00 C ATOM 191 CG PHE A 13 3.432 -13.491 -9.999 1.00 0.00 C ATOM 192 CD1 PHE A 13 4.673 -14.013 -9.612 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.345 -14.349 -10.204 1.00 0.00 C ATOM 194 CE1 PHE A 13 4.825 -15.393 -9.430 1.00 0.00 C ATOM 195 CE2 PHE A 13 2.498 -15.728 -10.021 1.00 0.00 C ATOM 196 CZ PHE A 13 3.737 -16.251 -9.635 1.00 0.00 C ATOM 0 H PHE A 13 2.092 -9.744 -9.877 1.00 0.00 H new ATOM 0 HA PHE A 13 2.606 -12.064 -8.154 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.438 -11.805 -10.874 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.163 -11.586 -10.658 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.512 -13.351 -9.454 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.388 -13.947 -10.503 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.781 -15.796 -9.131 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.659 -16.389 -10.178 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.854 -17.315 -9.495 1.00 0.00 H new ATOM 206 N SER A 14 4.792 -9.703 -8.958 1.00 0.00 N ATOM 207 CA SER A 14 6.032 -9.053 -8.554 1.00 0.00 C ATOM 208 C SER A 14 5.732 -7.657 -8.015 1.00 0.00 C ATOM 209 O SER A 14 5.146 -6.825 -8.707 1.00 0.00 O ATOM 210 CB SER A 14 6.989 -8.935 -9.740 1.00 0.00 C ATOM 211 OG SER A 14 7.506 -10.220 -10.056 1.00 0.00 O ATOM 0 H SER A 14 4.330 -9.273 -9.759 1.00 0.00 H new ATOM 0 HA SER A 14 6.499 -9.658 -7.777 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.468 -8.518 -10.602 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.803 -8.252 -9.498 1.00 0.00 H new ATOM 0 HG SER A 14 8.119 -10.148 -10.817 1.00 0.00 H new ATOM 217 N PHE A 15 6.124 -7.414 -6.769 1.00 0.00 N ATOM 218 CA PHE A 15 5.875 -6.117 -6.147 1.00 0.00 C ATOM 219 C PHE A 15 7.027 -5.154 -6.405 1.00 0.00 C ATOM 220 O PHE A 15 7.993 -5.481 -7.093 1.00 0.00 O ATOM 221 CB PHE A 15 5.680 -6.279 -4.632 1.00 0.00 C ATOM 222 CG PHE A 15 4.449 -7.127 -4.307 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.601 -7.628 -5.318 1.00 0.00 C ATOM 224 CD2 PHE A 15 4.161 -7.413 -2.967 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.488 -8.402 -4.983 1.00 0.00 C ATOM 226 CE2 PHE A 15 3.043 -8.187 -2.635 1.00 0.00 C ATOM 227 CZ PHE A 15 2.207 -8.682 -3.642 1.00 0.00 C ATOM 0 H PHE A 15 6.609 -8.087 -6.176 1.00 0.00 H new ATOM 0 HA PHE A 15 4.968 -5.707 -6.590 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.566 -6.743 -4.199 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.577 -5.297 -4.171 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.814 -7.412 -6.355 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.804 -7.035 -2.186 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.843 -8.785 -5.760 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.825 -8.403 -1.599 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.345 -9.280 -3.384 1.00 0.00 H new ATOM 237 N ALA A 16 6.903 -3.957 -5.842 1.00 0.00 N ATOM 238 CA ALA A 16 7.926 -2.929 -6.009 1.00 0.00 C ATOM 239 C ALA A 16 8.935 -2.985 -4.861 1.00 0.00 C ATOM 240 O ALA A 16 9.261 -1.968 -4.251 1.00 0.00 O ATOM 241 CB ALA A 16 7.277 -1.543 -6.042 1.00 0.00 C ATOM 0 H ALA A 16 6.108 -3.675 -5.268 1.00 0.00 H new ATOM 0 HA ALA A 16 8.445 -3.113 -6.950 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.048 -0.783 -6.167 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.576 -1.489 -6.875 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.744 -1.369 -5.107 1.00 0.00 H new ATOM 247 N GLU A 17 9.429 -4.188 -4.570 1.00 0.00 N ATOM 248 CA GLU A 17 10.401 -4.377 -3.483 1.00 0.00 C ATOM 249 C GLU A 17 11.527 -3.341 -3.547 1.00 0.00 C ATOM 250 O GLU A 17 11.907 -2.755 -2.535 1.00 0.00 O ATOM 251 CB GLU A 17 11.012 -5.777 -3.553 1.00 0.00 C ATOM 252 CG GLU A 17 9.934 -6.820 -3.249 1.00 0.00 C ATOM 253 CD GLU A 17 9.904 -7.099 -1.751 1.00 0.00 C ATOM 254 OE1 GLU A 17 9.666 -6.167 -1.000 1.00 0.00 O ATOM 255 OE2 GLU A 17 10.119 -8.239 -1.375 1.00 0.00 O ATOM 0 H GLU A 17 9.177 -5.043 -5.065 1.00 0.00 H new ATOM 0 HA GLU A 17 9.863 -4.251 -2.544 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.434 -5.952 -4.543 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.830 -5.865 -2.838 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.961 -6.460 -3.582 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.138 -7.740 -3.797 1.00 0.00 H new ATOM 262 N GLN A 18 12.048 -3.125 -4.751 1.00 0.00 N ATOM 263 CA GLN A 18 13.129 -2.157 -4.946 1.00 0.00 C ATOM 264 C GLN A 18 13.573 -2.144 -6.404 1.00 0.00 C ATOM 265 O GLN A 18 14.241 -3.067 -6.871 1.00 0.00 O ATOM 266 CB GLN A 18 14.336 -2.500 -4.065 1.00 0.00 C ATOM 267 CG GLN A 18 14.767 -3.944 -4.324 1.00 0.00 C ATOM 268 CD GLN A 18 15.523 -4.475 -3.110 1.00 0.00 C ATOM 269 OE1 GLN A 18 16.738 -4.307 -3.005 1.00 0.00 O ATOM 270 NE2 GLN A 18 14.869 -5.112 -2.178 1.00 0.00 N ATOM 0 H GLN A 18 11.745 -3.601 -5.601 1.00 0.00 H new ATOM 0 HA GLN A 18 12.748 -1.175 -4.667 1.00 0.00 H new ATOM 0 HB2 GLN A 18 15.160 -1.820 -4.279 1.00 0.00 H new ATOM 0 HB3 GLN A 18 14.080 -2.369 -3.014 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.894 -4.565 -4.522 1.00 0.00 H new ATOM 0 HG3 GLN A 18 15.400 -3.992 -5.210 1.00 0.00 H new ATOM 0 HE21 GLN A 18 13.862 -5.251 -2.265 1.00 0.00 H new ATOM 0 HE22 GLN A 18 15.364 -5.471 -1.362 1.00 0.00 H new ATOM 279 N GLU A 19 13.195 -1.089 -7.123 1.00 0.00 N ATOM 280 CA GLU A 19 13.566 -0.974 -8.531 1.00 0.00 C ATOM 281 C GLU A 19 13.063 0.339 -9.124 1.00 0.00 C ATOM 282 O GLU A 19 13.813 1.067 -9.776 1.00 0.00 O ATOM 283 CB GLU A 19 12.979 -2.135 -9.336 1.00 0.00 C ATOM 284 CG GLU A 19 13.818 -2.358 -10.596 1.00 0.00 C ATOM 285 CD GLU A 19 15.095 -3.108 -10.232 1.00 0.00 C ATOM 286 OE1 GLU A 19 16.008 -2.474 -9.731 1.00 0.00 O ATOM 287 OE2 GLU A 19 15.141 -4.306 -10.459 1.00 0.00 O ATOM 0 H GLU A 19 12.641 -0.313 -6.761 1.00 0.00 H new ATOM 0 HA GLU A 19 14.654 -1.000 -8.586 1.00 0.00 H new ATOM 0 HB2 GLU A 19 12.965 -3.041 -8.730 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.946 -1.918 -9.608 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.247 -2.926 -11.330 1.00 0.00 H new ATOM 0 HG3 GLU A 19 14.064 -1.401 -11.056 1.00 0.00 H new ATOM 294 N ILE A 20 11.783 0.631 -8.905 1.00 0.00 N ATOM 295 CA ILE A 20 11.197 1.857 -9.442 1.00 0.00 C ATOM 296 C ILE A 20 11.102 2.950 -8.359 1.00 0.00 C ATOM 297 O ILE A 20 10.487 2.741 -7.316 1.00 0.00 O ATOM 298 CB ILE A 20 9.800 1.580 -10.020 1.00 0.00 C ATOM 299 CG1 ILE A 20 8.880 0.975 -8.944 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.932 0.602 -11.190 1.00 0.00 C ATOM 301 CD1 ILE A 20 7.485 0.730 -9.530 1.00 0.00 C ATOM 0 H ILE A 20 11.141 0.047 -8.369 1.00 0.00 H new ATOM 0 HA ILE A 20 11.850 2.213 -10.238 1.00 0.00 H new ATOM 0 HB ILE A 20 9.362 2.518 -10.362 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.300 0.038 -8.578 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.812 1.649 -8.090 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.946 0.399 -11.607 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.569 1.039 -11.959 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.376 -0.329 -10.838 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.839 0.302 -8.764 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.064 1.675 -9.874 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.559 0.039 -10.370 1.00 0.00 H new ATOM 313 N PRO A 21 11.708 4.137 -8.581 1.00 0.00 N ATOM 314 CA PRO A 21 11.652 5.232 -7.598 1.00 0.00 C ATOM 315 C PRO A 21 10.425 6.123 -7.797 1.00 0.00 C ATOM 316 O PRO A 21 9.487 5.758 -8.505 1.00 0.00 O ATOM 317 CB PRO A 21 12.928 6.004 -7.910 1.00 0.00 C ATOM 318 CG PRO A 21 13.290 5.702 -9.363 1.00 0.00 C ATOM 319 CD PRO A 21 12.489 4.469 -9.794 1.00 0.00 C ATOM 0 HA PRO A 21 11.577 4.878 -6.570 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.777 7.074 -7.765 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.734 5.703 -7.241 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.054 6.554 -10.001 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.360 5.517 -9.460 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.842 4.685 -10.644 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.141 3.648 -10.091 1.00 0.00 H new ATOM 327 N LEU A 22 10.446 7.301 -7.174 1.00 0.00 N ATOM 328 CA LEU A 22 9.328 8.236 -7.307 1.00 0.00 C ATOM 329 C LEU A 22 9.197 8.713 -8.749 1.00 0.00 C ATOM 330 O LEU A 22 8.103 9.037 -9.211 1.00 0.00 O ATOM 331 CB LEU A 22 9.518 9.455 -6.398 1.00 0.00 C ATOM 332 CG LEU A 22 9.112 9.263 -4.934 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.658 8.796 -4.862 1.00 0.00 C ATOM 334 CD2 LEU A 22 10.015 8.218 -4.279 1.00 0.00 C ATOM 0 H LEU A 22 11.210 7.627 -6.582 1.00 0.00 H new ATOM 0 HA LEU A 22 8.423 7.706 -7.011 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.567 9.748 -6.429 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.943 10.285 -6.809 1.00 0.00 H new ATOM 0 HG LEU A 22 9.216 10.211 -4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.371 8.660 -3.819 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.012 9.544 -5.322 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.553 7.850 -5.394 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.722 8.085 -3.238 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.917 7.270 -4.807 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.051 8.553 -4.324 1.00 0.00 H new ATOM 346 N ARG A 23 10.320 8.750 -9.460 1.00 0.00 N ATOM 347 CA ARG A 23 10.311 9.185 -10.854 1.00 0.00 C ATOM 348 C ARG A 23 9.412 8.285 -11.706 1.00 0.00 C ATOM 349 O ARG A 23 9.000 8.665 -12.803 1.00 0.00 O ATOM 350 CB ARG A 23 11.729 9.156 -11.430 1.00 0.00 C ATOM 351 CG ARG A 23 11.780 10.005 -12.703 1.00 0.00 C ATOM 352 CD ARG A 23 13.229 10.402 -12.993 1.00 0.00 C ATOM 353 NE ARG A 23 13.571 11.646 -12.301 1.00 0.00 N ATOM 354 CZ ARG A 23 14.674 12.348 -12.599 1.00 0.00 C ATOM 355 NH1 ARG A 23 15.504 11.947 -13.534 1.00 0.00 N ATOM 356 NH2 ARG A 23 14.927 13.451 -11.949 1.00 0.00 N ATOM 0 H ARG A 23 11.238 8.488 -9.100 1.00 0.00 H new ATOM 0 HA ARG A 23 9.922 10.203 -10.879 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.439 9.538 -10.696 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.022 8.130 -11.652 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.370 9.445 -13.543 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.164 10.896 -12.583 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.901 9.605 -12.674 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.370 10.526 -14.067 1.00 0.00 H new ATOM 0 HE ARG A 23 12.950 11.990 -11.568 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.315 11.087 -14.049 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.338 12.496 -13.745 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.288 13.772 -11.221 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.763 13.992 -12.168 1.00 0.00 H new ATOM 370 N ALA A 24 9.111 7.086 -11.200 1.00 0.00 N ATOM 371 CA ALA A 24 8.264 6.152 -11.937 1.00 0.00 C ATOM 372 C ALA A 24 6.889 6.046 -11.287 1.00 0.00 C ATOM 373 O ALA A 24 5.882 5.833 -11.961 1.00 0.00 O ATOM 374 CB ALA A 24 8.903 4.763 -11.962 1.00 0.00 C ATOM 0 H ALA A 24 9.437 6.745 -10.296 1.00 0.00 H new ATOM 0 HA ALA A 24 8.157 6.528 -12.954 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.261 4.077 -12.515 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.877 4.819 -12.448 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.027 4.401 -10.941 1.00 0.00 H new ATOM 380 N ILE A 25 6.864 6.186 -9.967 1.00 0.00 N ATOM 381 CA ILE A 25 5.614 6.096 -9.224 1.00 0.00 C ATOM 382 C ILE A 25 4.997 7.481 -9.059 1.00 0.00 C ATOM 383 O ILE A 25 5.682 8.500 -9.143 1.00 0.00 O ATOM 384 CB ILE A 25 5.852 5.468 -7.845 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.683 4.188 -7.998 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.509 5.120 -7.202 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.039 3.630 -6.617 1.00 0.00 C ATOM 0 H ILE A 25 7.689 6.361 -9.393 1.00 0.00 H new ATOM 0 HA ILE A 25 4.927 5.463 -9.786 1.00 0.00 H new ATOM 0 HB ILE A 25 6.387 6.179 -7.215 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.122 3.446 -8.566 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.593 4.399 -8.560 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.679 4.674 -6.222 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.914 6.026 -7.089 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.975 4.412 -7.835 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.629 2.721 -6.733 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.617 4.370 -6.064 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.124 3.401 -6.070 1.00 0.00 H new ATOM 399 N LEU A 26 3.690 7.502 -8.834 1.00 0.00 N ATOM 400 CA LEU A 26 2.967 8.760 -8.670 1.00 0.00 C ATOM 401 C LEU A 26 2.422 8.887 -7.255 1.00 0.00 C ATOM 402 O LEU A 26 2.629 9.893 -6.579 1.00 0.00 O ATOM 403 CB LEU A 26 1.805 8.838 -9.656 1.00 0.00 C ATOM 404 CG LEU A 26 2.198 9.240 -11.077 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.000 9.059 -12.003 1.00 0.00 C ATOM 406 CD2 LEU A 26 2.637 10.708 -11.091 1.00 0.00 C ATOM 0 H LEU A 26 3.109 6.667 -8.761 1.00 0.00 H new ATOM 0 HA LEU A 26 3.666 9.574 -8.862 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.311 7.867 -9.691 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.074 9.554 -9.279 1.00 0.00 H new ATOM 0 HG LEU A 26 3.021 8.613 -11.418 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.278 9.345 -13.017 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.687 8.015 -11.993 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.178 9.687 -11.661 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.917 10.994 -12.105 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.814 11.337 -10.751 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.492 10.838 -10.428 1.00 0.00 H new ATOM 418 N CYS A 27 1.721 7.850 -6.820 1.00 0.00 N ATOM 419 CA CYS A 27 1.139 7.839 -5.478 1.00 0.00 C ATOM 420 C CYS A 27 0.996 6.404 -4.988 1.00 0.00 C ATOM 421 O CYS A 27 1.332 5.459 -5.703 1.00 0.00 O ATOM 422 CB CYS A 27 -0.236 8.513 -5.477 1.00 0.00 C ATOM 423 SG CYS A 27 -1.296 7.751 -6.733 