USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=9 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 165:sc= 0.85 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 31 THR OG1 : rot -65:sc= 0.543 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 USER MOD Single : A 36 SER OG : rot 49:sc= 1.17 USER MOD Single : A 37 ASN : amide:sc= -1.16 K(o=-1.2,f=-8.6!) 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= -1.14 F(o=-3.7!,f=-1.1) USER MOD Single : A 62 HIS : no HD1:sc= -10.3! C(o=-10!,f=-13!) 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 HD1:sc= 0 X(o=0,f=-0.091) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.658 -9.213 -6.688 1.00 0.00 N ATOM 177 CA CYS A 12 0.088 -9.314 -7.940 1.00 0.00 C ATOM 178 C CYS A 12 1.179 -10.372 -7.818 1.00 0.00 C ATOM 179 O CYS A 12 1.311 -11.035 -6.789 1.00 0.00 O ATOM 180 CB CYS A 12 0.750 -7.980 -8.277 1.00 0.00 C ATOM 181 SG CYS A 12 -0.511 -6.700 -8.503 1.00 0.00 S ATOM 0 HA CYS A 12 -0.614 -9.588 -8.728 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.433 -7.692 -7.478 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.345 -8.079 -9.185 1.00 0.00 H new ATOM 186 N PHE A 13 1.973 -10.508 -8.877 1.00 0.00 N ATOM 187 CA PHE A 13 3.069 -11.472 -8.879 1.00 0.00 C ATOM 188 C PHE A 13 4.380 -10.755 -8.574 1.00 0.00 C ATOM 189 O PHE A 13 5.176 -11.199 -7.748 1.00 0.00 O ATOM 190 CB PHE A 13 3.184 -12.159 -10.242 1.00 0.00 C ATOM 191 CG PHE A 13 3.614 -13.595 -10.054 1.00 0.00 C ATOM 192 CD1 PHE A 13 4.887 -13.882 -9.547 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.741 -14.636 -10.388 1.00 0.00 C ATOM 194 CE1 PHE A 13 5.287 -15.213 -9.373 1.00 0.00 C ATOM 195 CE2 PHE A 13 3.141 -15.967 -10.214 1.00 0.00 C ATOM 196 CZ PHE A 13 4.413 -16.255 -9.706 1.00 0.00 C ATOM 0 H PHE A 13 1.879 -9.968 -9.737 1.00 0.00 H new ATOM 0 HA PHE A 13 2.866 -12.225 -8.118 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.226 -12.121 -10.761 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.906 -11.632 -10.866 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.560 -13.078 -9.290 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.759 -14.413 -10.780 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.269 -15.435 -8.982 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.468 -16.771 -10.472 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.721 -17.281 -9.571 1.00 0.00 H new ATOM 206 N SER A 14 4.583 -9.631 -9.256 1.00 0.00 N ATOM 207 CA SER A 14 5.790 -8.836 -9.062 1.00 0.00 C ATOM 208 C SER A 14 5.448 -7.538 -8.335 1.00 0.00 C ATOM 209 O SER A 14 4.672 -6.722 -8.830 1.00 0.00 O ATOM 210 CB SER A 14 6.425 -8.497 -10.409 1.00 0.00 C ATOM 211 OG SER A 14 7.335 -9.528 -10.771 1.00 0.00 O ATOM 0 H SER A 14 3.931 -9.253 -9.943 1.00 0.00 H new ATOM 0 HA SER A 14 6.493 -9.419 -8.467 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.654 -8.392 -11.172 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.945 -7.541 -10.349 1.00 0.00 H new ATOM 0 HG SER A 14 7.743 -9.315 -11.636 1.00 0.00 H new ATOM 217 N PHE A 15 6.025 -7.364 -7.150 1.00 0.00 N ATOM 218 CA PHE A 15 5.759 -6.164 -6.359 1.00 0.00 C ATOM 219 C PHE A 15 6.844 -5.118 -6.595 1.00 0.00 C ATOM 220 O PHE A 15 7.755 -5.319 -7.396 1.00 0.00 O ATOM 221 CB PHE A 15 5.708 -6.510 -4.861 1.00 0.00 C ATOM 222 CG PHE A 15 4.368 -7.127 -4.474 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.592 -7.844 -5.404 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.909 -6.987 -3.158 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.376 -8.410 -5.019 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.688 -7.554 -2.774 1.00 0.00 C ATOM 227 CZ PHE A 15 1.921 -8.266 -3.704 1.00 0.00 C ATOM 0 H PHE A 15 6.670 -8.027 -6.720 1.00 0.00 H new ATOM 0 HA PHE A 15 4.796 -5.760 -6.670 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.513 -7.205 -4.620 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.878 -5.608 -4.272 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.939 -7.957 -6.420 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.499 -6.440 -2.437 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.786 -8.960 -5.737 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.337 -7.442 -1.759 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.979 -8.703 -3.407 1.00 0.00 H new ATOM 237 N ALA A 16 6.733 -3.997 -5.885 1.00 0.00 N ATOM 238 CA ALA A 16 7.710 -2.921 -6.021 1.00 0.00 C ATOM 239 C ALA A 16 8.742 -2.988 -4.894 1.00 0.00 C ATOM 240 O ALA A 16 9.250 -1.965 -4.433 1.00 0.00 O ATOM 241 CB ALA A 16 7.002 -1.559 -5.993 1.00 0.00 C ATOM 0 H ALA A 16 5.985 -3.812 -5.217 1.00 0.00 H new ATOM 0 HA ALA A 16 8.223 -3.041 -6.975 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.740 -0.763 -6.095 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.290 -1.502 -6.817 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.472 -1.444 -5.047 1.00 0.00 H new ATOM 247 N GLU A 17 9.048 -4.208 -4.457 1.00 0.00 N ATOM 248 CA GLU A 17 10.023 -4.403 -3.386 1.00 0.00 C ATOM 249 C GLU A 17 11.388 -3.855 -3.793 1.00 0.00 C ATOM 250 O GLU A 17 12.168 -3.409 -2.951 1.00 0.00 O ATOM 251 CB GLU A 17 10.161 -5.890 -3.051 1.00 0.00 C ATOM 252 CG GLU A 17 10.514 -6.672 -4.318 1.00 0.00 C ATOM 253 CD GLU A 17 10.888 -8.103 -3.946 1.00 0.00 C ATOM 254 OE1 GLU A 17 10.159 -8.702 -3.174 1.00 0.00 O ATOM 255 OE2 GLU A 17 11.897 -8.578 -4.440 1.00 0.00 O ATOM 0 H GLU A 17 8.640 -5.068 -4.823 1.00 