USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=12 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 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 30 ASN :FLIP amide:sc= -1.64 F(o=-3.6!,f=-1.6) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.179 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0.0665 USER MOD Single : A 36 SER OG : rot 55:sc= 1.22 USER MOD Single : A 37 ASN : amide:sc= -2.61 K(o=-2.6,f=-11!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN :FLIP amide:sc= -2.35 F(o=-3.8!,f=-2.4) USER MOD Single : A 62 HIS : no HE2:sc= -14.8! C(o=-15!,f=-23!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HE2:sc= 0.517 K(o=0.52,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -1.051 -9.115 -6.546 1.00 0.00 N ATOM 177 CA CYS A 12 -0.300 -9.249 -7.791 1.00 0.00 C ATOM 178 C CYS A 12 0.724 -10.370 -7.669 1.00 0.00 C ATOM 179 O CYS A 12 0.833 -11.023 -6.633 1.00 0.00 O ATOM 180 CB CYS A 12 0.447 -7.955 -8.111 1.00 0.00 C ATOM 181 SG CYS A 12 -0.735 -6.626 -8.451 1.00 0.00 S ATOM 0 HA CYS A 12 -1.011 -9.472 -8.586 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.087 -7.678 -7.273 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.097 -8.104 -8.973 1.00 0.00 H new ATOM 186 N PHE A 13 1.491 -10.569 -8.737 1.00 0.00 N ATOM 187 CA PHE A 13 2.526 -11.597 -8.736 1.00 0.00 C ATOM 188 C PHE A 13 3.806 -11.018 -8.151 1.00 0.00 C ATOM 189 O PHE A 13 4.426 -11.600 -7.262 1.00 0.00 O ATOM 190 CB PHE A 13 2.807 -12.084 -10.161 1.00 0.00 C ATOM 191 CG PHE A 13 2.028 -13.350 -10.429 1.00 0.00 C ATOM 192 CD1 PHE A 13 0.714 -13.277 -10.904 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.623 -14.597 -10.205 1.00 0.00 C ATOM 194 CE1 PHE A 13 -0.008 -14.451 -11.152 1.00 0.00 C ATOM 195 CE2 PHE A 13 1.902 -15.771 -10.453 1.00 0.00 C ATOM 196 CZ PHE A 13 0.587 -15.698 -10.927 1.00 0.00 C ATOM 0 H PHE A 13 1.417 -10.038 -9.605 1.00 0.00 H new ATOM 0 HA PHE A 13 2.180 -12.439 -8.136 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.527 -11.314 -10.880 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.874 -12.268 -10.289 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.256 -12.315 -11.079 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.638 -14.653 -9.841 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.023 -14.394 -11.517 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.360 -16.733 -10.279 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.031 -16.604 -11.119 1.00 0.00 H new ATOM 206 N SER A 14 4.186 -9.852 -8.664 1.00 0.00 N ATOM 207 CA SER A 14 5.387 -9.176 -8.194 1.00 0.00 C ATOM 208 C SER A 14 5.029 -7.799 -7.642 1.00 0.00 C ATOM 209 O SER A 14 4.149 -7.116 -8.164 1.00 0.00 O ATOM 210 CB SER A 14 6.390 -9.009 -9.335 1.00 0.00 C ATOM 211 OG SER A 14 6.872 -10.286 -9.728 1.00 0.00 O ATOM 0 H SER A 14 3.682 -9.359 -9.401 1.00 0.00 H new ATOM 0 HA SER A 14 5.835 -9.784 -7.408 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.916 -8.510 -10.181 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.219 -8.377 -9.016 1.00 0.00 H new ATOM 0 HG SER A 14 7.514 -10.182 -10.461 1.00 0.00 H new ATOM 217 N PHE A 15 5.718 -7.401 -6.578 1.00 0.00 N ATOM 218 CA PHE A 15 5.462 -6.103 -5.960 1.00 0.00 C ATOM 219 C PHE A 15 6.530 -5.095 -6.376 1.00 0.00 C ATOM 220 O PHE A 15 7.362 -5.375 -7.238 1.00 0.00 O ATOM 221 CB PHE A 15 5.448 -6.239 -4.430 1.00 0.00 C ATOM 222 CG PHE A 15 4.295 -7.122 -3.948 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.279 -7.562 -4.821 1.00 0.00 C ATOM 224 CD2 PHE A 15 4.254 -7.496 -2.601 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.241 -8.368 -4.343 1.00 0.00 C ATOM 226 CE2 PHE A 15 3.212 -8.303 -2.125 1.00 0.00 C ATOM 227 CZ PHE A 15 2.208 -8.739 -2.995 1.00 0.00 C ATOM 0 H PHE A 15 6.450 -7.951 -6.129 1.00 0.00 H new ATOM 0 HA PHE A 15 4.489 -5.747 -6.297 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.395 -6.662 -4.094 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.362 -5.251 -3.978 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.302 -7.276 -5.862 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.028 -7.162 -1.926 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.465 -8.704 -5.015 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.184 -8.589 -1.084 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.407 -9.362 -2.626 1.00 0.00 H new ATOM 237 N ALA A 16 6.495 -3.916 -5.759 1.00 0.00 N ATOM 238 CA ALA A 16 7.461 -2.868 -6.079 1.00 0.00 C ATOM 239 C ALA A 16 8.657 -2.907 -5.122 1.00 0.00 C ATOM 240 O ALA A 16 9.170 -1.870 -4.704 1.00 0.00 O ATOM 241 CB ALA A 16 6.793 -1.493 -5.990 1.00 0.00 C ATOM 0 H ALA A 16 5.815 -3.664 -5.042 1.00 0.00 H new ATOM 0 HA ALA A 16 7.818 -3.043 -7.094 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.521 -0.718 -6.230 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.965 -1.444 -6.697 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.417 -1.336 -4.979 1.00 0.00 H new ATOM 247 N GLU A 17 9.101 -4.117 -4.786 1.00 0.00 N ATOM 248 CA GLU A 17 10.241 -4.276 -3.884 1.00 0.00 C ATOM 249 C GLU A 17 11.497 -3.621 -4.465 1.00 0.00 C ATOM 250 O GLU A 17 12.422 -3.268 -3.732 1.00 0.00 O ATOM 251 CB GLU A 17 10.523 -5.761 -3.636 1.00 0.00 C ATOM 252 CG GLU A 17 10.768 -6.472 -4.970 1.00 0.00 C ATOM 253 CD GLU A 17 10.264 -7.909 -4.881 1.00 0.00 C ATOM 254 OE1 GLU A 17 10.647 -8.595 -3.948 1.00 0.00 O ATOM 255 OE2 GLU A 17 9.501 -8.302 -5.749 1.00 0.00 O ATOM 0 H GLU A 17 8.695 -4.991 -5.119 1.00 0.00 H new ATOM 0 HA GLU A 17 9.987 -3.788 -2.943 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.393 -5.872 -2.989 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.680 -6.219 -3.119 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.255 -5.945 -5.775 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.831 -6.463 -5.209 1.00 0.00 H new ATOM 262 N GLN A 18 11.524 -3.466 -5.789 1.00 0.00 N ATOM 263 CA GLN A 18 12.675 -2.858 -6.458 1.00 0.00 C ATOM 264 C GLN A 18 12.915 -1.441 -5.943 1.00 0.00 C ATOM 265 O GLN A 18 12.225 -0.967 -5.041 1.00 0.00 O ATOM 266 CB GLN A 18 12.443 -2.807 -7.970 1.00 0.00 C ATOM 267 CG GLN A 18 12.879 -4.132 -8.598 1.00 0.00 C ATOM 268 CD GLN A 18 13.377 -3.884 -10.017 1.00 0.00 C ATOM 269 OE1 GLN A 18 14.554 -4.088 -10.314 1.00 0.00 O ATOM 270 NE2 GLN A 18 12.541 -3.451 -10.921 1.00 0.00 N ATOM 0 H GLN A 18 10.770 -3.750 -6.415 1.00 0.00 H new ATOM 0 HA GLN A 18 13.550 -3.470 -6.241 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.390 -2.621 -8.181 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.006 -1.982 -8.407 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.667 -4.588 -7.999 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.044 -4.832 -8.612 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.566 -3.282 -10.675 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.863 -3.282 -11.874 1.00 0.00 H new ATOM 279 N GLU A 19 13.906 -0.771 -6.527 1.00 0.00 N ATOM 280 CA GLU A 19 14.235 0.594 -6.121 1.00 0.00 C ATOM 281 C GLU A 19 13.513 1.607 -7.005 1.00 0.00 C ATOM 282 O GLU A 19 13.870 1.811 -8.166 1.00 0.00 O ATOM 283 CB GLU A 19 15.746 0.841 -6.209 1.00 0.00 C ATOM 284 CG GLU A 19 16.271 0.420 -7.590 1.00 0.00 C ATOM 285 CD GLU A 19 17.123 -0.841 -7.460 1.00 0.00 C ATOM 286 OE1 GLU A 19 