1.00 0.00 S ATOM 0 H CYS A 27 1.540 7.010 -7.369 1.00 0.00 H new ATOM 0 HA CYS A 27 1.803 8.392 -4.813 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.697 8.418 -4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.128 9.579 -5.677 1.00 0.00 H new ATOM 428 N TYR A 28 0.496 6.239 -3.763 1.00 0.00 N ATOM 429 CA TYR A 28 0.326 4.896 -3.215 1.00 0.00 C ATOM 430 C TYR A 28 -1.040 4.739 -2.536 1.00 0.00 C ATOM 431 O TYR A 28 -1.698 5.721 -2.195 1.00 0.00 O ATOM 432 CB TYR A 28 1.502 4.554 -2.262 1.00 0.00 C ATOM 433 CG TYR A 28 1.183 4.805 -0.797 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.595 6.010 -0.397 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.486 3.823 0.155 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.308 6.234 0.955 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.200 4.045 1.508 1.00 0.00 C ATOM 438 CZ TYR A 28 0.611 5.252 1.907 1.00 0.00 C ATOM 439 OH TYR A 28 0.328 5.473 3.240 1.00 0.00 O ATOM 0 H TYR A 28 0.208 6.998 -3.146 1.00 0.00 H new ATOM 0 HA TYR A 28 0.346 4.178 -4.035 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.773 3.507 -2.393 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.372 5.147 -2.544 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.363 6.767 -1.131 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.941 2.894 -0.155 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.147 7.164 1.264 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.433 3.288 2.242 1.00 0.00 H new ATOM 0 HH TYR A 28 0.600 4.692 3.766 1.00 0.00 H new ATOM 449 N ARG A 29 -1.447 3.488 -2.349 1.00 0.00 N ATOM 450 CA ARG A 29 -2.730 3.193 -1.712 1.00 0.00 C ATOM 451 C ARG A 29 -2.693 1.809 -1.072 1.00 0.00 C ATOM 452 O ARG A 29 -2.262 0.835 -1.690 1.00 0.00 O ATOM 453 CB ARG A 29 -3.871 3.246 -2.735 1.00 0.00 C ATOM 454 CG ARG A 29 -3.506 2.415 -3.976 1.00 0.00 C ATOM 455 CD ARG A 29 -4.573 1.344 -4.217 1.00 0.00 C ATOM 456 NE ARG A 29 -5.899 1.954 -4.338 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.957 1.275 -4.805 1.00 0.00 C ATOM 458 NH1 ARG A 29 -6.851 0.022 -5.177 1.00 0.00 N ATOM 459 NH2 ARG A 29 -8.114 1.873 -4.890 1.00 0.00 N ATOM 0 H ARG A 29 -0.912 2.665 -2.627 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.907 3.947 -0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.789 2.863 -2.288 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.064 4.279 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.426 3.064 -4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.532 1.946 -3.837 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.339 0.788 -5.125 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.570 0.629 -3.395 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.022 2.927 -4.058 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.951 -0.454 -5.114 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.668 -0.476 -5.529 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.207 2.847 -4.603 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.925 1.366 -5.244 1.00 0.00 H new ATOM 473 N ASN A 30 -3.144 1.734 0.177 1.00 0.00 N ATOM 474 CA ASN A 30 -3.153 0.464 0.902 1.00 0.00 C ATOM 475 C ASN A 30 -4.436 -0.312 0.627 1.00 0.00 C ATOM 476 O ASN A 30 -5.531 0.120 0.985 1.00 0.00 O ATOM 477 CB ASN A 30 -3.029 0.708 2.411 1.00 0.00 C ATOM 478 CG ASN A 30 -4.157 1.618 2.888 1.00 0.00 C ATOM 479 OD1 ASN A 30 -4.776 2.326 2.092 1.00 0.00 O ATOM 480 ND2 ASN A 30 -4.466 1.642 4.155 1.00 0.00 N ATOM 0 H ASN A 30 -3.505 2.528 0.705 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.301 -0.121 0.555 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.066 -0.241 2.945 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.064 1.163 2.636 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.219 2.246 4.485 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.955 1.057 4.816 1.00 0.00 H new ATOM 487 N THR A 31 -4.283 -1.475 -0.004 1.00 0.00 N ATOM 488 CA THR A 31 -5.437 -2.313 -0.310 1.00 0.00 C ATOM 489 C THR A 31 -5.809 -3.147 0.913 1.00 0.00 C ATOM 490 O THR A 31 -5.080 -3.177 1.904 1.00 0.00 O ATOM 491 CB THR A 31 -5.144 -3.240 -1.498 1.00 0.00 C ATOM 492 OG1 THR A 31 -6.244 -4.118 -1.689 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.878 -4.058 -1.230 1.00 0.00 C ATOM 0 H THR A 31 -3.386 -1.853 -0.309 1.00 0.00 H new ATOM 0 HA THR A 31 -6.270 -1.663 -0.578 1.00 0.00 H new ATOM 0 HB THR A 31 -4.992 -2.637 -2.393 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.062 -4.711 -2.448 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.681 -4.712 -2.080 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.033 -3.384 -1.086 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.018 -4.661 -0.333 1.00 0.00 H new ATOM 501 N SER A 32 -6.958 -3.813 0.839 1.00 0.00 N ATOM 502 CA SER A 32 -7.432 -4.636 1.954 1.00 0.00 C ATOM 503 C SER A 32 -6.395 -5.683 2.353 1.00 0.00 C ATOM 504 O SER A 32 -5.360 -5.837 1.705 1.00 0.00 O ATOM 505 CB SER A 32 -8.727 -5.352 1.571 1.00 0.00 C ATOM 506 OG SER A 32 -9.826 -4.471 1.762 1.00 0.00 O ATOM 0 H SER A 32 -7.575 -3.801 0.027 1.00 0.00 H new ATOM 0 HA SER A 32 -7.607 -3.969 2.798 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.683 -5.676 0.531 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.854 -6.248 2.179 1.00 0.00 H new ATOM 0 HG SER A 32 -10.658 -4.927 1.515 1.00 0.00 H new ATOM 512 N SER A 33 -6.699 -6.409 3.429 1.00 0.00 N ATOM 513 CA SER A 33 -5.801 -7.458 3.919 1.00 0.00 C ATOM 514 C SER A 33 -6.074 -8.800 3.222 1.00 0.00 C ATOM 515 O SER A 33 -5.523 -9.832 3.606 1.00 0.00 O ATOM 516 CB SER A 33 -5.979 -7.642 5.425 1.00 0.00 C ATOM 517 OG SER A 33 -7.292 -7.241 5.799 1.00 0.00 O ATOM 0 H SER A 33 -7.553 -6.293 3.975 1.00 0.00 H new ATOM 0 HA SER A 33 -4.781 -7.145 3.696 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.814 -8.685 5.697 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.239 -7.051 5.965 1.00 0.00 H new ATOM 0 HG SER A 33 -7.408 -7.360 6.765 1.00 0.00 H new ATOM 523 N ILE A 34 -6.930 -8.776 2.197 1.00 0.00 N ATOM 524 CA ILE A 34 -7.285 -9.981 1.442 1.00 0.00 C ATOM 525 C ILE A 34 -6.043 -10.797 1.065 1.00 0.00 C ATOM 526 O ILE A 34 -6.042 -12.025 1.133 1.00 0.00 O ATOM 527 CB ILE A 34 -8.034 -9.564 0.164 1.00 0.00 C ATOM 528 CG1 ILE A 34 -8.423 -10.794 -0.670 1.00 0.00 C ATOM 529 CG2 ILE A 34 -7.143 -8.643 -0.678 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.701 -11.409 -0.102 1.00 0.00 C ATOM 0 H ILE A 34 -7.393 -7.928 1.869 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.918 -10.608 2.070 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.943 -9.038 0.456 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.575 -10.508 -1.711 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.616 -11.527 -0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.675 -8.349 -1.583 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.890 -7.754 -0.100 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.229 -9.171 -0.950 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.978 -12.282 -0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.532 -11.709 0.932 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -10.506 -10.675 -0.139 1.00 0.00 H new ATOM 542 N CYS A 35 -5.004 -10.095 0.645 1.00 0.00 N ATOM 543 CA CYS A 35 -3.773 -10.752 0.229 1.00 0.00 C ATOM 544 C CYS A 35 -3.042 -11.370 1.421 1.00 0.00 C ATOM 545 O CYS A 35 -3.120 -12.577 1.650 1.00 0.00 O ATOM 546 CB CYS A 35 -2.864 -9.748 -0.479 1.00 0.00 C ATOM 547 SG CYS A 35 -3.547 -9.386 -2.114 1.00 0.00 S ATOM 0 H CYS A 35 -4.986 -9.077 0.583 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.033 -11.556 -0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.786 -8.832 0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.857 -10.153 -0.573 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.782 -8.530 -2.724 1.00 0.00 H new ATOM 552 N SER A 36 -2.326 -10.540 2.173 1.00 0.00 N ATOM 553 CA SER A 36 -1.585 -11.035 3.330 1.00 0.00 C ATOM 554 C SER A 36 -1.459 -9.947 4.397 1.00 0.00 C ATOM 555 O SER A 36 -0.358 -9.578 4.809 1.00 0.00 O ATOM 556 CB SER A 36 -0.188 -11.498 2.906 1.00 0.00 C ATOM 557 OG SER A 36 0.407 -10.504 2.082 1.00 0.00 O ATOM 0 H SER A 36 -2.243 -9.537 2.007 1.00 0.00 H new ATOM 0 HA SER A 36 -2.134 -11.878 3.749 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.431 -11.676 3.785 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.254 -12.443 2.366 1.00 0.00 H new ATOM 0 HG SER A 36 1.302 -10.797 1.811 1.00 0.00 H new ATOM 563 N ASN A 37 -2.610 -9.444 4.845 1.00 0.00 N ATOM 564 CA ASN A 37 -2.647 -8.399 5.873 1.00 0.00 C ATOM 565 C ASN A 37 -2.099 -7.082 5.327 1.00 0.00 C ATOM 566 O ASN A 37 -2.836 -6.112 5.156 1.00 0.00 O ATOM 567 CB ASN A 37 -1.837 -8.807 7.111 1.00 0.00 C ATOM 568 CG ASN A 37 -2.267 -10.198 7.565 1.00 0.00 C ATOM 569 OD1 ASN A 37 -3.227 -10.341 8.323 1.00 0.00 O ATOM 570 ND2 ASN A 37 -1.609 -11.243 7.144 1.00 0.00 N ATOM 0 H ASN A 37 -3.528 -9.741 4.514 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.690 -8.266 6.161 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.772 -8.802 6.880 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.993 -8.087 7.914 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.890 -12.177 7.443 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.814 -11.126 6.516 1.00 0.00 H new ATOM 577 N GLU A 38 -0.796 -7.058 5.057 1.00 0.00 N ATOM 578 CA GLU A 38 -0.162 -5.852 4.533 1.00 0.00 C ATOM 579 C GLU A 38 -0.314 -5.782 3.015 1.00 0.00 C ATOM 580 O GLU A 38 0.613 -6.089 2.266 1.00 0.00 O ATOM 581 CB GLU A 38 1.327 -5.831 4.891 1.00 0.00 C ATOM 582 CG GLU A 38 1.485 -5.708 6.408 1.00 0.00 C ATOM 583 CD GLU A 38 1.150 -4.286 6.841 1.00 0.00 C ATOM 584 OE1 GLU A 38 -0.025 -3.959 6.876 1.00 0.00 O ATOM 585 OE2 GLU A 38 2.074 -3.545 7.135 1.00 0.00 O ATOM 0 H GLU A 38 -0.166 -7.849 5.190 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.655 -4.991 4.984 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.810 -6.742 4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.820 -4.995 4.394 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.828 -6.417 6.911 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.505 -5.957 6.699 1.00 0.00 H new ATOM 592 N GLY A 39 -1.498 -5.368 2.572 1.00 0.00 N ATOM 593 CA GLY A 39 -1.768 -5.251 1.141 1.00 0.00 C ATOM 594 C GLY A 39 -1.619 -3.799 0.693 1.00 0.00 C ATOM 595 O GLY A 39 -2.379 -2.926 1.113 1.00 0.00 O ATOM 0 H GLY A 39 -2.279 -5.110 3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.080 -5.884 0.581 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.776 -5.605 0.924 1.00 0.00 H new ATOM 599 N LEU A 40 -0.626 -3.547 -0.157 1.00 0.00 N ATOM 600 CA LEU A 40 -0.381 -2.193 -0.645 1.00 0.00 C ATOM 601 C LEU A 40 -0.348 -2.156 -2.171 1.00 0.00 C ATOM 602 O LEU A 40 -0.085 -3.160 -2.833 1.00 0.00 O ATOM 603 CB LEU A 40 0.948 -1.669 -0.101 1.00 0.00 C ATOM 604 CG LEU A 40 1.372 -0.292 -0.606 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.381 0.750 -0.101 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.767 0.037 -0.076 1.00 0.00 C ATOM 0 H LEU A 40 0.015 -4.254 -0.518 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.197 -1.561 -0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.886 -1.634 0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.730 -2.385 -0.353 1.00 0.00 H new ATOM 0 HG LEU A 40 1.388 -0.289 -1.696 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.677 1.737 -0.458 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.616 0.514 -0.473 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.372 0.746 0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.071 1.020 -0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.751 0.039 1.014 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.476 -0.713 -0.427 1.00 0.00 H new ATOM 618 N ILE A 41 -0.620 -0.972 -2.714 1.00 0.00 N ATOM 619 CA ILE A 41 -0.627 -0.772 -4.160 1.00 0.00 C ATOM 620 C ILE A 41 -0.170 0.657 -4.472 1.00 0.00 C ATOM 621 O ILE A 41 -0.273 1.551 -3.635 1.00 0.00 O ATOM 622 CB ILE A 41 -2.043 -1.025 -4.721 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.366 -2.520 -4.576 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.126 -0.621 -6.204 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.770 -2.817 -5.114 1.00 0.00 C ATOM 0 H ILE A 41 -0.839 -0.135 -2.173 1.00 0.00 H new ATOM 0 HA ILE A 41 0.058 -1.476 -4.632 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.762 -0.423 -4.164 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.629 -3.112 -5.118 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.302 -2.813 -3.528 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.133 -0.809 -6.576 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.893 0.439 -6.306 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.411 -1.207 -6.781 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.984 -3.880 -5.004 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.504 -2.239 -4.553 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.821 -2.543 -6.168 1.00 0.00 H new ATOM 637 N PHE A 42 0.343 0.857 -5.683 1.00 0.00 N ATOM 638 CA PHE A 42 0.817 2.176 -6.087 1.00 0.00 C ATOM 639 C PHE A 42 0.216 2.586 -7.425 1.00 0.00 C ATOM 640 O PHE A 42 -0.535 1.837 -8.049 1.00 0.00 O ATOM 641 CB PHE A 42 2.337 2.179 -6.239 1.00 0.00 C ATOM 642 CG PHE A 42 3.008 2.294 -4.891 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.147 1.163 -4.082 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.522 3.526 -4.465 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.800 1.261 -2.850 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.171 3.625 -3.230 1.00 0.00 C ATOM 647 CZ PHE A 42 4.312 2.492 -2.424 1.00 0.00 C ATOM 0 H PHE A 42 0.440 0.132 -6.394 1.00 0.00 H new ATOM 0 HA PHE A 42 0.512 2.877 -5.310 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.660 1.263 -6.734 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.642 3.010 -6.875 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.750 0.213 -4.409 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.417 4.400 -5.091 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.910 