0.00 H new ATOM 0 HA GLU A 17 9.666 -3.864 -2.508 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.934 -6.033 -2.296 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.229 -6.266 -2.628 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.668 -6.673 -5.005 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.344 -6.191 -4.836 1.00 0.00 H new ATOM 262 N GLN A 18 11.669 -3.893 -5.094 1.00 0.00 N ATOM 263 CA GLN A 18 12.945 -3.397 -5.602 1.00 0.00 C ATOM 264 C GLN A 18 13.103 -1.912 -5.293 1.00 0.00 C ATOM 265 O GLN A 18 12.240 -1.298 -4.666 1.00 0.00 O ATOM 266 CB GLN A 18 13.035 -3.602 -7.116 1.00 0.00 C ATOM 267 CG GLN A 18 13.453 -5.044 -7.412 1.00 0.00 C ATOM 268 CD GLN A 18 13.400 -5.292 -8.915 1.00 0.00 C ATOM 269 OE1 GLN A 18 12.350 -5.635 -9.457 1.00 0.00 O ATOM 270 NE2 GLN A 18 14.482 -5.138 -9.628 1.00 0.00 N ATOM 0 H GLN A 18 11.038 -4.258 -5.808 1.00 0.00 H new ATOM 0 HA GLN A 18 13.741 -3.957 -5.111 1.00 0.00 H new ATOM 0 HB2 GLN A 18 12.072 -3.389 -7.580 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.757 -2.907 -7.545 1.00 0.00 H new ATOM 0 HG2 GLN A 18 14.461 -5.225 -7.038 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.791 -5.739 -6.895 1.00 0.00 H new ATOM 0 HE21 GLN A 18 15.353 -4.854 -9.179 1.00 0.00 H new ATOM 0 HE22 GLN A 18 14.457 -5.302 -10.634 1.00 0.00 H new ATOM 279 N GLU A 19 14.219 -1.342 -5.739 1.00 0.00 N ATOM 280 CA GLU A 19 14.486 0.075 -5.504 1.00 0.00 C ATOM 281 C GLU A 19 13.745 0.935 -6.527 1.00 0.00 C ATOM 282 O GLU A 19 14.353 1.578 -7.385 1.00 0.00 O ATOM 283 CB GLU A 19 15.989 0.359 -5.591 1.00 0.00 C ATOM 284 CG GLU A 19 16.531 -0.153 -6.927 1.00 0.00 C ATOM 285 CD GLU A 19 17.644 0.770 -7.412 1.00 0.00 C ATOM 286 OE1 GLU A 19 18.624 0.910 -6.699 1.00 0.00 O ATOM 287 OE2 GLU A 19 17.501 1.322 -8.491 1.00 0.00 O ATOM 0 H GLU A 19 14.946 -1.832 -6.260 1.00 0.00 H new ATOM 0 HA GLU A 19 14.133 0.325 -4.504 1.00 0.00 H new ATOM 0 HB2 GLU A 19 16.173 1.429 -5.498 1.00 0.00 H new ATOM 0 HB3 GLU A 19 16.510 -0.127 -4.766 1.00 0.00 H new ATOM 0 HG2 GLU A 19 16.910 -1.168 -6.813 1.00 0.00 H new ATOM 0 HG3 GLU A 19 15.730 -0.193 -7.665 1.00 0.00 H new ATOM 294 N ILE A 20 12.419 0.939 -6.426 1.00 0.00 N ATOM 295 CA ILE A 20 11.597 1.723 -7.344 1.00 0.00 C ATOM 296 C ILE A 20 11.593 3.203 -6.913 1.00 0.00 C ATOM 297 O ILE A 20 11.190 3.516 -5.792 1.00 0.00 O ATOM 298 CB ILE A 20 10.158 1.178 -7.362 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.320 1.952 -8.386 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.525 1.315 -5.973 1.00 0.00 C ATOM 301 CD1 ILE A 20 9.337 1.212 -9.725 1.00 0.00 C ATOM 0 H ILE A 20 11.895 0.414 -5.726 1.00 0.00 H new ATOM 0 HA ILE A 20 12.016 1.646 -8.347 1.00 0.00 H new ATOM 0 HB ILE A 20 10.185 0.124 -7.640 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.295 2.056 -8.029 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.718 2.959 -8.510 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.507 0.926 -5.997 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.112 0.750 -5.248 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.505 2.366 -5.684 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.741 1.763 -10.453 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.363 1.131 -10.083 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.919 0.214 -9.594 1.00 0.00 H new ATOM 313 N PRO A 21 12.037 4.134 -7.780 1.00 0.00 N ATOM 314 CA PRO A 21 12.065 5.564 -7.432 1.00 0.00 C ATOM 315 C PRO A 21 10.740 6.264 -7.728 1.00 0.00 C ATOM 316 O PRO A 21 9.892 5.740 -8.450 1.00 0.00 O ATOM 317 CB PRO A 21 13.164 6.094 -8.344 1.00 0.00 C ATOM 318 CG PRO A 21 13.265 5.136 -9.529 1.00 0.00 C ATOM 319 CD PRO A 21 12.539 3.842 -9.141 1.00 0.00 C ATOM 0 HA PRO A 21 12.235 5.735 -6.369 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.930 7.103 -8.683 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.113 6.149 -7.811 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.813 5.577 -10.418 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.309 4.933 -9.769 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.726 3.614 -9.830 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.212 2.985 -9.147 1.00 0.00 H new ATOM 327 N LEU A 22 10.577 7.459 -7.167 1.00 0.00 N ATOM 328 CA LEU A 22 9.356 8.232 -7.383 1.00 0.00 C ATOM 329 C LEU A 22 9.192 8.566 -8.861 1.00 0.00 C ATOM 330 O LEU A 22 8.078 8.735 -9.350 1.00 0.00 O ATOM 331 CB LEU A 22 9.385 9.531 -6.573 1.00 0.00 C ATOM 332 CG LEU A 22 8.993 9.400 -5.098 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.560 8.874 -4.992 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.944 8.431 -4.398 1.00 0.00 C ATOM 0 H LEU A 22 11.266 7.910 -6.566 1.00 0.00 H new ATOM 0 HA LEU A 22 8.513 7.625 -7.053 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.390 9.950 -6.628 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.715 10.248 -7.046 1.00 0.00 H new ATOM 0 HG LEU A 22 9.057 10.378 -4.621 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.283 8.782 -3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.880 9.568 -5.487 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.494 7.897 -5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.663 8.340 -3.349 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.884 7.453 -4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.964 8.808 -4.469 1.00 0.00 H new ATOM 346 N ARG A 23 10.313 8.645 -9.576 1.00 0.00 N ATOM 