16.551 -1.900 -7.262 1.00 0.00 O ATOM 287 OE2 GLU A 19 18.333 -0.727 -7.562 1.00 0.00 O ATOM 0 H GLU A 19 14.490 -1.146 -7.275 1.00 0.00 H new ATOM 0 HA GLU A 19 13.911 0.717 -5.088 1.00 0.00 H new ATOM 0 HB2 GLU A 19 15.960 1.896 -6.036 1.00 0.00 H new ATOM 0 HB3 GLU A 19 16.260 0.279 -5.429 1.00 0.00 H new ATOM 0 HG2 GLU A 19 15.436 0.237 -8.266 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.862 1.226 -8.025 1.00 0.00 H new ATOM 294 N ILE A 20 12.496 2.247 -6.435 1.00 0.00 N ATOM 295 CA ILE A 20 11.726 3.255 -7.174 1.00 0.00 C ATOM 296 C ILE A 20 12.172 4.663 -6.746 1.00 0.00 C ATOM 297 O ILE A 20 12.133 4.982 -5.561 1.00 0.00 O ATOM 298 CB ILE A 20 10.194 3.128 -6.955 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.857 2.404 -5.624 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.563 2.384 -8.142 1.00 0.00 C ATOM 301 CD1 ILE A 20 10.113 0.889 -5.727 1.00 0.00 C ATOM 0 H ILE A 20 12.185 2.092 -5.476 1.00 0.00 H new ATOM 0 HA ILE A 20 11.923 3.086 -8.233 1.00 0.00 H new ATOM 0 HB ILE A 20 9.779 4.134 -6.890 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.460 2.822 -4.818 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.813 2.581 -5.366 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.488 2.296 -7.986 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.752 2.938 -9.061 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.001 1.389 -8.222 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.867 0.413 -4.778 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.491 0.468 -6.516 1.00 0.00 H new ATOM 0 HD13 ILE A 20 11.163 0.712 -5.960 1.00 0.00 H new ATOM 313 N PRO A 21 12.600 5.534 -7.682 1.00 0.00 N ATOM 314 CA PRO A 21 13.033 6.898 -7.330 1.00 0.00 C ATOM 315 C PRO A 21 11.899 7.919 -7.430 1.00 0.00 C ATOM 316 O PRO A 21 12.132 9.103 -7.674 1.00 0.00 O ATOM 317 CB PRO A 21 14.077 7.173 -8.407 1.00 0.00 C ATOM 318 CG PRO A 21 13.736 6.276 -9.600 1.00 0.00 C ATOM 319 CD PRO A 21 12.702 5.245 -9.128 1.00 0.00 C ATOM 0 HA PRO A 21 13.390 6.977 -6.303 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.064 8.223 -8.698 1.00 0.00 H new ATOM 0 HB3 PRO A 21 15.079 6.958 -8.037 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.337 6.869 -10.423 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.631 5.777 -9.972 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.745 5.368 -9.635 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.033 4.223 -9.315 1.00 0.00 H new ATOM 327 N LEU A 22 10.669 7.440 -7.272 1.00 0.00 N ATOM 328 CA LEU A 22 9.495 8.308 -7.379 1.00 0.00 C ATOM 329 C LEU A 22 9.397 8.937 -8.773 1.00 0.00 C ATOM 330 O LEU A 22 8.645 9.889 -8.983 1.00 0.00 O ATOM 331 CB LEU A 22 9.528 9.425 -6.330 1.00 0.00 C ATOM 332 CG LEU A 22 9.008 9.052 -4.937 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.567 8.551 -5.049 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.880 7.956 -4.330 1.00 0.00 C ATOM 0 H LEU A 22 10.457 6.463 -7.071 1.00 0.00 H new ATOM 0 HA LEU A 22 8.622 7.680 -7.204 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.556 9.774 -6.231 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.941 10.264 -6.703 1.00 0.00 H new ATOM 0 HG LEU A 22 9.043 9.933 -4.296 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.196 8.285 -4.059 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.941 9.336 -5.473 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.536 7.674 -5.695 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.503 7.697 -3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.854 7.074 -4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.906 8.313 -4.245 1.00 0.00 H new ATOM 346 N ARG A 23 10.131 8.375 -9.732 1.00 0.00 N ATOM 347 CA ARG A 23 10.086 8.860 -11.107 1.00 0.00 C ATOM 348 C ARG A 23 9.234 7.911 -11.956 1.00 0.00 C ATOM 349 O ARG A 23 8.771 8.268 -13.038 1.00 0.00 O ATOM 350 CB ARG A 23 11.495 8.937 -11.699 1.00 0.00 C ATOM 351 CG ARG A 23 12.201 10.188 -11.174 1.00 0.00 C ATOM 352 CD ARG A 23 13.371 10.539 -12.096 1.00 0.00 C ATOM 353 NE ARG A 23 12.895 10.805 -13.455 1.00 0.00 N ATOM 354 CZ ARG A 23 12.318 11.968 -13.793 1.00 0.00 C ATOM 355 NH1 ARG A 23 12.151 12.926 -12.912 1.00 0.00 N ATOM 356 NH2 ARG A 23 11.914 12.148 -15.020 1.00 0.00 N ATOM 0 H ARG A 23 10.761 7.587 -9.582 1.00 0.00 H new ATOM 0 HA ARG A 23 9.648 9.858 -11.109 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.063 8.046 -11.431 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.443 8.966 -12.787 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.500 11.021 -11.126 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.562 10.016 -10.160 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.895 11.414 -11.711 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.088 9.719 -12.110 1.00 0.00 H new ATOM 0 HE ARG A 23 13.006 10.083 -14.167 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.462 12.794 -11.950 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.710 13.803 -13.190 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.038 11.408 -15.711 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.474 13.028 -15.288 1.00 0.00 H new ATOM 370 N ALA A 24 9.018 6.697 -11.434 1.00 0.00 N ATOM 371 CA ALA A 24 8.209 5.700 -12.120 1.00 0.00 C ATOM 372 C ALA A 24 6.829 5.634 -11.468 1.00 0.00 C ATOM 373 O ALA A 24 5.822 5.369 -12.124 1.00 0.00 O ATOM 374 CB ALA A 24 8.882 4.325 -12.029 1.00 0.00 C ATOM 0 H ALA A 24 9.395 6.388 -10.538 1.00 0.00 H new ATOM 0 HA ALA A 24 8.109 5.979 -13.169 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.270 3.585 -12.545 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.866 4.370 -12.495 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.989 4.041 -10.982 1.00 0.00 H new ATOM 380 N ILE A 25 6.806 5.886 -10.159 1.00 0.00 N ATOM 381 CA ILE A 25 5.568 5.868 -9.394 1.00 0.00 C ATOM 382 C ILE A 25 5.028 7.288 -9.254 1.00 0.00 C ATOM 383 O ILE A 25 5.764 8.263 -9.403 1.00 0.00 O ATOM 384 CB ILE A 25 5.823 5.277 -8.006 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.517 3.919 -8.153 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.503 5.092 -7.266 1.00 0.00 C ATOM 387 CD1 ILE A 25 6.919 3.400 -6.774 1.00 0.00 C ATOM 0 H ILE A 25 7.636 6.105 -9.608 1.00 0.00 H new ATOM 0 HA ILE A 25 4.835 5.253 -9.917 1.00 0.00 H new ATOM 0 HB ILE A 25 6.458 5.958 -7.439 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.849 3.208 -8.640 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.398 4.016 -8.788 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.695 4.671 -6.279 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.008 6.057 -7.159 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.861 4.416 -7.830 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.413 2.434 -6.879 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.602 4.108 -6.304 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.030 3.288 -6.154 1.00 0.00 H new ATOM 399 N LEU A 26 3.733 7.395 -8.988 1.00 0.00 N ATOM 400 CA LEU A 26 3.102 8.707 -8.855 1.00 0.00 C ATOM 401 C LEU A 26 2.330 8.845 -7.545 1.00 0.00 C ATOM 402 O LEU A 26 2.283 9.923 -6.954 1.00 0.00 O ATOM 403 CB LEU A 26 2.141 8.944 -10.015 1.00 0.00 C ATOM 404 CG LEU A 26 2.809 9.061 -11.384 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.738 