0.386 -2.226 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.563 4.576 -2.900 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.816 2.566 -1.472 1.00 0.00 H new ATOM 657 N LYS A 43 0.584 3.785 -7.863 1.00 0.00 N ATOM 658 CA LYS A 43 0.114 4.311 -9.141 1.00 0.00 C ATOM 659 C LYS A 43 1.300 4.851 -9.926 1.00 0.00 C ATOM 660 O LYS A 43 2.157 5.530 -9.372 1.00 0.00 O ATOM 661 CB LYS A 43 -0.887 5.445 -8.933 1.00 0.00 C ATOM 662 CG LYS A 43 -1.816 5.526 -10.146 1.00 0.00 C ATOM 663 CD LYS A 43 -2.791 4.349 -10.126 1.00 0.00 C ATOM 664 CE LYS A 43 -3.863 4.556 -11.198 1.00 0.00 C ATOM 665 NZ LYS A 43 -4.984 5.358 -10.631 1.00 0.00 N ATOM 0 H LYS A 43 1.206 4.412 -7.353 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.375 3.503 -9.685 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.467 5.272 -8.027 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.361 6.390 -8.799 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.366 6.467 -10.133 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.231 5.511 -11.066 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.256 3.417 -10.307 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.256 4.264 -9.144 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.436 5.067 -12.061 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.232 3.592 -11.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.713 5.499 -11.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.397 4.853 -9.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.625 6.282 -10.317 1.00 0.00 H new ATOM 679 N LEU A 44 1.352 4.542 -11.215 1.00 0.00 N ATOM 680 CA LEU A 44 2.460 5.010 -12.044 1.00 0.00 C ATOM 681 C LEU A 44 1.947 5.871 -13.194 1.00 0.00 C ATOM 682 O LEU A 44 0.767 5.832 -13.542 1.00 0.00 O ATOM 683 CB LEU A 44 3.242 3.821 -12.604 1.00 0.00 C ATOM 684 CG LEU A 44 3.444 2.664 -11.620 1.00 0.00 C ATOM 685 CD1 LEU A 44 4.244 1.548 -12.289 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.207 3.167 -10.393 1.00 0.00 C ATOM 0 H LEU A 44 0.655 3.980 -11.704 1.00 0.00 H new ATOM 0 HA LEU A 44 3.119 5.613 -11.420 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.722 3.444 -13.484 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.219 4.171 -12.937 1.00 0.00 H new ATOM 0 HG LEU A 44 2.471 2.278 -11.316 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.384 0.728 -11.584 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.703 1.186 -13.163 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.216 1.932 -12.597 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.351 2.345 -9.692 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.178 3.555 -10.702 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.636 3.960 -9.910 1.00 0.00 H new ATOM 698 N LYS A 45 2.850 6.658 -13.776 1.00 0.00 N ATOM 699 CA LYS A 45 2.483 7.539 -14.884 1.00 0.00 C ATOM 700 C LYS A 45 2.402 6.779 -16.213 1.00 0.00 C ATOM 701 O LYS A 45 2.091 7.366 -17.249 1.00 0.00 O ATOM 702 CB LYS A 45 3.508 8.667 -15.024 1.00 0.00 C ATOM 703 CG LYS A 45 2.877 9.840 -15.775 1.00 0.00 C ATOM 704 CD LYS A 45 3.735 11.092 -15.580 1.00 0.00 C ATOM 705 CE LYS A 45 4.947 11.031 -16.511 1.00 0.00 C ATOM 706 NZ LYS A 45 4.597 11.643 -17.824 1.00 0.00 N ATOM 0 H LYS A 45 3.832 6.704 -13.503 1.00 0.00 H new ATOM 0 HA LYS A 45 1.499 7.949 -14.656 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.845 8.991 -14.039 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.387 8.309 -15.560 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.795 9.604 -16.836 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.866 10.018 -15.409 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.147 11.985 -15.790 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.063 11.163 -14.543 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.789 11.560 -16.064 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.259 9.996 -16.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.421 11.602 -18.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.806 11.120 -18.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.319 12.635 -17.682 1.00 0.00 H new ATOM 720 N ARG A 46 2.678 5.471 -16.186 1.00 0.00 N ATOM 721 CA ARG A 46 2.620 4.668 -17.407 1.00 0.00 C ATOM 722 C ARG A 46 1.233 4.046 -17.603 1.00 0.00 C ATOM 723 O ARG A 46 1.093 3.030 -18.282 1.00 0.00 O ATOM 724 CB ARG A 46 3.663 3.548 -17.356 1.00 0.00 C ATOM 725 CG ARG A 46 4.976 4.043 -17.969 1.00 0.00 C ATOM 726 CD ARG A 46 5.028 3.656 -19.448 1.00 0.00 C ATOM 727 NE ARG A 46 5.761 4.661 -20.221 1.00 0.00 N ATOM 728 CZ ARG A 46 5.659 4.750 -21.555 1.00 0.00 C ATOM 729 NH1 ARG A 46 4.890 3.931 -22.234 1.00 0.00 N ATOM 730 NH2 ARG A 46 6.337 5.665 -22.191 1.00 0.00 N ATOM 0 H ARG A 46 2.939 4.955 -15.346 1.00 0.00 H new ATOM 0 HA ARG A 46 2.828 5.334 -18.245 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.826 3.236 -16.325 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.302 2.675 -17.900 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.054 5.125 -17.863 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.824 3.609 -17.439 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.509 2.684 -19.558 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.015 3.557 -19.839 1.00 0.00 H new ATOM 0 HE ARG A 46 6.369 5.315 -19.728 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.357 3.211 -21.747 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.826 4.015 -23.249 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.939 6.306 -21.674 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.265 5.740 -23.206 1.00 0.00 H new ATOM 744 N GLY A 47 0.210 4.656 -17.003 1.00 0.00 N ATOM 745 CA GLY A 47 -1.147 4.137 -17.129 1.00 0.00 C ATOM 746 C GLY A 47 -1.245 2.742 -16.522 1.00 0.00 C ATOM 747 O GLY A 47 -1.852 1.840 -17.097 1.00 0.00 O ATOM 0 H GLY A 47 0.295 5.498 -16.433 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.847 4.807 -16.629 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.433 4.103 -18.180 1.00 0.00 H new ATOM 751 N LYS A 48 -0.637 2.578 -15.350 1.00 0.00 N ATOM 752 CA LYS A 48 -0.656 1.288 -14.668 1.00 0.00 C ATOM 753 C LYS A 48 -0.386 1.469 -13.177 1.00 0.00 C ATOM 754 O LYS A 48 0.102 2.512 -12.740 1.00 0.00 O ATOM 755 CB LYS A 48 0.406 0.352 -15.264 1.00 0.00 C ATOM 756 CG LYS A 48 -0.253 -0.632 -16.238 1.00 0.00 C ATOM 757 CD LYS A 48 -0.465 -1.981 -15.544 1.00 0.00 C ATOM 758 CE LYS A 48 -0.268 -3.114 -16.553 1.00 0.00 C ATOM 759 NZ LYS A 48 1.187 -3.283 -16.829 1.00 0.00 N ATOM 0 H LYS A 48 -0.130 3.314 -14.857 1.00 0.00 H new ATOM 0 HA LYS A 48 -1.644 0.847 -14.804 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.168 0.935 -15.782 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.910 -0.194 -14.467 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.208 -0.234 -16.581 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.374 -0.760 -17.120 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.237 -2.090 -14.717 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.468 -2.029 -15.119 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.685 -4.042 -16.161 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.801 -2.890 -17.