347 CA ARG A 23 10.269 8.942 -11.006 1.00 0.00 C ATOM 348 C ARG A 23 9.440 7.889 -11.751 1.00 0.00 C ATOM 349 O ARG A 23 8.959 8.133 -12.858 1.00 0.00 O ATOM 350 CB ARG A 23 11.685 8.968 -11.590 1.00 0.00 C ATOM 351 CG ARG A 23 11.768 10.034 -12.687 1.00 0.00 C ATOM 352 CD ARG A 23 13.208 10.542 -12.801 1.00 0.00 C ATOM 353 NE ARG A 23 13.228 11.972 -13.118 1.00 0.00 N ATOM 354 CZ ARG A 23 12.834 12.444 -14.310 1.00 0.00 C ATOM 355 NH1 ARG A 23 12.407 11.638 -15.253 1.00 0.00 N ATOM 356 NH2 ARG A 23 12.875 13.728 -14.535 1.00 0.00 N ATOM 0 H ARG A 23 11.250 8.510 -9.196 1.00 0.00 H new ATOM 0 HA ARG A 23 9.805 9.920 -11.131 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.410 9.183 -10.804 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.939 7.990 -11.999 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.443 9.616 -13.640 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.097 10.861 -12.456 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.737 10.364 -11.865 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.735 9.985 -13.576 1.00 0.00 H new ATOM 0 HE ARG A 23 13.552 12.630 -12.409 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.370 10.632 -15.086 1.00 0.00 H new ATOM 0 HH12 ARG A 23 12.112 12.017 -16.153 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.204 14.363 -13.808 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.578 14.097 -15.438 1.00 0.00 H new ATOM 370 N ALA A 24 9.276 6.715 -11.133 1.00 0.00 N ATOM 371 CA ALA A 24 8.504 5.640 -11.749 1.00 0.00 C ATOM 372 C ALA A 24 7.152 5.444 -11.049 1.00 0.00 C ATOM 373 O ALA A 24 6.361 4.590 -11.450 1.00 0.00 O ATOM 374 CB ALA A 24 9.284 4.326 -11.684 1.00 0.00 C ATOM 0 H ALA A 24 9.664 6.490 -10.217 1.00 0.00 H new ATOM 0 HA ALA A 24 8.326 5.922 -12.787 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.698 3.532 -12.146 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.229 4.437 -12.216 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.482 4.072 -10.643 1.00 0.00 H new ATOM 380 N ILE A 25 6.886 6.232 -10.002 1.00 0.00 N ATOM 381 CA ILE A 25 5.624 6.109 -9.278 1.00 0.00 C ATOM 382 C ILE A 25 4.964 7.480 -9.126 1.00 0.00 C ATOM 383 O ILE A 25 5.624 8.515 -9.192 1.00 0.00 O ATOM 384 CB ILE A 25 5.851 5.492 -7.892 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.723 4.232 -8.021 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.503 5.110 -7.277 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.026 3.660 -6.630 1.00 0.00 C ATOM 0 H ILE A 25 7.517 6.949 -9.644 1.00 0.00 H new ATOM 0 HA ILE A 25 4.967 5.455 -9.851 1.00 0.00 H new ATOM 0 HB ILE A 25 6.354 6.219 -7.254 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.210 3.485 -8.627 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.653 4.474 -8.534 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.664 4.671 -6.292 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.882 6.000 -7.181 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.002 4.386 -7.919 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.644 2.768 -6.730 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.558 4.405 -6.038 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.092 3.400 -6.132 1.00 0.00 H new ATOM 399 N LEU A 26 3.648 7.474 -8.933 1.00 0.00 N ATOM 400 CA LEU A 26 2.897 8.719 -8.787 1.00 0.00 C ATOM 401 C LEU A 26 2.366 8.867 -7.366 1.00 0.00 C ATOM 402 O LEU A 26 2.529 9.908 -6.731 1.00 0.00 O ATOM 403 CB LEU A 26 1.722 8.746 -9.761 1.00 0.00 C ATOM 404 CG LEU A 26 2.100 9.043 -11.212 1.00 0.00 C ATOM 405 CD1 LEU A 26 0.842 9.019 -12.077 1.00 0.00 C ATOM 406 CD2 LEU A 26 2.751 10.425 -11.297 1.00 0.00 C ATOM 0 H LEU A 26 3.082 6.628 -8.874 1.00 0.00 H new ATOM 0 HA LEU A 26 3.574 9.545 -9.005 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.214 7.782 -9.722 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.007 9.497 -9.425 1.00 0.00 H new ATOM 0 HG LEU A 26 2.802 8.289 -11.568 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.108 9.231 -13.113 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.377 8.035 -12.016 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.141 9.774 -11.721 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.021 10.637 -12.332 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.049 11.180 -10.943 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.647 10.444 -10.677 1.00 0.00 H new ATOM 418 N CYS A 27 1.730 7.810 -6.879 1.00 0.00 N ATOM 419 CA CYS A 27 1.174 7.817 -5.525 1.00 0.00 C ATOM 420 C CYS A 27 1.031 6.388 -5.016 1.00 0.00 C ATOM 421 O CYS A 27 1.362 5.435 -5.722 1.00 0.00 O ATOM 422 CB CYS A 27 -0.196 8.501 -5.499 1.00 0.00 C ATOM 423 SG CYS A 27 -1.293 7.731 -6.716 1.00 0.00 S ATOM 0 H CYS A 27 1.585 6.941 -7.394 1.00 0.00 H new ATOM 0 HA CYS A 27 1.856 8.373 -4.882 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.632 8.423 -4.503 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.086 9.563 -5.717 1.00 0.00 H new ATOM 428 N TYR A 28 0.544 6.237 -3.783 1.00 0.00 N ATOM 429 CA TYR A 28 0.382 4.899 -3.220 1.00 0.00 C ATOM 430 C TYR A 28 -0.957 4.751 -2.491 1.00 0.00 C ATOM 431 O TYR A 28 -1.568 5.732 -2.070 1.00 0.00 O ATOM 432 CB TYR A 28 1.581 4.550 -2.308 1.00 0.00 C ATOM 433 CG TYR A 28 1.311 4.825 -0.837 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.773 6.051 -0.433 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.611 3.842 0.115 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.534 