9.282 -12.448 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.776 10.247 -11.381 1.00 0.00 C ATOM 0 H LEU A 26 3.104 6.602 -8.861 1.00 0.00 H new ATOM 0 HA LEU A 26 3.902 9.447 -8.862 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.421 8.126 -10.046 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.578 9.857 -9.822 1.00 0.00 H new ATOM 0 HG LEU A 26 3.360 8.146 -11.602 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.210 9.366 -13.427 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.047 8.439 -12.449 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.191 10.199 -12.229 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.253 10.330 -12.358 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.227 11.164 -11.166 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.538 10.093 -10.617 1.00 0.00 H new ATOM 418 N CYS A 27 1.703 7.759 -7.108 1.00 0.00 N ATOM 419 CA CYS A 27 0.914 7.801 -5.878 1.00 0.00 C ATOM 420 C CYS A 27 0.763 6.385 -5.304 1.00 0.00 C ATOM 421 O CYS A 27 0.889 5.398 -6.025 1.00 0.00 O ATOM 422 CB CYS A 27 -0.470 8.413 -6.203 1.00 0.00 C ATOM 423 SG CYS A 27 -1.648 8.224 -4.842 1.00 0.00 S ATOM 0 H CYS A 27 1.723 6.853 -7.576 1.00 0.00 H new ATOM 0 HA CYS A 27 1.414 8.415 -5.129 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.351 9.472 -6.432 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.873 7.937 -7.097 1.00 0.00 H new ATOM 428 N TYR A 28 0.473 6.296 -3.999 1.00 0.00 N ATOM 429 CA TYR A 28 0.292 4.992 -3.368 1.00 0.00 C ATOM 430 C TYR A 28 -1.048 4.916 -2.627 1.00 0.00 C ATOM 431 O TYR A 28 -1.637 5.933 -2.263 1.00 0.00 O ATOM 432 CB TYR A 28 1.491 4.647 -2.445 1.00 0.00 C ATOM 433 CG TYR A 28 1.229 4.932 -0.972 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.714 6.170 -0.574 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.513 3.948 -0.015 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.482 6.425 0.785 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.283 4.201 1.343 1.00 0.00 C ATOM 438 CZ TYR A 28 0.768 5.441 1.743 1.00 0.00 C ATOM 439 OH TYR A 28 0.538 5.694 3.081 1.00 0.00 O ATOM 0 H TYR A 28 0.362 7.095 -3.375 1.00 0.00 H new ATOM 0 HA TYR A 28 0.265 4.237 -4.153 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.738 3.592 -2.564 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.362 5.217 -2.767 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.496 6.928 -1.312 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.910 2.993 -0.326 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.083 7.380 1.094 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.502 3.442 2.080 1.00 0.00 H new ATOM 0 HH TYR A 28 0.789 4.908 3.610 1.00 0.00 H new ATOM 449 N ARG A 29 -1.509 3.687 -2.413 1.00 0.00 N ATOM 450 CA ARG A 29 -2.772 3.461 -1.716 1.00 0.00 C ATOM 451 C ARG A 29 -2.822 2.039 -1.164 1.00 0.00 C ATOM 452 O ARG A 29 -2.401 1.087 -1.823 1.00 0.00 O ATOM 453 CB ARG A 29 -3.960 3.680 -2.658 1.00 0.00 C ATOM 454 CG ARG A 29 -3.775 2.855 -3.939 1.00 0.00 C ATOM 455 CD ARG A 29 -4.673 1.617 -3.891 1.00 0.00 C ATOM 456 NE ARG A 29 -6.085 2.005 -3.872 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.696 2.519 -4.949 1.00 0.00 C ATOM 458 NH1 ARG A 29 -6.054 2.689 -6.080 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.956 2.855 -4.871 1.00 0.00 N ATOM 0 H ARG A 29 -1.030 2.837 -2.710 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.836 4.174 -0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.886 3.392 -2.161 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.047 4.738 -2.907 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.021 3.461 -4.811 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.732 2.556 -4.042 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.476 0.984 -4.756 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.441 1.027 -3.005 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.620 1.880 -3.013 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.071 2.428 -6.152 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.538 3.082 -6.887 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.465 2.725 -3.997 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.431 3.247 -5.684 1.00 0.00 H new ATOM 473 N ASN A 30 -3.332 1.908 0.057 1.00 0.00 N ATOM 474 CA ASN A 30 -3.423 0.599 0.700 1.00 0.00 C ATOM 475 C ASN A 30 -4.660 -0.159 0.228 1.00 0.00 C ATOM 476 O ASN A 30 -5.734 0.417 0.055 1.00 0.00 O ATOM 477 CB ASN A 30 -3.490 0.755 2.220 1.00 0.00 C ATOM 478 CG ASN A 30 -2.308 1.592 2.699 1.00 0.00 C ATOM 479 OD1 ASN A 30 -1.109 1.079 2.670 1.00 0.00 O flip ATOM 480 ND2 ASN A 30 -2.478 2.739 3.111 1.00 0.00 N flip ATOM 0 H ASN A 30 -3.686 2.683 0.617 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.531 0.035 0.425 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.427 1.233 2.506 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.473 -0.225 2.698 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.416 3.139 3.133 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.681 3.290 3.430 1.00 0.00 H new ATOM 487 N THR A 31 -4.493 -1.465 0.034 1.00 0.00 N ATOM 488 CA THR A 31 -5.596 -2.312 -0.406 1.00 0.00 C ATOM 489 C THR A 31 -5.998 -3.265 0.719 1.00 0.00 C ATOM 490 O THR A 31 -5.422 -3.238 1.806 1.00 0.00 O ATOM 491 CB THR A 31 -5.198 -3.118 -1.650 1.00 0.00 C ATOM 492 OG1 THR A 31 -6.274 -3.965 -2.029 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.960 -3.968 -1.352 1.00 0.00 C ATOM 0 H THR A 31 -3.610 -1.956 0.174 1.00 0.00 H new ATOM 0 HA THR A 31 -6.442 -1.674 -0.661 1.00 0.00 H new ATOM 0 HB THR A 31 -4.969 -2.429 -2.463 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.021 -4.479 -2.824 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.686 -4.536 -2.241 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.133 -3.318 -1.067 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.179 -4.656 -0.535 1.00 0.00 H new ATOM 501 N SER A 32 -6.996 -4.105 0.449 1.00 0.00 N ATOM 502 CA SER A 32 -7.474 -5.063 1.449 1.00 0.00 C ATOM 503 C SER A 32 -6.334 -5.940 1.962 1.00 0.00 C ATOM 504 O SER A 32 -5.234 -5.942 1.409 1.00 0.00 O ATOM 505 CB SER A 32 -8.546 -5.969 0.845 1.00 0.00 C ATOM 506 OG SER A 32 -9.792 -5.284 0.837 1.00 0.00 O ATOM 0 H SER A 32 -7.486 -4.143 -0.445 1.00 0.00 H new ATOM 0 HA SER A 32 -7.889 -4.489 2.278 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.268 -6.253 -0.170 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.628 -6.890 1.423 1.00 0.00 H new ATOM 0 HG SER A 32 -10.481 -5.863 0.448 1.00 0.00 H new ATOM 512 N SER A 33 -6.619 -6.696 3.020 1.00 0.00 N ATOM 513 CA SER A 33 -5.618 -7.592 3.597 1.00 0.00 C ATOM 514 C SER A 33 -5.768 -9.010 3.035 1.00 0.00 C ATOM 515 O SER A 33 -5.290 -9.978 3.627 1.00 0.00 O ATOM 516 CB SER A 33 -5.762 -7.643 5.118 1.00 0.00 C ATOM 517 OG SER A 33 -5.646 -6.329 5.645 1.00 0.00 O ATOM 0 H SER A 33 -7.524 -6.707 3.491 1.00 0.00 H new ATOM 0 HA SER A 33 -4.634 -7.204 3.335 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.727 -8.072 5.389 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.995 -8.288 5.546 1.00 0.00 H new ATOM 0 HG SER A 33 -5.740 -6.358 6.620 1.00 0.00 H new ATOM 523 N ILE A 34 -6.439 -9.124 1.883 1.00 0.00 N ATOM 524 CA ILE A 34 -6.652 -10.422 1.241 1.00 0.00 C ATOM 