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.358 -4.229 -17.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.497 -2.561 -17.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.723 -3.177 -15.944 1.00 0.00 H new ATOM 773 N GLU A 49 -0.711 0.438 -12.405 1.00 0.00 N ATOM 774 CA GLU A 49 -0.504 0.480 -10.961 1.00 0.00 C ATOM 775 C GLU A 49 0.583 -0.505 -10.553 1.00 0.00 C ATOM 776 O GLU A 49 0.990 -1.365 -11.335 1.00 0.00 O ATOM 777 CB GLU A 49 -1.800 0.127 -10.225 1.00 0.00 C ATOM 778 CG GLU A 49 -2.935 1.053 -10.690 1.00 0.00 C ATOM 779 CD GLU A 49 -4.037 0.230 -11.354 1.00 0.00 C ATOM 780 OE1 GLU A 49 -3.710 -0.753 -11.997 1.00 0.00 O ATOM 781 OE2 GLU A 49 -5.192 0.597 -11.209 1.00 0.00 O ATOM 0 H GLU A 49 -1.116 -0.432 -12.751 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.198 1.491 -10.692 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.066 -0.913 -10.417 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.656 0.226 -9.149 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.341 1.601 -9.840 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.549 1.793 -11.391 1.00 0.00 H new ATOM 788 N ALA A 50 1.051 -0.370 -9.317 1.00 0.00 N ATOM 789 CA ALA A 50 2.095 -1.251 -8.806 1.00 0.00 C ATOM 790 C ALA A 50 1.624 -1.935 -7.526 1.00 0.00 C ATOM 791 O ALA A 50 0.758 -1.428 -6.821 1.00 0.00 O ATOM 792 CB ALA A 50 3.370 -0.450 -8.524 1.00 0.00 C ATOM 0 H ALA A 50 0.727 0.335 -8.655 1.00 0.00 H new ATOM 0 HA ALA A 50 2.310 -2.010 -9.558 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.142 -1.118 -8.143 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.717 0.018 -9.445 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.159 0.321 -7.783 1.00 0.00 H new ATOM 798 N CYS A 51 2.199 -3.095 -7.235 1.00 0.00 N ATOM 799 CA CYS A 51 1.817 -3.836 -6.036 1.00 0.00 C ATOM 800 C CYS A 51 2.930 -3.801 -4.996 1.00 0.00 C ATOM 801 O CYS A 51 4.115 -3.737 -5.326 1.00 0.00 O ATOM 802 CB CYS A 51 1.509 -5.291 -6.384 1.00 0.00 C ATOM 803 SG CYS A 51 -0.177 -5.411 -7.034 1.00 0.00 S ATOM 0 H CYS A 51 2.921 -3.539 -7.802 1.00 0.00 H new ATOM 0 HA CYS A 51 0.927 -3.361 -5.624 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.222 -5.659 -7.122 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.615 -5.918 -5.499 1.00 0.00 H new ATOM 808 N ALA A 52 2.524 -3.849 -3.732 1.00 0.00 N ATOM 809 CA ALA A 52 3.474 -3.828 -2.625 1.00 0.00 C ATOM 810 C ALA A 52 2.810 -4.366 -1.361 1.00 0.00 C ATOM 811 O ALA A 52 1.638 -4.740 -1.375 1.00 0.00 O ATOM 812 CB ALA A 52 3.965 -2.403 -2.364 1.00 0.00 C ATOM 0 H ALA A 52 1.546 -3.903 -3.448 1.00 0.00 H new ATOM 0 HA ALA A 52 4.324 -4.455 -2.892 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.673 -2.408 -1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.456 -2.018 -3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.117 -1.766 -2.113 1.00 0.00 H new ATOM 818 N LEU A 53 3.565 -4.396 -0.268 1.00 0.00 N ATOM 819 CA LEU A 53 3.026 -4.885 0.999 1.00 0.00 C ATOM 820 C LEU A 53 2.309 -3.756 1.742 1.00 0.00 C ATOM 821 O LEU A 53 1.082 -3.697 1.765 1.00 0.00 O ATOM 822 CB LEU A 53 4.147 -5.449 1.880 1.00 0.00 C ATOM 823 CG LEU A 53 4.409 -6.949 1.718 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.113 -7.725 1.961 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.909 -7.227 0.299 1.00 0.00 C ATOM 0 H LEU A 53 4.538 -4.093 -0.231 1.00 0.00 H new ATOM 0 HA LEU A 53 2.313 -5.680 0.781 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.068 -4.909 1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.903 -5.249 2.923 1.00 0.00 H new ATOM 0 HG LEU A 53 5.162 -7.266 2.440 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.301 -8.792 1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.754 -7.527 2.971 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.359 -7.409 1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.096 -8.294 0.182 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.155 -6.910 -0.421 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.833 -6.675 0.124 1.00 0.00 H new ATOM 837 N ASP A 54 3.099 -2.864 2.340 1.00 0.00 N ATOM 838 CA ASP A 54 2.557 -1.720 3.087 1.00 0.00 C ATOM 839 C ASP A 54 3.689 -0.941 3.755 1.00 0.00 C ATOM 840 O ASP A 54 3.972 0.201 3.391 1.00 0.00 O ATOM 841 CB ASP A 54 1.554 -2.178 4.160 1.00 0.00 C ATOM 842 CG ASP A 54 0.966 -0.966 4.881 1.00 0.00 C ATOM 843 OD1 ASP A 54 0.741 0.038 4.226 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.749 -1.062 6.079 1.00 0.00 O ATOM 0 H ASP A 54 4.118 -2.908 2.324 1.00 0.00 H new ATOM 0 HA ASP A 54 2.038 -1.077 2.376 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.756 -2.759 3.698 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.050 -2.832 4.877 1.00 0.00 H new ATOM 849 N THR A 55 4.327 -1.563 4.743 1.00 0.00 N ATOM 850 CA THR A 55 5.418 -0.907 5.460 1.00 0.00 C ATOM 851 C THR A 55 6.755 -1.561 5.123 1.00 0.00 C ATOM 852 O THR A 55 7.560 -1.874 6.002 1.00 0.00 O ATOM 853 CB THR A 55 5.180 -0.980 6.969 1.00 0.00 C ATOM 854 OG1 THR A 55 5.210 -2.338 7.388 1.00 0.00 O ATOM 855 CG2 THR A 55 3.818 -0.372 7.294 1.00 0.00 C ATOM 0 H THR A 55 4.112 -2.507 5.063 1.00 0.00 H new ATOM 0 HA THR A 55 5.448 0.137 5.149 1.00 0.00 H new ATOM 0 HB THR A 55 5.960 -0.425 7.491 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.312 -2.724 7.312 1.00 0.00 H new ATOM 0 HG21 THR A 55 3.644 -0.422 8.369 1.00 0.00 H new ATOM 0 HG22 THR A 55 3.798 0.669 6.971 1.00 0.00 H new ATOM 0 HG23 THR A 55 3.038 -0.928 6.774 1.00 0.00 H new ATOM 863 N VAL A 56 6.975 -1.762 3.831 1.00 0.00 N ATOM 864 CA VAL A 56 8.215 -2.381 3.358 1.00 0.00 C ATOM 865 C VAL A 56 9.430 -1.558 3.790 1.00 0.00 C ATOM 866 O VAL A 56 10.465 -2.100 4.180 1.00 0.00 O ATOM 867 CB VAL A 56 8.209 -2.485 1.827 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.049 -3.373 1.377 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.042 -1.090 1.213 1.00 0.00 C ATOM 0 H VAL A 56 6.319 -1.509 3.092 1.00 0.00 H new ATOM 0 HA VAL A 56 8.278 -3.377 3.796 1.00 0.00 H new ATOM 0 HB VAL A 56 9.153 -2.918 1.496 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.047 -3.445 0.289 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.165 -4.368 1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.107 -2.940 1.714 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.038 -1.169 0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.100 -0.655 1.548 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.868 -0.453 1.528 1.00 0.00 H new ATOM 879 N GLY A 57 9.285 -0.243 3.693 1.00 0.00 N ATOM 880 CA GLY A 57 10.364 0.674 4.049 1.00 0.00 C ATOM 881 C GLY A 57 10.444 1.784 3.013 1.00 0.00 C ATOM 882 O GLY A 57 10.332 2.968 3.334 1.00 0.00 O ATOM 0 H GLY A 57 8.432 0.214 3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.186 1.096 5.038 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.311 0.137 4.097 1.00 0.00 H new ATOM 886 N TRP A 58 10.609 1.383 1.756 1.00 0.00 N ATOM 887 CA TRP A 58 10.670 2.343 