6.296 0.926 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.373 4.084 1.472 1.00 0.00 C ATOM 438 CZ TYR A 28 0.835 5.312 1.879 1.00 0.00 C ATOM 439 OH TYR A 28 0.601 5.554 3.217 1.00 0.00 O ATOM 0 H TYR A 28 0.262 7.003 -3.171 1.00 0.00 H new ATOM 0 HA TYR A 28 0.367 4.182 -4.041 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.832 3.497 -2.435 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.451 5.125 -2.625 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.542 6.808 -1.168 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.027 2.896 -0.199 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.118 7.242 1.239 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.604 3.325 2.205 1.00 0.00 H new ATOM 0 HH TYR A 28 0.632 4.709 3.713 1.00 0.00 H new ATOM 449 N ARG A 29 -1.393 3.503 -2.350 1.00 0.00 N ATOM 450 CA ARG A 29 -2.654 3.215 -1.668 1.00 0.00 C ATOM 451 C ARG A 29 -2.711 1.750 -1.239 1.00 0.00 C ATOM 452 O ARG A 29 -2.384 0.850 -2.012 1.00 0.00 O ATOM 453 CB ARG A 29 -3.847 3.516 -2.583 1.00 0.00 C ATOM 454 CG ARG A 29 -3.633 2.860 -3.950 1.00 0.00 C ATOM 455 CD ARG A 29 -4.931 2.923 -4.758 1.00 0.00 C ATOM 456 NE ARG A 29 -5.683 1.672 -4.627 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.659 1.335 -5.482 1.00 0.00 C ATOM 458 NH1 ARG A 29 -6.987 2.117 -6.483 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.295 0.207 -5.315 1.00 0.00 N ATOM 0 H ARG A 29 -0.898 2.680 -2.695 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.707 3.853 -0.786 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.766 3.144 -2.131 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.963 4.593 -2.701 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.833 3.369 -4.488 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.322 1.823 -3.822 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.541 3.758 -4.412 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.703 3.108 -5.808 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.457 1.038 -3.861 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.496 3.000 -6.622 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.733 1.842 -7.122 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.048 -0.408 -4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.039 -0.059 -5.960 1.00 0.00 H new ATOM 473 N ASN A 30 -3.136 1.521 0.002 1.00 0.00 N ATOM 474 CA ASN A 30 -3.239 0.158 0.523 1.00 0.00 C ATOM 475 C ASN A 30 -4.301 -0.617 -0.250 1.00 0.00 C ATOM 476 O ASN A 30 -5.156 -0.028 -0.910 1.00 0.00 O ATOM 477 CB ASN A 30 -3.617 0.177 2.005 1.00 0.00 C ATOM 478 CG ASN A 30 -2.365 0.401 2.847 1.00 0.00 C ATOM 479 OD1 ASN A 30 -1.626 -0.540 3.135 1.00 0.00 O ATOM 480 ND2 ASN A 30 -2.079 1.605 3.264 1.00 0.00 N ATOM 0 H ASN A 30 -3.412 2.251 0.659 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.270 -0.326 0.405 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.343 0.968 2.196 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.091 -0.765 2.282 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.244 1.765 3.828 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.691 2.386 3.026 1.00 0.00 H new ATOM 487 N THR A 31 -4.241 -1.946 -0.167 1.00 0.00 N ATOM 488 CA THR A 31 -5.212 -2.776 -0.874 1.00 0.00 C ATOM 489 C THR A 31 -5.828 -3.819 0.062 1.00 0.00 C ATOM 490 O THR A 31 -5.759 -5.023 -0.190 1.00 0.00 O ATOM 491 CB THR A 31 -4.545 -3.478 -2.066 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.513 -4.257 -2.754 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.408 -4.386 -1.583 1.00 0.00 C ATOM 0 H THR A 31 -3.545 -2.461 0.372 1.00 0.00 H new ATOM 0 HA THR A 31 -6.007 -2.126 -1.239 1.00 0.00 H new ATOM 0 HB THR A 31 -4.132 -2.724 -2.736 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.832 -4.974 -2.168 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.945 -4.876 -2.439 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.662 -3.788 -1.060 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.808 -5.140 -0.905 1.00 0.00 H new ATOM 501 N SER A 32 -6.453 -3.335 1.138 1.00 0.00 N ATOM 502 CA SER A 32 -7.108 -4.218 2.111 1.00 0.00 C ATOM 503 C SER A 32 -6.183 -5.351 2.559 1.00 0.00 C ATOM 504 O SER A 32 -5.031 -5.442 2.135 1.00 0.00 O ATOM 505 CB SER A 32 -8.364 -4.834 1.495 1.00 0.00 C ATOM 506 OG SER A 32 -9.453 -3.933 1.647 1.00 0.00 O ATOM 0 H SER A 32 -6.520 -2.341 1.359 1.00 0.00 H new ATOM 0 HA SER A 32 -7.365 -3.610 2.978 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.198 -5.047 0.439 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.592 -5.783 1.979 1.00 0.00 H new ATOM 0 HG SER A 32 -10.259 -4.325 1.251 1.00 0.00 H new ATOM 512 N SER A 33 -6.716 -6.225 3.408 1.00 0.00 N ATOM 513 CA SER A 33 -5.948 -7.368 3.894 1.00 0.00 C ATOM 514 C SER A 33 -6.368 -8.640 3.150 1.00 0.00 C ATOM 515 O SER A 33 -6.215 -9.751 3.657 1.00 0.00 O ATOM 516 CB SER A 33 -6.173 -7.568 5.392 1.00 0.00 C ATOM 517 OG SER A 33 -5.864 -6.363 6.079 1.00 0.00 O ATOM 0 H SER A 33 -7.667 -6.166 3.771 1.00 0.00 H new ATOM 0 HA SER A 33 -4.892 -7.169 3.713 1.00 0.00 H new ATOM 0 HB2 SER A 33 -7.208 -7.853 5.581 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.547 -8.381 5.760 1.00 0.00 H new ATOM 0 HG SER A 33 -6.009 -6.488 7.040 1.00 0.00 H new ATOM 523 N ILE A 34 -6.903 -8.460 1.939 1.00 0.00 N ATOM 524 CA ILE A 34 -7.348 -9.588 1.128 1.00 0.00 C ATOM 525 C ILE A 34 -6.176 -10.509 0.803 1.00 0.00 C ATOM 