525 C ILE A 34 -5.329 -11.164 1.040 1.00 0.00 C ATOM 526 O ILE A 34 -5.221 -12.359 1.317 1.00 0.00 O ATOM 527 CB ILE A 34 -7.350 -10.233 -0.127 1.00 0.00 C ATOM 528 CG1 ILE A 34 -7.377 -11.565 -0.906 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.610 -9.180 -0.966 1.00 0.00 C ATOM 530 CD1 ILE A 34 -8.752 -11.775 -1.526 1.00 0.00 C ATOM 0 H ILE A 34 -6.842 -8.334 1.379 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.287 -11.018 1.897 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.371 -9.899 0.059 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.615 -11.556 -1.685 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.140 -12.392 -0.237 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.114 -9.059 -1.925 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.607 -8.228 -0.435 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.583 -9.505 -1.134 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.764 -12.717 -2.074 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.505 -11.804 -0.739 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.972 -10.955 -2.209 1.00 0.00 H new ATOM 542 N CYS A 35 -4.340 -10.449 0.524 1.00 0.00 N ATOM 543 CA CYS A 35 -3.035 -11.053 0.247 1.00 0.00 C ATOM 544 C CYS A 35 -2.501 -11.824 1.456 1.00 0.00 C ATOM 545 O CYS A 35 -2.150 -12.999 1.354 1.00 0.00 O ATOM 546 CB CYS A 35 -2.007 -9.988 -0.153 1.00 0.00 C ATOM 547 SG CYS A 35 -2.643 -8.969 -1.515 1.00 0.00 S ATOM 0 H CYS A 35 -4.410 -9.459 0.289 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.183 -11.747 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.777 -9.356 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.076 -10.468 -0.454 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.758 -8.073 -1.836 1.00 0.00 H new ATOM 552 N SER A 36 -2.447 -11.150 2.597 1.00 0.00 N ATOM 553 CA SER A 36 -1.957 -11.785 3.818 1.00 0.00 C ATOM 554 C SER A 36 -2.239 -10.905 5.034 1.00 0.00 C ATOM 555 O SER A 36 -3.144 -11.183 5.819 1.00 0.00 O ATOM 556 CB SER A 36 -0.452 -12.045 3.719 1.00 0.00 C ATOM 557 OG SER A 36 -0.234 -13.325 3.140 1.00 0.00 O ATOM 0 H SER A 36 -2.732 -10.177 2.705 1.00 0.00 H new ATOM 0 HA SER A 36 -2.480 -12.734 3.936 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.023 -11.273 3.113 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.003 -11.998 4.709 1.00 0.00 H new ATOM 0 HG SER A 36 -0.697 -13.377 2.278 1.00 0.00 H new ATOM 563 N ASN A 37 -1.452 -9.842 5.183 1.00 0.00 N ATOM 564 CA ASN A 37 -1.629 -8.932 6.314 1.00 0.00 C ATOM 565 C ASN A 37 -1.535 -7.474 5.866 1.00 0.00 C ATOM 566 O ASN A 37 -2.320 -6.630 6.297 1.00 0.00 O ATOM 567 CB ASN A 37 -0.580 -9.197 7.407 1.00 0.00 C ATOM 568 CG ASN A 37 0.806 -9.369 6.790 1.00 0.00 C ATOM 569 OD1 ASN A 37 1.340 -8.451 6.169 1.00 0.00 O ATOM 570 ND2 ASN A 37 1.428 -10.502 6.939 1.00 0.00 N ATOM 0 H ASN A 37 -0.696 -9.591 4.546 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.623 -9.115 6.723 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.568 -8.369 8.116 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.849 -10.093 7.967 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.358 -10.629 6.541 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.985 -11.263 7.454 1.00 0.00 H new ATOM 577 N GLU A 38 -0.567 -7.183 5.002 1.00 0.00 N ATOM 578 CA GLU A 38 -0.386 -5.820 4.513 1.00 0.00 C ATOM 579 C GLU A 38 -0.530 -5.770 2.995 1.00 0.00 C ATOM 580 O GLU A 38 0.352 -6.212 2.259 1.00 0.00 O ATOM 581 CB GLU A 38 0.997 -5.292 4.899 1.00 0.00 C ATOM 582 CG GLU A 38 0.972 -4.810 6.351 1.00 0.00 C ATOM 583 CD GLU A 38 1.440 -5.933 7.270 1.00 0.00 C ATOM 584 OE1 GLU A 38 2.570 -6.365 7.116 1.00 0.00 O ATOM 585 OE2 GLU A 38 0.660 -6.346 8.112 1.00 0.00 O ATOM 0 H GLU A 38 0.096 -7.863 4.630 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.155 -5.197 4.970 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.744 -6.076 4.778 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.283 -4.474 4.238 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.617 -3.939 6.467 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.036 -4.499 6.624 1.00 0.00 H new ATOM 592 N GLY A 39 -1.650 -5.219 2.538 1.00 0.00 N ATOM 593 CA GLY A 39 -1.902 -5.103 1.104 1.00 0.00 C ATOM 594 C GLY A 39 -1.766 -3.650 0.660 1.00 0.00 C ATOM 595 O GLY A 39 -2.531 -2.784 1.085 1.00 0.00 O ATOM 0 H GLY A 39 -2.392 -4.849 3.132 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.199 -5.727 0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.902 -5.469 0.873 1.00 0.00 H new ATOM 599 N LEU A 40 -0.774 -3.388 -0.186 1.00 0.00 N ATOM 600 CA LEU A 40 -0.537 -2.028 -0.667 1.00 0.00 C ATOM 601 C LEU A 40 -0.512 -1.987 -2.191 1.00 0.00 C ATOM 602 O LEU A 40 -0.240 -2.987 -2.854 1.00 0.00 O ATOM 603 CB LEU A 40 0.793 -1.504 -0.126 1.00 0.00 C ATOM 604 CG LEU A 40 1.222 -0.129 -0.637 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.228 0.922 -0.155 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.608 0.202 -0.088 1.00 0.00 C ATOM 0 H LEU A 40 -0.128 -4.089 -0.550 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.352 -1.398 -0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.731 -1.464 0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.574 -2.223 -0.374 1.00 0.00 H new ATOM 0 HG LEU A 40 1.249 -0.136 -1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.532 1.904 -0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.765 0.685 -0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.206 0.929 0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.918 1.182 -0.450 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.575 0.211 1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.321 -0.551 -0.423 1.00 0.00 H new ATOM 618 N ILE A 41 -0.799 -0.808 -2.731 1.00 0.00 N ATOM 619 CA ILE A 41 -0.811 -0.617 -4.175 1.00 0.00 C ATOM 620 C ILE A 41 -0.280 0.779 -4.514 1.00 0.00 C ATOM 621 O ILE A 41 -0.253 1.671 -3.666 1.00 0.00 O ATOM 622 CB ILE A 41 -2.239 -0.793 -4.717 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.677 -2.245 -4.488 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.290 -0.474 -6.220 1.00 0.00 C ATOM 625 CD1 ILE A 41 -4.120 -2.439 -4.960 1.00 0.00 C ATOM 0 H ILE A 41 -1.026 0.027 -2.192 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.168 -1.363 -4.643 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.908 -0.108 -4.195 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.015 -2.922 -5.028 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.595 -2.495 -3.430 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.309 -0.604 -6.585 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.975 0.556 -6.384 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.623 -1.148 -6.758 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.421 -3.473 -4.793 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.778 -1.774 -4.401 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.189 -2.208 -6.023 1.00 0.00 H new ATOM 637 N PHE A 42 0.147 0.953 -5.763 1.00 0.00 N ATOM 638 CA PHE A 42 0.680 2.238 -6.199 1.00 0.00 C ATOM 639 C PHE A 42 0.104 2.644 -7.552 1.00 0.00 C ATOM 640 O PHE A 42 -0.690 1.922 -8.155 1.00 0.00 O ATOM 641 CB PHE A 42 2.200 2.173 -6.336 1.00 0.00 C ATOM 642 CG PHE A 42 2.866 2.243 -4.981 1.00 