0.660 1.00 0.00 C ATOM 888 C TRP A 58 9.283 2.952 0.393 1.00 0.00 C ATOM 889 O TRP A 58 9.154 3.925 -0.344 1.00 0.00 O ATOM 890 CB TRP A 58 11.209 1.670 -0.611 1.00 0.00 C ATOM 891 CG TRP A 58 10.262 0.610 -1.087 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.386 -0.716 -0.854 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.058 0.775 -1.883 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.328 -1.374 -1.459 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.484 -0.494 -2.107 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.418 1.898 -2.426 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.313 -0.644 -2.849 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.240 1.753 -3.175 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.689 0.483 -3.387 1.00 0.00 C ATOM 0 H TRP A 58 10.702 0.408 1.473 1.00 0.00 H new ATOM 0 HA TRP A 58 11.349 3.146 0.946 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.351 2.417 -1.392 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.186 1.230 -0.410 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.179 -1.185 -0.290 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.189 -2.384 -1.430 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.834 2.882 -2.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.891 -1.626 -3.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.756 2.625 -3.590 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.783 0.376 -3.965 1.00 0.00 H new ATOM 910 N VAL A 59 8.249 2.380 1.013 1.00 0.00 N ATOM 911 CA VAL A 59 6.897 2.894 0.845 1.00 0.00 C ATOM 912 C VAL A 59 6.727 4.124 1.737 1.00 0.00 C ATOM 913 O VAL A 59 6.056 5.084 1.372 1.00 0.00 O ATOM 914 CB VAL A 59 5.872 1.806 1.225 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.454 2.388 1.323 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.889 0.706 0.156 1.00 0.00 C ATOM 0 H VAL A 59 8.324 1.570 1.628 1.00 0.00 H new ATOM 0 HA VAL A 59 6.729 3.173 -0.195 1.00 0.00 H new ATOM 0 HB VAL A 59 6.146 1.399 2.199 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.754 1.597 1.592 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.432 3.167 2.085 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.168 2.814 0.361 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.167 -0.067 0.418 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.627 1.135 -0.811 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.885 0.268 0.101 1.00 0.00 H new ATOM 926 N GLN A 60 7.340 4.069 2.914 1.00 0.00 N ATOM 927 CA GLN A 60 7.257 5.172 3.871 1.00 0.00 C ATOM 928 C GLN A 60 7.738 6.480 3.245 1.00 0.00 C ATOM 929 O GLN A 60 7.096 7.517 3.389 1.00 0.00 O ATOM 930 CB GLN A 60 8.099 4.864 5.114 1.00 0.00 C ATOM 931 CG GLN A 60 7.215 4.223 6.189 1.00 0.00 C ATOM 932 CD GLN A 60 6.675 2.887 5.684 1.00 0.00 C ATOM 933 OE1 GLN A 60 7.243 1.833 5.967 1.00 0.00 O ATOM 934 NE2 GLN A 60 5.599 2.872 4.945 1.00 0.00 N ATOM 0 H GLN A 60 7.899 3.276 3.230 1.00 0.00 H new ATOM 0 HA GLN A 60 6.212 5.284 4.158 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.917 4.192 4.854 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.548 5.780 5.497 1.00 0.00 H new ATOM 0 HG2 GLN A 60 7.790 4.072 7.103 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.389 4.889 6.438 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.129 3.746 4.711 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.228 1.986 4.602 1.00 0.00 H new ATOM 943 N ARG A 61 8.870 6.427 2.546 1.00 0.00 N ATOM 944 CA ARG A 61 9.394 7.634 1.911 1.00 0.00 C ATOM 945 C ARG A 61 8.497 8.042 0.738 1.00 0.00 C ATOM 946 O ARG A 61 8.374 9.225 0.420 1.00 0.00 O ATOM 947 CB ARG A 61 10.842 7.432 1.435 1.00 0.00 C ATOM 948 CG ARG A 61 10.898 6.335 0.378 1.00 0.00 C ATOM 949 CD ARG A 61 12.289 5.698 0.371 1.00 0.00 C ATOM 950 NE ARG A 61 12.402 4.724 -0.718 1.00 0.00 N ATOM 951 CZ ARG A 61 13.590 4.307 -1.181 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.714 4.740 -0.663 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.628 3.449 -2.164 1.00 0.00 N ATOM 0 H ARG A 61 9.429 5.585 2.407 1.00 0.00 H new ATOM 0 HA ARG A 61 9.397 8.433 2.652 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.231 8.364 1.024 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.477 7.166 2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.142 5.578 0.585 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.673 6.751 -0.604 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.049 6.471 0.256 1.00 0.00 H new ATOM 0 HD3 ARG A 61 12.476 5.207 1.326 1.00 0.00 H new ATOM 0 HE ARG A 61 11.550 4.351 -1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.696 5.408 0.108 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.606 4.409 -1.031 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.760 3.102 -2.572 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.526 3.125 -2.524 1.00 0.00 H new ATOM 967 N HIS A 62 7.852 7.052 0.116 1.00 0.00 N ATOM 968 CA HIS A 62 6.946 7.328 -0.997 1.00 0.00 C ATOM 969 C HIS A 62 5.643 7.927 -0.479 1.00 0.00 C ATOM 970 O HIS A 62 5.117 8.891 -1.035 1.00 0.00 O ATOM 971 CB HIS A 62 6.617 6.043 -1.763 1.00 0.00 C ATOM 972 CG HIS A 62 7.710 5.724 -2.746 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.026 5.539 -2.362 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.689 5.551 -4.108 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.738 5.269 -3.472 1.00 0.00 C ATOM 976 NE2 HIS A 62 8.971 5.263 -4.564 1.00 0.00 N ATOM 0 H HIS A 62 7.939 6.066 0.361 1.00 0.00 H new ATOM 0 HA HIS A 62 7.444 8.032 -1.664 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.496 5.216 -1.063 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.669 6.158 -2.288 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.390 5.597 -1.411 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.810 5.627 -4.731 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.801 5.080 -3.478 1.00 0.00 H new ATOM 984 N ARG A 63 5.127 7.334 0.591 1.00 0.00 N ATOM 985 CA ARG A 63 3.875 7.796 1.188 1.00 0.00 C ATOM 986 C ARG A 63 4.098 9.048 2.034 1.00 0.00 C ATOM 987 O ARG A 63 3.176 9.832 2.248 1.00 0.00 O ATOM 988 CB ARG A 63 3.232 6.697 2.045 1.00 0.00 C ATOM 989 CG ARG A 63 4.199 6.227 3.134 1.00 0.00 C ATOM 990 CD ARG A 63 3.823 6.862 4.475 1.00 0.00 C ATOM 991 NE ARG A 63 3.006 5.942 5.270 1.00 0.00 N ATOM 992 CZ ARG A 63 2.268 6.359 6.309 1.00 0.00 C ATOM 993 NH1 ARG A 63 2.244 7.622 6.664 1.00 0.00 N ATOM 994 NH2 ARG A 63 1.560 5.493 6.979 1.00 0.00 N ATOM 0 H ARG A 63 5.552 6.536 1.063 1.00 0.00 H new ATOM 0 HA ARG A 63 3.197 8.043 0.371 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.317 7.074 2.502 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.950 5.855 1.414 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.169 5.140 3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.220 6.498 2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.727 7.123 5.026 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.275 7.789 4.304 1.00 0.00 H new ATOM 0 HE ARG A 63 2.998 4.952 5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.794 