526 O ILE A 34 -6.285 -11.733 0.889 1.00 0.00 O ATOM 527 CB ILE A 34 -7.987 -9.078 -0.182 1.00 0.00 C ATOM 528 CG1 ILE A 34 -8.428 -10.251 -1.068 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.985 -8.223 -0.963 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.829 -10.697 -0.658 1.00 0.00 C ATOM 0 H ILE A 34 -7.036 -7.547 1.504 1.00 0.00 H new ATOM 0 HA ILE A 34 -8.089 -10.150 1.696 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.858 -8.480 0.085 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.422 -9.952 -2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.727 -11.080 -0.969 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.448 -7.870 -1.884 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.686 -7.368 -0.357 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.107 -8.822 -1.205 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -10.144 -11.530 -1.286 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.820 -11.013 0.385 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -10.525 -9.867 -0.780 1.00 0.00 H new ATOM 542 N CYS A 35 -5.068 -9.908 0.411 1.00 0.00 N ATOM 543 CA CYS A 35 -3.889 -10.682 0.052 1.00 0.00 C ATOM 544 C CYS A 35 -3.371 -11.465 1.254 1.00 0.00 C ATOM 545 O CYS A 35 -3.001 -12.634 1.139 1.00 0.00 O ATOM 546 CB CYS A 35 -2.787 -9.757 -0.466 1.00 0.00 C ATOM 547 SG CYS A 35 -3.254 -9.059 -2.075 1.00 0.00 S ATOM 0 H CYS A 35 -4.957 -8.897 0.333 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.171 -11.384 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.611 -8.954 0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.853 -10.310 -0.560 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.308 -8.274 -2.499 1.00 0.00 H new ATOM 552 N SER A 36 -3.351 -10.809 2.409 1.00 0.00 N ATOM 553 CA SER A 36 -2.880 -11.456 3.632 1.00 0.00 C ATOM 554 C SER A 36 -3.004 -10.508 4.821 1.00 0.00 C ATOM 555 O SER A 36 -3.708 -10.791 5.790 1.00 0.00 O ATOM 556 CB SER A 36 -1.417 -11.879 3.486 1.00 0.00 C ATOM 557 OG SER A 36 -1.361 -13.187 2.932 1.00 0.00 O ATOM 0 H SER A 36 -3.651 -9.841 2.526 1.00 0.00 H new ATOM 0 HA SER A 36 -3.498 -12.337 3.803 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.885 -11.176 2.844 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.922 -11.861 4.457 1.00 0.00 H new ATOM 0 HG SER A 36 -1.935 -13.231 2.139 1.00 0.00 H new ATOM 563 N ASN A 37 -2.313 -9.377 4.730 1.00 0.00 N ATOM 564 CA ASN A 37 -2.347 -8.382 5.802 1.00 0.00 C ATOM 565 C ASN A 37 -1.617 -7.113 5.369 1.00 0.00 C ATOM 566 O ASN A 37 -2.070 -6.000 5.634 1.00 0.00 O ATOM 567 CB ASN A 37 -1.706 -8.928 7.087 1.00 0.00 C ATOM 568 CG ASN A 37 -0.389 -9.632 6.770 1.00 0.00 C ATOM 569 OD1 ASN A 37 0.562 -9.013 6.296 1.00 0.00 O ATOM 570 ND2 ASN A 37 -0.277 -10.906 7.020 1.00 0.00 N ATOM 0 H ASN A 37 -1.727 -9.125 3.934 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.392 -8.150 6.007 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.529 -8.112 7.788 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.389 -9.624 7.574 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.599 -11.389 6.823 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.066 -11.420 7.413 1.00 0.00 H new ATOM 577 N GLU A 38 -0.486 -7.293 4.695 1.00 0.00 N ATOM 578 CA GLU A 38 0.297 -6.158 4.221 1.00 0.00 C ATOM 579 C GLU A 38 0.137 -6.009 2.709 1.00 0.00 C ATOM 580 O GLU A 38 1.072 -6.239 1.940 1.00 0.00 O ATOM 581 CB GLU A 38 1.778 -6.345 4.562 1.00 0.00 C ATOM 582 CG GLU A 38 1.975 -6.207 6.073 1.00 0.00 C ATOM 583 CD GLU A 38 3.224 -6.972 6.495 1.00 0.00 C ATOM 584 OE1 GLU A 38 4.306 -6.429 6.349 1.00 0.00 O ATOM 585 OE2 GLU A 38 3.081 -8.092 6.958 1.00 0.00 O ATOM 0 H GLU A 38 -0.094 -8.206 4.466 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.068 -5.258 4.716 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.118 -7.325 4.228 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.380 -5.603 4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.071 -5.155 6.343 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.103 -6.594 6.601 1.00 0.00 H new ATOM 592 N GLY A 39 -1.067 -5.627 2.294 1.00 0.00 N ATOM 593 CA GLY A 39 -1.353 -5.453 0.873 1.00 0.00 C ATOM 594 C GLY A 39 -1.295 -3.980 0.487 1.00 0.00 C ATOM 595 O GLY A 39 -2.170 -3.194 0.849 1.00 0.00 O ATOM 0 H GLY A 39 -1.854 -5.434 2.914 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.633 -6.018 0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.340 -5.855 0.644 1.00 0.00 H new ATOM 599 N LEU A 40 -0.250 -3.615 -0.249 1.00 0.00 N ATOM 600 CA LEU A 40 -0.082 -2.229 -0.680 1.00 0.00 C ATOM 601 C LEU A 40 -0.009 -2.144 -2.202 1.00 0.00 C ATOM 602 O LEU A 40 0.481 -3.054 -2.869 1.00 0.00 O ATOM 603 CB LEU A 40 1.195 -1.638 -0.079 1.00 0.00 C ATOM 604 CG LEU A 40 1.525 -0.211 -0.522 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.414 0.738 -0.070 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.849 0.223 0.108 1.00 0.00 C ATOM 0 H LEU A 40 0.486 -4.250 -0.557 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.944 -1.660 -0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.106 -1.653 1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.033 -2.285 -0.339 1.00 0.00 H new ATOM 0 HG LEU A 40 1.608 -0.180 -1.608 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.652 1.754 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.531 0.430 -0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.329 0.707 