0.00 C ATOM 643 CD1 PHE A 42 2.940 1.100 -4.177 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.442 3.444 -4.543 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.591 1.157 -2.942 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.089 3.500 -3.304 1.00 0.00 C ATOM 647 CZ PHE A 42 4.166 2.357 -2.506 1.00 0.00 C ATOM 0 H PHE A 42 0.134 0.229 -6.482 1.00 0.00 H new ATOM 0 HA PHE A 42 0.399 2.972 -5.443 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.485 1.249 -6.839 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.549 2.996 -6.960 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.494 0.175 -4.511 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.386 4.327 -5.163 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.651 0.274 -2.323 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.529 4.426 -2.965 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.670 2.398 -1.551 1.00 0.00 H new ATOM 657 N LYS A 43 0.537 3.812 -8.020 1.00 0.00 N ATOM 658 CA LYS A 43 0.094 4.334 -9.308 1.00 0.00 C ATOM 659 C LYS A 43 1.303 4.784 -10.117 1.00 0.00 C ATOM 660 O LYS A 43 2.224 5.396 -9.583 1.00 0.00 O ATOM 661 CB LYS A 43 -0.838 5.531 -9.117 1.00 0.00 C ATOM 662 CG LYS A 43 -1.775 5.634 -10.321 1.00 0.00 C ATOM 663 CD LYS A 43 -2.836 4.535 -10.238 1.00 0.00 C ATOM 664 CE LYS A 43 -4.114 4.996 -10.944 1.00 0.00 C ATOM 665 NZ LYS A 43 -5.300 4.557 -10.157 1.00 0.00 N ATOM 0 H LYS A 43 1.195 4.415 -7.525 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.442 3.543 -9.832 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.416 5.415 -8.200 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.257 6.447 -9.014 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.252 6.614 -10.341 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.207 5.537 -11.246 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.463 3.621 -10.700 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.050 4.301 -9.195 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.114 6.081 -11.048 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.157 4.579 -11.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.169 4.869 -10.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.301 3.520 -10.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.259 4.975 -9.205 1.00 0.00 H new ATOM 679 N LEU A 44 1.300 4.473 -11.408 1.00 0.00 N ATOM 680 CA LEU A 44 2.420 4.855 -12.266 1.00 0.00 C ATOM 681 C LEU A 44 1.927 5.629 -13.484 1.00 0.00 C ATOM 682 O LEU A 44 0.740 5.612 -13.812 1.00 0.00 O ATOM 683 CB LEU A 44 3.186 3.615 -12.735 1.00 0.00 C ATOM 684 CG LEU A 44 3.290 2.483 -11.706 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.978 1.276 -12.340 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.113 2.955 -10.507 1.00 0.00 C ATOM 0 H LEU A 44 0.550 3.967 -11.879 1.00 0.00 H new ATOM 0 HA LEU A 44 3.085 5.491 -11.682 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.702 3.226 -13.631 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.193 3.917 -13.022 1.00 0.00 H new ATOM 0 HG LEU A 44 2.289 2.204 -11.378 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.051 0.472 -11.607 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.397 0.934 -13.197 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.978 1.559 -12.669 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.186 2.150 -9.776 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.112 3.235 -10.839 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.628 3.817 -10.049 1.00 0.00 H new ATOM 698 N LYS A 45 2.856 6.310 -14.150 1.00 0.00 N ATOM 699 CA LYS A 45 2.517 7.095 -15.335 1.00 0.00 C ATOM 700 C LYS A 45 2.388 6.202 -16.569 1.00 0.00 C ATOM 701 O LYS A 45 1.753 6.580 -17.555 1.00 0.00 O ATOM 702 CB LYS A 45 3.588 8.154 -15.599 1.00 0.00 C ATOM 703 CG LYS A 45 2.967 9.337 -16.343 1.00 0.00 C ATOM 704 CD LYS A 45 4.013 10.441 -16.511 1.00 0.00 C ATOM 705 CE LYS A 45 3.322 11.741 -16.926 1.00 0.00 C ATOM 706 NZ LYS A 45 4.347 12.733 -17.355 1.00 0.00 N ATOM 0 H LYS A 45 3.843 6.335 -13.892 1.00 0.00 H new ATOM 0 HA LYS A 45 1.559 7.579 -15.144 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.021 8.491 -14.657 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.399 7.726 -16.188 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.602 9.016 -17.319 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.108 9.717 -15.791 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.556 10.587 -15.577 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.746 10.150 -17.263 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.622 11.550 -17.740 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.742 12.139 -16.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.878 13.617 -17.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.998 12.923 -16.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.882 12.352 -18.161 1.00 0.00 H new ATOM 720 N ARG A 46 2.990 5.011 -16.512 1.00 0.00 N ATOM 721 CA ARG A 46 2.927 4.077 -17.637 1.00 0.00 C ATOM 722 C ARG A 46 1.477 3.794 -18.042 1.00 0.00 C ATOM 723 O ARG A 46 1.203 3.406 -19.177 1.00 0.00 O ATOM 724 CB ARG A 46 3.603 2.755 -17.269 1.00 0.00 C ATOM 725 CG ARG A 46 5.122 2.904 -17.394 1.00 0.00 C ATOM 726 CD ARG A 46 5.574 2.406 -18.770 1.00 0.00 C ATOM 727 NE ARG A 46 5.651 0.943 -18.790 1.00 0.00 N ATOM 728 CZ ARG A 46 6.127 0.270 -19.847 1.00 0.00 C ATOM 729 NH1 ARG A 46 6.548 0.896 -20.920 1.00 0.00 N ATOM 730 NH2 ARG A 46 6.173 -1.034 -19.807 1.00 0.00 N ATOM 0 H ARG A 46 3.520 4.674 -15.708 1.00 0.00 H new ATOM 0 HA ARG A 46 3.447 4.540 -18.476 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.338 2.470 -16.251 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.250 1.959 -17.925 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.408 3.948 -17.262 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.620 2.335 -16.608 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.876 2.749 -19.534 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.548 2.830 -19.014 1.00 0.00 H new ATOM 0 HE ARG A 46 5.332 0.420 -17.974 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.517 1.915 -20.961 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.906 0.364 -21.713 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.849 -1.531 -18.977 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.533 -1.556 -20.606 1.00 0.00 H new ATOM 744 N GLY A 47 0.552 3.992 -17.102 1.00 0.00 N ATOM 745 CA GLY A 47 -0.862 3.754 -17.380 1.00 0.00 C ATOM 746 C GLY A 47 -1.357 2.521 -16.632 1.00 0.00 C ATOM 747 O GLY A 47 -2.222 1.790 -17.114 1.00 0.00 O ATOM 0 H GLY A 47 0.753 4.312 -16.155 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.448 4.625 -17.084 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.010 3.619 -18.452 1.00 0.00 H new ATOM 751 N LYS A 48 -0.797 2.301 -15.447 1.00 0.00 N ATOM 752 CA LYS A 48 -1.186 1.152 -14.634 1.00 0.00 C ATOM 753 C LYS A 48 -0.797 1.375 -13.177 1.00 0.00 C ATOM 754 O LYS A 48 -0.258 2.421 -12.814 1.00 0.00 O ATOM 755 CB LYS A 48 -0.505 -0.120 -15.143 1.00 0.00 C ATOM 756 CG LYS A 48 -1.299 -0.689 -16.321 1.00 0.00 C ATOM 757 CD LYS A 48 -1.017 -2.186 -16.453 1.00 0.00 C ATOM 758 CE LYS A 48 -1.741 -2.943 -15.338 1.00 0.00 C ATOM 759 NZ LYS A 48 -1.643 -4.409 -15.588 1.00 0.00 N ATOM 0 H LYS A 48 -0.080 2.895 -15.031 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.267 1.038 -14.708 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.517 0.101 -15.452 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.443 -0.857 -14.343 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.365 -0.521 -16.169 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.023 -0.174 -17.241 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.351 -2.545 -17.427 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.056 -2.371 -16.395 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.300 -2.698 -14.372 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.787 -2.639 -15.