8.308 6.146 1.00 0.00 H new ATOM 0 HH12 ARG A 63 1.676 7.918 7.458 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.571 4.509 6.711 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.995 5.800 7.771 1.00 0.00 H new ATOM 1008 N LYS A 64 5.331 9.247 2.497 1.00 0.00 N ATOM 1009 CA LYS A 64 5.638 10.436 3.289 1.00 0.00 C ATOM 1010 C LYS A 64 5.589 11.672 2.389 1.00 0.00 C ATOM 1011 O LYS A 64 5.256 12.770 2.834 1.00 0.00 O ATOM 1012 CB LYS A 64 7.027 10.326 3.928 1.00 0.00 C ATOM 1013 CG LYS A 64 7.276 11.529 4.846 1.00 0.00 C ATOM 1014 CD LYS A 64 8.745 11.948 4.757 1.00 0.00 C ATOM 1015 CE LYS A 64 9.160 12.641 6.057 1.00 0.00 C ATOM 1016 NZ LYS A 64 9.804 11.651 6.965 1.00 0.00 N ATOM 0 H LYS A 64 6.117 8.616 2.342 1.00 0.00 H new ATOM 0 HA LYS A 64 4.898 10.522 4.084 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.102 9.400 4.499 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.792 10.285 3.152 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.632 12.360 4.556 1.00 0.00 H new ATOM 0 HG3 LYS A 64 7.022 11.273 5.875 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.373 11.074 4.582 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.891 12.620 3.912 1.00 0.00 H new ATOM 0 HE2 LYS A 64 9.851 13.456 5.842 1.00 0.00 H new ATOM 0 HE3 LYS A 64 8.288 13.081 6.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 10.086 12.122 7.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 9.131 10.887 7.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 10.645 11.251 6.502 1.00 0.00 H new ATOM 1030 N MET A 65 5.919 11.473 1.111 1.00 0.00 N ATOM 1031 CA MET A 65 5.905 12.571 0.147 1.00 0.00 C ATOM 1032 C MET A 65 4.585 12.584 -0.618 1.00 0.00 C ATOM 1033 O MET A 65 3.959 13.630 -0.791 1.00 0.00 O ATOM 1034 CB MET A 65 7.057 12.421 -0.849 1.00 0.00 C ATOM 1035 CG MET A 65 8.384 12.703 -0.139 1.00 0.00 C ATOM 1036 SD MET A 65 9.569 13.390 -1.323 1.00 0.00 S ATOM 1037 CE MET A 65 10.019 11.831 -2.125 1.00 0.00 C ATOM 0 H MET A 65 6.196 10.571 0.724 1.00 0.00 H new ATOM 0 HA MET A 65 6.019 13.506 0.695 1.00 0.00 H new ATOM 0 HB2 MET A 65 7.062 11.414 -1.267 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.924 13.111 -1.682 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.228 13.402 0.682 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.779 11.784 0.295 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.082 11.981 -3.203 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.985 11.494 -1.748 1.00 0.00 H new ATOM 0 HE3 MET A 65 9.261 11.078 -1.908 1.00 0.00 H new ATOM 1047 N LEU A 66 4.168 11.404 -1.073 1.00 0.00 N ATOM 1048 CA LEU A 66 2.917 11.279 -1.819 1.00 0.00 C ATOM 1049 C LEU A 66 1.771 10.938 -0.871 1.00 0.00 C ATOM 1050 O LEU A 66 1.965 10.822 0.337 1.00 0.00 O ATOM 1051 CB LEU A 66 3.031 10.186 -2.884 1.00 0.00 C ATOM 1052 CG LEU A 66 3.938 10.524 -4.071 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.422 11.786 -4.765 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.366 10.770 -3.575 1.00 0.00 C ATOM 0 H LEU A 66 4.673 10.528 -0.940 1.00 0.00 H new ATOM 0 HA LEU A 66 2.716 12.233 -2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.403 9.277 -2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 66 2.033 9.964 -3.262 1.00 0.00 H new ATOM 0 HG LEU A 66 3.935 9.691 -4.774 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.068 12.026 -5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.406 11.616 -5.122 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.424 12.616 -4.059 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.009 11.010 -4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.368 11.602 -2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.739 9.873 -3.079 1.00 0.00 H new ATOM 1066 N ARG A 67 0.572 10.783 -1.427 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.593 10.460 -0.607 1.00 0.00 C ATOM 1068 C ARG A 67 -1.504 9.468 -1.323 1.00 0.00 C ATOM 1069 O ARG A 67 -1.218 9.030 -2.436 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.391 11.725 -0.286 1.00 0.00 C ATOM 1071 CG ARG A 67 -0.566 12.631 0.629 1.00 0.00 C ATOM 1072 CD ARG A 67 -1.226 14.010 0.718 1.00 0.00 C ATOM 1073 NE ARG A 67 -1.074 14.572 2.062 1.00 0.00 N ATOM 1074 CZ ARG A 67 0.100 15.043 2.509 1.00 0.00 C ATOM 1075 NH1 ARG A 67 1.174 15.018 1.756 1.00 0.00 N ATOM 1076 NH2 ARG A 67 0.175 15.535 3.716 1.00 0.00 N ATOM 0 H ARG A 67 0.382 10.874 -2.425 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.231 10.012 0.318 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.643 12.252 -1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.332 11.461 0.198 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.489 12.189 1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.449 12.727 0.243 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -0.778 14.681 -0.015 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.284 13.929 0.470 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.887 14.606 2.678 1.00 0.00 H new ATOM 0 HH11 ARG A 67 1.126 14.635 0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 67 2.057 15.381 2.115 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -0.654 15.559 4.310 1.00 0.00 H new ATOM 0 HH22 ARG A 67 1.063 15.896 4.065 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.608 9.118 -0.662 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.572 8.172 -1.226 1.00 0.00 C ATOM 1092 C HIS A 68 -4.032 8.619 -2.612 1.00 0.00 C ATOM 1093 O HIS A 68 -4.487 9.747 -2.799 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.794 8.051 -0.315 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.525 7.027 0.753 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -3.663 7.272 1.810 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -4.996 5.752 0.940 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -3.642 6.168 2.579 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -4.437 5.211 2.095 1.00 0.00 N ATOM 0 H HIS A 68 -2.857 9.474 0.261 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.075 7.205 -1.309 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.019 9.016 0.140 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.668 7.762 -0.898 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.694 5.245 0.290 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -3.053 6.068 3.479 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -4.600 4.283 2.487 1.00 0.00 H new ATOM 1107 N CYS A 69 -3.903 7.717 -3.580 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.306 8.017 -4.952 1.00 0.00 C ATOM 1109 C CYS A 69 -5.797 8.368 -5.010 1.00 0.00 C ATOM 1110 O CYS A 69 -6.557 8.003 -4.113 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.042 6.818 -5.865 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.305 6.319 -5.728 1.00 0.00 S ATOM 0 H CYS A 69 -3.526 6.779 -3.443 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.718 8.869 -5.293 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.692 5.988 -5.589 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.276 7.076 -6.898 1.00 0.00 H new