1.016 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.086 1.239 -0.207 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.763 0.190 1.194 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.643 -0.451 -0.214 1.00 0.00 H new ATOM 618 N ILE A 41 -0.501 -1.031 -2.739 1.00 0.00 N ATOM 619 CA ILE A 41 -0.491 -0.810 -4.181 1.00 0.00 C ATOM 620 C ILE A 41 -0.058 0.629 -4.476 1.00 0.00 C ATOM 621 O ILE A 41 -0.124 1.503 -3.612 1.00 0.00 O ATOM 622 CB ILE A 41 -1.890 -1.079 -4.772 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.215 -2.572 -4.624 1.00 0.00 C ATOM 624 CG2 ILE A 41 -1.930 -0.695 -6.260 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.626 -2.856 -5.153 1.00 0.00 C ATOM 0 H ILE A 41 -0.911 -0.270 -2.198 1.00 0.00 H new ATOM 0 HA ILE A 41 0.217 -1.498 -4.644 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.624 -0.477 -4.236 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.485 -3.168 -5.172 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.144 -2.866 -3.577 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.925 -0.892 -6.660 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.698 0.364 -6.369 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.195 -1.285 -6.808 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.849 -3.917 -5.044 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.351 -2.273 -4.585 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.682 -2.579 -6.206 1.00 0.00 H new ATOM 637 N PHE A 42 0.387 0.857 -5.708 1.00 0.00 N ATOM 638 CA PHE A 42 0.834 2.183 -6.114 1.00 0.00 C ATOM 639 C PHE A 42 0.221 2.576 -7.453 1.00 0.00 C ATOM 640 O PHE A 42 -0.526 1.813 -8.066 1.00 0.00 O ATOM 641 CB PHE A 42 2.353 2.217 -6.262 1.00 0.00 C ATOM 642 CG PHE A 42 3.010 2.286 -4.905 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.052 1.153 -4.088 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.599 3.482 -4.475 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.683 1.214 -2.843 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.228 3.544 -3.229 1.00 0.00 C ATOM 647 CZ PHE A 42 4.271 2.411 -2.414 1.00 0.00 C ATOM 0 H PHE A 42 0.447 0.146 -6.437 1.00 0.00 H new ATOM 0 HA PHE A 42 0.516 2.882 -5.341 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.693 1.328 -6.794 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.648 3.079 -6.861 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.597 0.231 -4.419 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.567 4.357 -5.107 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.717 0.339 -2.211 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.680 4.467 -2.897 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.758 2.458 -1.451 1.00 0.00 H new ATOM 657 N LYS A 43 0.569 3.777 -7.901 1.00 0.00 N ATOM 658 CA LYS A 43 0.078 4.287 -9.179 1.00 0.00 C ATOM 659 C LYS A 43 1.243 4.832 -9.991 1.00 0.00 C ATOM 660 O LYS A 43 2.117 5.504 -9.456 1.00 0.00 O ATOM 661 CB LYS A 43 -0.929 5.417 -8.960 1.00 0.00 C ATOM 662 CG LYS A 43 -1.830 5.547 -10.192 1.00 0.00 C ATOM 663 CD LYS A 43 -3.117 4.751 -9.971 1.00 0.00 C ATOM 664 CE LYS A 43 -4.067 4.977 -11.149 1.00 0.00 C ATOM 665 NZ LYS A 43 -5.027 6.067 -10.811 1.00 0.00 N ATOM 0 H LYS A 43 1.188 4.415 -7.401 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.408 3.468 -9.709 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.532 5.214 -8.075 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.405 6.355 -8.780 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.065 6.596 -10.374 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.310 5.179 -11.076 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.888 3.690 -9.873 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.594 5.061 -9.041 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.500 5.241 -12.042 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.608 4.058 -11.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.673 6.221 -11.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.576 5.798 -9.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.502 6.944 -10.616 1.00 0.00 H new ATOM 679 N LEU A 44 1.250 4.544 -11.288 1.00 0.00 N ATOM 680 CA LEU A 44 2.326 5.031 -12.150 1.00 0.00 C ATOM 681 C LEU A 44 1.758 5.938 -13.236 1.00 0.00 C ATOM 682 O LEU A 44 0.543 6.029 -13.415 1.00 0.00 O ATOM 683 CB LEU A 44 3.077 3.869 -12.815 1.00 0.00 C ATOM 684 CG LEU A 44 3.169 2.565 -12.007 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.588 2.865 -10.562 1.00 0.00 C ATOM 686 CD2 LEU A 44 1.810 1.862 -12.013 1.00 0.00 C ATOM 0 H LEU A 44 0.538 3.987 -11.761 1.00 0.00 H new ATOM 0 HA LEU A 44 3.023 5.588 -11.524 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.592 3.648 -13.766 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.090 4.202 -13.043 1.00 0.00 H new ATOM 0 HG LEU A 44 3.917 1.917 -12.464 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.650 1.933 -10.000 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.562 3.355 -10.560 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.851 3.520 -10.098 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.876 0.937 -11.440 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.061 2.514 -11.564 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.523 1.633 -13.039 1.00 0.00 H new ATOM 698 N LYS A 45 2.649 6.609 -13.958 1.00 0.00 N ATOM 699 CA LYS A 45 2.223 7.510 -15.027 1.00 0.00 C ATOM 700 C LYS A 45 1.894 6.741 -16.316 