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.135 -4.924 -14.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.083 -4.635 -16.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.642 -4.692 -15.606 1.00 0.00 H new ATOM 773 N GLU A 49 -1.076 0.375 -12.346 1.00 0.00 N ATOM 774 CA GLU A 49 -0.753 0.465 -10.924 1.00 0.00 C ATOM 775 C GLU A 49 0.344 -0.533 -10.567 1.00 0.00 C ATOM 776 O GLU A 49 0.856 -1.252 -11.424 1.00 0.00 O ATOM 777 CB GLU A 49 -1.991 0.163 -10.076 1.00 0.00 C ATOM 778 CG GLU A 49 -3.040 1.255 -10.290 1.00 0.00 C ATOM 779 CD GLU A 49 -4.433 0.671 -10.087 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.786 -0.235 -10.824 1.00 0.00 O ATOM 781 OE2 GLU A 49 -5.126 1.138 -9.199 1.00 0.00 O ATOM 0 H GLU A 49 -1.520 -0.499 -12.628 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.408 1.478 -10.718 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.403 -0.809 -10.349 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.718 0.109 -9.022 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.873 2.076 -9.592 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.950 1.668 -11.295 1.00 0.00 H new ATOM 788 N ALA A 50 0.690 -0.570 -9.285 1.00 0.00 N ATOM 789 CA ALA A 50 1.723 -1.483 -8.805 1.00 0.00 C ATOM 790 C ALA A 50 1.308 -2.067 -7.459 1.00 0.00 C ATOM 791 O ALA A 50 0.657 -1.401 -6.663 1.00 0.00 O ATOM 792 CB ALA A 50 3.056 -0.750 -8.652 1.00 0.00 C ATOM 0 H ALA A 50 0.274 0.017 -8.563 1.00 0.00 H new ATOM 0 HA ALA A 50 1.843 -2.286 -9.532 1.00 0.00 H new ATOM 0 HB1 ALA A 50 3.815 -1.446 -8.293 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.362 -0.346 -9.617 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.943 0.065 -7.936 1.00 0.00 H new ATOM 798 N CYS A 51 1.682 -3.317 -7.217 1.00 0.00 N ATOM 799 CA CYS A 51 1.325 -3.974 -5.960 1.00 0.00 C ATOM 800 C CYS A 51 2.474 -3.925 -4.957 1.00 0.00 C ATOM 801 O CYS A 51 3.647 -3.900 -5.326 1.00 0.00 O ATOM 802 CB CYS A 51 0.949 -5.433 -6.210 1.00 0.00 C ATOM 803 SG CYS A 51 -0.777 -5.529 -6.753 1.00 0.00 S ATOM 0 H CYS A 51 2.224 -3.892 -7.862 1.00 0.00 H new ATOM 0 HA CYS A 51 0.473 -3.436 -5.545 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.604 -5.864 -6.967 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.088 -6.016 -5.300 1.00 0.00 H new ATOM 808 N ALA A 52 2.108 -3.915 -3.677 1.00 0.00 N ATOM 809 CA ALA A 52 3.092 -3.873 -2.598 1.00 0.00 C ATOM 810 C ALA A 52 2.457 -4.341 -1.290 1.00 0.00 C ATOM 811 O ALA A 52 1.279 -4.695 -1.252 1.00 0.00 O ATOM 812 CB ALA A 52 3.629 -2.454 -2.415 1.00 0.00 C ATOM 0 H ALA A 52 1.138 -3.935 -3.362 1.00 0.00 H new ATOM 0 HA ALA A 52 3.916 -4.536 -2.863 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.360 -2.443 -1.607 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.104 -2.123 -3.339 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.806 -1.783 -2.169 1.00 0.00 H new ATOM 818 N LEU A 53 3.246 -4.337 -0.217 1.00 0.00 N ATOM 819 CA LEU A 53 2.738 -4.761 1.086 1.00 0.00 C ATOM 820 C LEU A 53 2.048 -3.594 1.798 1.00 0.00 C ATOM 821 O LEU A 53 0.823 -3.505 1.816 1.00 0.00 O ATOM 822 CB LEU A 53 3.878 -5.300 1.963 1.00 0.00 C ATOM 823 CG LEU A 53 4.079 -6.816 1.914 1.00 0.00 C ATOM 824 CD1 LEU A 53 2.764 -7.524 2.248 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.535 -7.224 0.512 1.00 0.00 C ATOM 0 H LEU A 53 4.225 -4.050 -0.222 1.00 0.00 H new ATOM 0 HA LEU A 53 2.012 -5.557 0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.807 -4.817 1.660 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.689 -5.008 2.996 1.00 0.00 H new ATOM 0 HG LEU A 53 4.837 -7.102 2.643 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.912 -8.603 2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.439 -7.236 3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.002 -7.238 1.523 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.679 -8.304 0.476 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.777 -6.934 -0.216 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.475 -6.725 0.275 1.00 0.00 H new ATOM 837 N ASP A 54 2.856 -2.704 2.378 1.00 0.00 N ATOM 838 CA ASP A 54 2.340 -1.529 3.093 1.00 0.00 C ATOM 839 C ASP A 54 3.493 -0.785 3.760 1.00 0.00 C ATOM 840 O ASP A 54 3.679 0.413 3.548 1.00 0.00 O ATOM 841 CB ASP A 54 1.310 -1.926 4.164 1.00 0.00 C ATOM 842 CG ASP A 54 0.742 -0.675 4.833 1.00 0.00 C ATOM 843 OD1 ASP A 54 1.506 0.025 5.479 1.00 0.00 O ATOM 844 OD2 ASP A 54 -0.445 -0.437 4.689 1.00 0.00 O ATOM 0 H ASP A 54 3.874 -2.773 2.368 1.00 0.00 H new ATOM 0 HA ASP A 54 1.847 -0.886 2.364 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.504 -2.503 3.709 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.779 -2.567 4.911 1.00 0.00 H new ATOM 849 N THR A 55 4.264 -1.505 4.567 1.00 0.00 N ATOM 850 CA THR A 55 5.395 -0.895 5.256 1.00 0.00 C ATOM 851 C THR A 55 6.681 -1.655 4.940 1.00 0.00 C ATOM 852 O THR A 55 7.403 -2.105 5.831 1.00 0.00 O ATOM 853 CB THR A 55 5.162 -0.882 6.769 1.00 0.00 C ATOM 854 OG1 THR A 55 4.288 -1.946 7.123 1.00 0.00 O ATOM 855 CG2 THR A 55 4.534 0.453 7.172 1.00 0.00 C ATOM 0 H THR A 55 4.130 -2.498 4.759 1.00 0.00 H new ATOM 0 HA THR A 55 5.492 0.133 4.906 1.00 0.00 H new ATOM 0 HB THR A 55 6.113 -1.008 7.287 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.140 -1.939 8.092 1.00 0.00 H new ATOM 0 HG21 THR A 55 4.367 0.466 8.249 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.205 1.268 6.899 1.00 0.00 H new ATOM 0 HG23 THR A 55 3.582 0.578 6.655 1.00 0.00 H new ATOM 863 N VAL A 56 6.951 -1.790 3.648 1.00 0.00 N ATOM 864 CA VAL A 56 8.146 -2.498 3.188 1.00 0.00 C ATOM 865 C VAL A 56 9.416 -1.739 3.575 1.00 0.00 C ATOM 866 O VAL A 56 10.420 -2.328 3.974 1.00 0.00 O ATOM 867 CB VAL A 56 8.121 -2.661 1.661 1.00 0.00 C ATOM 868 CG1 VAL A 56 6.899 -3.479 1.247 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.054 -1.284 0.987 1.00 0.00 C ATOM 0 H VAL A 56 6.363 -1.421 2.900 1.00 0.00 H new ATOM 0 HA VAL A 56 8.149 -3.477 3.666 1.00 0.00 H new ATOM 0 HB VAL A 56 9.030 -3.175 1.349 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.887 -3.591 0.163 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.945 -4.463 1.713 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.992 -2.967 1.569 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.037 -1.409 -0.096 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.150 -0.766 1.307 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.928 -0.697 1.270 1.00 0.00 H new ATOM 879 N GLY A 57 9.354 -0.422 3.424 1.00 0.00 N ATOM 880 CA GLY A 57 10.493 0.440 3.724 1.00 0.00 