1.00 0.00 C ATOM 701 O LYS A 45 1.519 7.341 -17.323 1.00 0.00 O ATOM 702 CB LYS A 45 3.324 8.541 -15.321 1.00 0.00 C ATOM 703 CG LYS A 45 2.717 9.947 -15.412 1.00 0.00 C ATOM 704 CD LYS A 45 2.527 10.335 -16.881 1.00 0.00 C ATOM 705 CE LYS A 45 3.860 10.809 -17.461 1.00 0.00 C ATOM 706 NZ LYS A 45 3.606 11.805 -18.540 1.00 0.00 N ATOM 0 H LYS A 45 3.659 6.549 -13.827 1.00 0.00 H new ATOM 0 HA LYS A 45 1.320 8.017 -14.687 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.079 8.512 -14.536 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.826 8.292 -16.256 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.759 9.974 -14.892 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.369 10.667 -14.917 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.155 9.482 -17.448 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.780 11.125 -16.966 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.472 11.255 -16.677 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.418 9.961 -17.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.512 12.128 -18.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.038 11.365 -19.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.090 12.618 -18.147 1.00 0.00 H new ATOM 720 N ARG A 46 2.029 5.410 -16.284 1.00 0.00 N ATOM 721 CA ARG A 46 1.732 4.600 -17.464 1.00 0.00 C ATOM 722 C ARG A 46 0.271 4.137 -17.472 1.00 0.00 C ATOM 723 O ARG A 46 -0.072 3.157 -18.134 1.00 0.00 O ATOM 724 CB ARG A 46 2.638 3.367 -17.504 1.00 0.00 C ATOM 725 CG ARG A 46 2.665 2.799 -18.924 1.00 0.00 C ATOM 726 CD ARG A 46 2.781 1.275 -18.862 1.00 0.00 C ATOM 727 NE ARG A 46 3.453 0.758 -20.057 1.00 0.00 N ATOM 728 CZ ARG A 46 3.827 -0.524 -20.168 1.00 0.00 C ATOM 729 NH1 ARG A 46 3.605 -1.383 -19.201 1.00 0.00 N ATOM 730 NH2 ARG A 46 4.423 -0.926 -21.257 1.00 0.00 N ATOM 0 H ARG A 46 2.337 4.881 -15.468 1.00 0.00 H new ATOM 0 HA ARG A 46 1.910 5.224 -18.339 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.647 3.633 -17.188 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.274 2.613 -16.806 1.00 0.00 H new ATOM 0 HG2 ARG A 46 1.759 3.084 -19.458 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.506 3.216 -19.478 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.337 0.984 -17.971 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.788 0.833 -18.777 1.00 0.00 H new ATOM 0 HE ARG A 46 3.643 1.395 -20.830 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.140 -1.079 -18.346 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.897 -2.355 -19.305 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.600 -0.266 -22.014 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.711 -1.900 -21.351 1.00 0.00 H new ATOM 744 N GLY A 47 -0.589 4.843 -16.734 1.00 0.00 N ATOM 745 CA GLY A 47 -2.001 4.477 -16.679 1.00 0.00 C ATOM 746 C GLY A 47 -2.172 3.082 -16.089 1.00 0.00 C ATOM 747 O GLY A 47 -2.909 2.253 -16.623 1.00 0.00 O ATOM 0 H GLY A 47 -0.336 5.658 -16.176 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.547 5.202 -16.075 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.430 4.509 -17.681 1.00 0.00 H new ATOM 751 N LYS A 48 -1.480 2.831 -14.981 1.00 0.00 N ATOM 752 CA LYS A 48 -1.562 1.528 -14.326 1.00 0.00 C ATOM 753 C LYS A 48 -1.168 1.638 -12.857 1.00 0.00 C ATOM 754 O LYS A 48 -0.877 2.723 -12.353 1.00 0.00 O ATOM 755 CB LYS A 48 -0.637 0.524 -15.016 1.00 0.00 C ATOM 756 CG LYS A 48 -1.401 -0.187 -16.136 1.00 0.00 C ATOM 757 CD LYS A 48 -0.616 -1.422 -16.585 1.00 0.00 C ATOM 758 CE LYS A 48 -1.592 -2.524 -17.000 1.00 0.00 C ATOM 759 NZ LYS A 48 -0.872 -3.545 -17.812 1.00 0.00 N ATOM 0 H LYS A 48 -0.864 3.502 -14.522 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.593 1.183 -14.398 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.234 1.037 -15.424 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.269 -0.204 -14.293 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.391 -0.480 -15.786 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.547 0.490 -16.978 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.037 -1.167 -17.419 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.023 -1.774 -15.775 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.029 -2.989 -16.116 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.414 -2.099 -17.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.535 -4.295 -18.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.475 -3.096 -18.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.103 -3.958 -17.247 1.00 0.00 H new ATOM 773 N GLU A 49 -1.165 0.496 -12.175 1.00 0.00 N ATOM 774 CA GLU A 49 -0.807 0.460 -10.760 1.00 0.00 C ATOM 775 C GLU A 49 0.295 -0.562 -10.517 1.00 0.00 C ATOM 776 O GLU A 49 0.631 -1.361 -11.392 1.00 0.00 O ATOM 777 CB GLU A 49 -2.023 0.084 -9.911 1.00 0.00 C ATOM 778 CG GLU A 49 -3.056 1.211 -9.964 1.00 0.00 C ATOM 779 CD GLU A 49 -4.460 0.620 -9.921 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.826 -0.056 -10.868 1.00 0.00 O ATOM 781 OE2 GLU A 49 -5.149 0.850 -8.941 1.00 0.00 O ATOM 0 H GLU A 49 -1.405 -0.411 -12.576 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.455 1.452 -10.477 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.463 -0.843 -10.278 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.718 -0.095 -8.880 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.911 1.891 -9.124 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.924 1.796 -10.874 1.00 