C ATOM 881 C GLY A 57 10.576 1.534 2.670 1.00 0.00 C ATOM 882 O GLY A 57 10.498 2.724 2.977 1.00 0.00 O ATOM 0 H GLY A 57 8.526 0.074 3.095 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.382 0.880 4.715 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.414 -0.143 3.735 1.00 0.00 H new ATOM 886 N TRP A 58 10.699 1.110 1.415 1.00 0.00 N ATOM 887 CA TRP A 58 10.749 2.056 0.304 1.00 0.00 C ATOM 888 C TRP A 58 9.373 2.707 0.093 1.00 0.00 C ATOM 889 O TRP A 58 9.247 3.695 -0.622 1.00 0.00 O ATOM 890 CB TRP A 58 11.211 1.353 -0.983 1.00 0.00 C ATOM 891 CG TRP A 58 10.206 0.327 -1.421 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.297 -1.007 -1.205 1.00 0.00 C ATOM 893 CD2 TRP A 58 8.971 0.537 -2.158 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.188 -1.624 -1.760 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.343 -0.712 -2.361 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.342 1.683 -2.663 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.131 -0.817 -3.044 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.126 1.584 -3.354 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.521 0.335 -3.543 1.00 0.00 C ATOM 0 H TRP A 58 10.765 0.129 1.144 1.00 0.00 H new ATOM 0 HA TRP A 58 11.470 2.837 0.548 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.354 2.089 -1.774 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.176 0.875 -0.815 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.101 -1.507 -0.686 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.016 -2.629 -1.729 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.798 2.651 -2.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.668 -1.782 -3.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.654 2.474 -3.742 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.583 0.263 -4.074 1.00 0.00 H new ATOM 910 N VAL A 59 8.344 2.154 0.738 1.00 0.00 N ATOM 911 CA VAL A 59 7.005 2.709 0.626 1.00 0.00 C ATOM 912 C VAL A 59 6.910 3.960 1.502 1.00 0.00 C ATOM 913 O VAL A 59 6.218 4.918 1.169 1.00 0.00 O ATOM 914 CB VAL A 59 5.966 1.658 1.073 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.580 2.291 1.268 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.869 0.556 0.014 1.00 0.00 C ATOM 0 H VAL A 59 8.416 1.331 1.336 1.00 0.00 H new ATOM 0 HA VAL A 59 6.800 2.979 -0.410 1.00 0.00 H new ATOM 0 HB VAL A 59 6.293 1.242 2.026 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.871 1.525 1.583 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.638 3.067 2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.246 2.731 0.329 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.136 -0.187 0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.560 0.991 -0.937 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.842 0.078 -0.104 1.00 0.00 H new ATOM 926 N GLN A 60 7.608 3.925 2.635 1.00 0.00 N ATOM 927 CA GLN A 60 7.591 5.049 3.571 1.00 0.00 C ATOM 928 C GLN A 60 8.083 6.325 2.898 1.00 0.00 C ATOM 929 O GLN A 60 7.460 7.377 3.021 1.00 0.00 O ATOM 930 CB GLN A 60 8.464 4.766 4.809 1.00 0.00 C ATOM 931 CG GLN A 60 8.260 3.327 5.329 1.00 0.00 C ATOM 932 CD GLN A 60 6.771 2.984 5.421 1.00 0.00 C ATOM 933 OE1 GLN A 60 6.226 2.286 4.463 1.00 0.00 O flip ATOM 934 NE2 GLN A 60 6.094 3.357 6.378 1.00 0.00 N flip ATOM 0 H GLN A 60 8.188 3.138 2.926 1.00 0.00 H new ATOM 0 HA GLN A 60 6.557 5.181 3.890 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.514 4.918 4.557 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.219 5.477 5.598 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.759 2.622 4.664 1.00 0.00 H new ATOM 0 HG3 GLN A 60 8.723 3.222 6.310 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.524 3.903 7.125 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.103 3.121 6.425 1.00 0.00 H new ATOM 943 N ARG A 61 9.202 6.232 2.185 1.00 0.00 N ATOM 944 CA ARG A 61 9.737 7.410 1.508 1.00 0.00 C ATOM 945 C ARG A 61 8.808 7.831 0.364 1.00 0.00 C ATOM 946 O ARG A 61 8.744 9.007 0.005 1.00 0.00 O ATOM 947 CB ARG A 61 11.158 7.156 0.981 1.00 0.00 C ATOM 948 CG ARG A 61 11.147 6.042 -0.061 1.00 0.00 C ATOM 949 CD ARG A 61 12.537 5.412 -0.152 1.00 0.00 C ATOM 950 NE ARG A 61 12.855 4.677 1.075 1.00 0.00 N ATOM 951 CZ ARG A 61 14.038 4.075 1.259 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.970 4.110 0.338 1.00 0.00 N ATOM 953 NH2 ARG A 61 14.266 3.439 2.376 1.00 0.00 N ATOM 0 H ARG A 61 9.744 5.377 2.062 1.00 0.00 H new ATOM 0 HA ARG A 61 9.793 8.220 2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.559 8.070 0.542 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.816 6.884 1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.410 5.285 0.209 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.853 6.441 -1.032 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.581 4.738 -1.007 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.283 6.189 -0.320 1.00 0.00 H new ATOM 0 HE ARG A 61 12.153 4.622 1.813 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.802 4.602 -0.539 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.863 3.645 0.499 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.547 3.404 3.099 1.00 0.00 H new ATOM 0 HH22 ARG A 61 15.163 2.977 2.526 1.00 0.00 H new ATOM 967 N HIS A 62 8.070 6.864 -0.190 1.00 0.00 N ATOM 968 CA HIS A 62 7.132 7.163 -1.271 1.00 0.00 C ATOM 969 C HIS A 62 5.862 7.794 -0.707 1.00 0.00 C ATOM 970 O HIS A 62 5.334 8.761 -1.253 1.00 0.00 O ATOM 971 CB HIS A 62 6.744 5.889 -2.024 1.00 0.00 C ATOM 972 CG HIS A 62 7.811 5.541 -3.022 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.115 5.286 -2.644 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.782 5.407 -4.388 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.814 5.017 -3.759 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.050 5.075 -4.851 1.00 0.00 N ATOM 0 H HIS A 62 8.104 5.883 0.088 1.00 0.00 H new ATOM 0 HA HIS A 62 7.624 7.854 -1.955 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.609 5.067 -1.321 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.791 6.033 -2.533 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.480 5.300 -1.692 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.908 5.539 -5.008 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.868 4.782 -3.770 1.00 0.00 H new ATOM 984 N ARG A 63 5.383 7.227 0.395 1.00 0.00 N ATOM 985 CA ARG A 63 4.169 7.730 1.037 1.00 0.00 C ATOM 986 C ARG A 63 4.471 8.964 1.887 1.00 0.00 C ATOM 987 O ARG A 63 3.578 9.756 2.180 1.00 0.00 O ATOM 988 CB ARG A 63 3.506 6.649 1.903 1.00 0.00 C ATOM 989 CG ARG A 63 4.492 6.103 2.936 1.00 0.00 C ATOM 990 CD ARG A 63 4.143 6.642 4.327 1.00 0.00 C ATOM 991 NE ARG A 63 3.016 5.901 4.899 1.00 0.00 N ATOM 992 CZ ARG A 63 2.392 6.302 6.017 1.00 0.00 C ATOM 993 NH1 ARG A 63 2.769 7.386 6.654 1.00 0.00 N ATOM 994 NH2 ARG A 63 1.394 5.601 6.480 1.00 0.00 N ATOM 0 H ARG A 63 5.810 6.426 0.861 1.00 0.00 H new ATOM 0 HA ARG A 63 3.475 8.010 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.635 7.065 2.409 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.149 5.837 1.269 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.461 5.013 2.941 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.509 6.392 2.669 1.00 0.00 H new ATOM 0 HD2 ARG A 63 5.010 6.560 4.983 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.893 7.701 4.261 1.00 0.00 H new ATOM 0 HE ARG A 63 2.695 5.053 4.432 1.00 0.00 H new ATOM 0 HH11 ARG A 63 3.549 7.940 6.301 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.282 7.674 7.502 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.095 4.756 5.993 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.913 5.897 7.329 1.00 0.00 H new ATOM 1008 N LYS A 64 5.739 9.144 2.257 1.00 0.00 N ATOM 1009 CA LYS A 64 6.121 10.316 3.038 1.00 0.00 C ATOM 1010 C LYS A 64 5.985 11.560 2.161 1.00 0.00 C ATOM 1011 O LYS A 64 5.659 12.646 2.640 1.00 0.00 O ATOM 1012 CB LYS A 64 7.568 10.196 3.535 1.00 0.00 C ATOM 1013 CG LYS A 64 7.919 11.401 4.412 1.00 0.00 C ATOM 1014 CD LYS A 64 9.421 11.403 4.700 1.00 0.00 C ATOM 1015 CE LYS A 64 9.690 10.669 6.015 1.00 0.00 C ATOM 1016 NZ LYS A 64 11.157 10.460 6.177 1.00 0.00 N ATOM 0 H LYS A 64 6.504 8.507 2.033 1.00 0.00 H new ATOM 0 HA LYS A 64 5.466 10.390 3.906 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.691 9.274 4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.250 10.142 2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.633 12.325 3.910 1.00 0.00 H new ATOM 0 HG3 LYS A 64 7.359 11.360 5.346 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.959 10.919 3.885 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.789 12.427 4.761 1.00 0.00 H new ATOM 0 HE2 LYS A 64 9.300 11.247 6.853 1.00 0.00 H new ATOM 0 HE3 LYS A 64 9.172 9.710 6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 11.340 9.961 7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.516 9.892 5.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 11.640 11.381 6.190 1.00 0.00 H new ATOM 1030 N MET A 65 6.229 11.379 0.861 1.00 0.00 N ATOM 1031 CA MET A 65 6.122 12.479 -0.092 1.00 0.00 C ATOM 1032 C MET A 65 4.735 12.480 -0.725 1.00 0.00 C ATOM 1033 O MET A 65 4.041 13.497 -0.742 1.00 0.00 O ATOM 1034 CB MET A 65 7.172 12.338 -1.194 1.00 0.00 C ATOM 1035 CG MET A 65 8.553 12.680 -0.631 1.00 0.00 C ATOM 1036 SD MET A 65 9.568 13.438 -1.925 1.00 0.00 S ATOM 1037 CE MET A 65 11.095 13.575 -0.965 1.00 0.00 C ATOM 0 H MET A 65 6.500 10.486 0.449 1.00 0.00 H new ATOM 0 HA MET A 65 6.287 13.414 0.443 1.00 0.00 H new ATOM 0 HB2 MET A 65 7.169 11.321 -1.586 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.933 13.000 -2.026 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.454 13.362 0.213 1.00 0.00 H new ATOM 0 HG3 MET A 65 9.037 11.778 -0.257 1.00 0.00 H new ATOM 0 HE1 MET A 65 11.873 14.026 -1.581 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.919 14.199 -0.088 1.00 0.00 H new ATOM 0 HE3 MET A 65 11.415 12.583 -0.646 1.00 0.00 H new ATOM 1047 N LEU A 66 4.336 11.318 -1.237 1.00 0.00 N ATOM 1048 CA LEU A 66 3.026 11.176 -1.863 1.00 0.00 C ATOM 1049 C LEU A 66 1.972 10.895 -0.799 1.00 0.00 C ATOM 1050 O LEU A 66 2.276 10.833 0.389 1.00 0.00 O ATOM 1051 CB LEU A 66 3.029 10.027 -2.874 1.00 0.00 C ATOM 1052 CG LEU A 66 3.800 10.296 -4.169 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.180 11.493 -4.892 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.263 10.605 -3.842 1.00 0.00 C ATOM 0 H LEU A 66 4.898 10.467 -1.231 1.00 0.00 H new ATOM 0 HA LEU A 66 2.795 12.107 -2.381 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.453 9.145 -2.395 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.997 9.786 -3.129 1.00 0.00 H new ATOM 0 HG LEU A 66 3.749 9.415 -4.808 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.729 11.685 -5.814 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.138 11.276 -5.128 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.231 12.372 -4.250 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.810 10.796 -4.765 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.315 11.485 -3.201 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.708 9.754 -3.326 1.00 0.00 H new ATOM 1066 N ARG A 67 0.731 10.727 -1.235 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.357 10.448 -0.302 1.00 0.00 C ATOM 1068 C ARG A 67 -1.385 9.533 -0.951 1.00 0.00 C ATOM 1069 O ARG A 67 -1.236 9.133 -2.104 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.043 11.747 0.126 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.477 12.528 -1.116 1.00 0.00 C ATOM 1072 CD ARG A 67 -2.191 13.812 -0.691 1.00 0.00 C ATOM 1073 NE ARG A 67 -1.265 14.713 0.000 1.00 0.00 N ATOM 1074 CZ ARG A 67 -1.688 15.803 0.657 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -2.961 16.113 0.713 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -0.815 16.569 1.254 1.00 0.00 N ATOM 0 H ARG A 67 0.453 10.778 -2.215 1.00 0.00 H new ATOM 0 HA ARG A 67 0.066 9.958 0.575 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.909 11.525 0.750 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.362 12.349 0.728 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.608 12.769 -1.729 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.140 11.917 -1.729 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.606 14.311 -1.567 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.028 13.569 -0.036 1.00 0.00 H new ATOM 0 HE ARG A 67 -0.267 14.505 -0.019 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.651 15.520 0.251 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.261 16.947 1.218 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.177 16.336 1.218 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.125 17.401 1.757 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.434 9.204 -0.201 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.483 8.333 -0.725 1.00 0.00 C ATOM 1092 C HIS A 68 -4.130 8.973 -1.950 1.00 0.00 C ATOM 1093 O HIS A 68 -4.655 10.085 -1.886 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.559 8.076 0.342 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.845 6.601 0.441 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -5.919 6.012 -0.209 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -4.209 5.585 1.109 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -5.896 4.698 0.081 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -4.874 4.383 0.880 1.00 0.00 N ATOM 0 H HIS A 68 -2.580 9.522 0.757 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.028 7.383 -1.005 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.223 8.455 1.307 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.471 8.615 0.087 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -6.602 6.488 -0.799 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -3.326 5.700 1.720 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.618 3.984 -0.288 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.069 8.261 -3.072 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.636 8.768 -4.331 1.00 0.00 C ATOM 1109 C CYS A 69 -6.079 9.271 -4.133 1.00 0.00 C ATOM 1110 O CYS A 69 -6.880 8.607 -3.473 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.635 7.674 -5.407 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.996 6.887 -5.551 1.00 0.00 S ATOM 0 H CYS A 69 -3.638 7.339 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.010 9.600 -4.653 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.383 6.920 -5.162 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.919 8.105 -6.367 1.00 0.00 H new