0.00 H new ATOM 788 N ALA A 50 0.851 -0.527 -9.312 1.00 0.00 N ATOM 789 CA ALA A 50 1.915 -1.452 -8.945 1.00 0.00 C ATOM 790 C ALA A 50 1.622 -2.061 -7.579 1.00 0.00 C ATOM 791 O ALA A 50 1.107 -1.393 -6.688 1.00 0.00 O ATOM 792 CB ALA A 50 3.260 -0.724 -8.896 1.00 0.00 C ATOM 0 H ALA A 50 0.585 0.128 -8.577 1.00 0.00 H new ATOM 0 HA ALA A 50 1.963 -2.241 -9.696 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.045 -1.428 -8.620 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.480 -0.300 -9.876 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.214 0.076 -8.157 1.00 0.00 H new ATOM 798 N CYS A 51 1.944 -3.338 -7.422 1.00 0.00 N ATOM 799 CA CYS A 51 1.694 -4.016 -6.155 1.00 0.00 C ATOM 800 C CYS A 51 2.912 -3.958 -5.244 1.00 0.00 C ATOM 801 O CYS A 51 4.054 -3.879 -5.696 1.00 0.00 O ATOM 802 CB CYS A 51 1.313 -5.478 -6.388 1.00 0.00 C ATOM 803 SG CYS A 51 -0.445 -5.590 -6.814 1.00 0.00 S ATOM 0 H CYS A 51 2.372 -3.919 -8.143 1.00 0.00 H new ATOM 0 HA CYS A 51 0.867 -3.497 -5.671 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.919 -5.898 -7.190 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.518 -6.065 -5.493 1.00 0.00 H new ATOM 808 N ALA A 52 2.634 -4.003 -3.948 1.00 0.00 N ATOM 809 CA ALA A 52 3.678 -3.963 -2.935 1.00 0.00 C ATOM 810 C ALA A 52 3.125 -4.530 -1.635 1.00 0.00 C ATOM 811 O ALA A 52 1.966 -4.941 -1.572 1.00 0.00 O ATOM 812 CB ALA A 52 4.153 -2.528 -2.700 1.00 0.00 C ATOM 0 H ALA A 52 1.688 -4.068 -3.573 1.00 0.00 H new ATOM 0 HA ALA A 52 4.526 -4.556 -3.278 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.933 -2.523 -1.939 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.550 -2.119 -3.629 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.315 -1.918 -2.364 1.00 0.00 H new ATOM 818 N LEU A 53 3.955 -4.561 -0.602 1.00 0.00 N ATOM 819 CA LEU A 53 3.515 -5.098 0.680 1.00 0.00 C ATOM 820 C LEU A 53 2.841 -4.007 1.524 1.00 0.00 C ATOM 821 O LEU A 53 1.625 -3.860 1.484 1.00 0.00 O ATOM 822 CB LEU A 53 4.700 -5.711 1.438 1.00 0.00 C ATOM 823 CG LEU A 53 4.909 -7.210 1.210 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.620 -7.964 1.546 1.00 0.00 C ATOM 825 CD2 LEU A 53 5.277 -7.458 -0.256 1.00 0.00 C ATOM 0 H LEU A 53 4.919 -4.228 -0.623 1.00 0.00 H new ATOM 0 HA LEU A 53 2.782 -5.882 0.490 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.609 -5.185 1.147 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.558 -5.537 2.505 1.00 0.00 H new ATOM 0 HG LEU A 53 5.715 -7.565 1.852 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.770 -9.031 1.383 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.358 -7.789 2.589 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.813 -7.609 0.905 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.426 -8.526 -0.418 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.472 -7.102 -0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 53 6.196 -6.923 -0.496 1.00 0.00 H new ATOM 837 N ASP A 54 3.652 -3.254 2.279 1.00 0.00 N ATOM 838 CA ASP A 54 3.178 -2.164 3.152 1.00 0.00 C ATOM 839 C ASP A 54 4.227 -1.942 4.242 1.00 0.00 C ATOM 840 O ASP A 54 4.672 -2.886 4.893 1.00 0.00 O ATOM 841 CB ASP A 54 1.817 -2.479 3.823 1.00 0.00 C ATOM 842 CG ASP A 54 1.423 -1.359 4.788 1.00 0.00 C ATOM 843 OD1 ASP A 54 1.483 -0.208 4.385 1.00 0.00 O ATOM 844 OD2 ASP A 54 1.066 -1.670 5.912 1.00 0.00 O ATOM 0 H ASP A 54 4.664 -3.383 2.304 1.00 0.00 H new ATOM 0 HA ASP A 54 3.034 -1.277 2.535 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.047 -2.597 3.060 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.880 -3.425 4.361 1.00 0.00 H new ATOM 849 N THR A 55 4.618 -0.687 4.432 1.00 0.00 N ATOM 850 CA THR A 55 5.616 -0.358 5.445 1.00 0.00 C ATOM 851 C THR A 55 6.942 -1.071 5.157 1.00 0.00 C ATOM 852 O THR A 55 7.719 -1.354 6.068 1.00 0.00 O ATOM 853 CB THR A 55 5.127 -0.766 6.837 1.00 0.00 C ATOM 854 OG1 THR A 55 3.805 -0.284 7.032 1.00 0.00 O ATOM 855 CG2 THR A 55 6.052 -0.170 7.898 1.00 0.00 C ATOM 0 H THR A 55 4.265 0.112 3.905 1.00 0.00 H new ATOM 0 HA THR A 55 5.772 0.720 5.414 1.00 0.00 H new ATOM 0 HB THR A 55 5.134 -1.853 6.922 1.00 0.00 H new ATOM 0 HG1 THR A 55 3.489 -0.546 7.922 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.704 -0.461 8.889 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.066 -0.541 7.747 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.047 0.917 7.816 1.00 0.00 H new ATOM 863 N VAL A 56 7.186 -1.359 3.881 1.00 0.00 N ATOM 864 CA VAL A 56 8.418 -2.041 3.479 1.00 0.00 C ATOM 865 C VAL A 56 9.645 -1.214 3.862 1.00 0.00 C ATOM 866 O VAL A 56 10.663 -1.744 4.307 1.00 0.00 O ATOM 867 CB VAL A 56 8.439 -2.267 1.961 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.280 -3.173 1.550 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.295 -0.927 1.235 1.00 0.00 C ATOM 0 H VAL A 56 6.555 -1.134 3.112 1.00 0.00 H new ATOM 0 HA VAL A 56 8.446 -3.000 3.997 1.00 0.00 H new ATOM 0 HB VAL A 56 9.386 -2.736 1.693 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.304 -3.327 0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.372 -4.134 2.056 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.336 -2.705 1.829 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.311 -1.093 0.158 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.351 -0.460 1.517 1.00 0.00 H new ATOM 0 HG23 VAL A 56 9.121 -0.272 1.513 1.00 0.00 H new ATOM 879 N GLY A 57 9.533 0.092 3.655 1.00 0.00 N ATOM 880 CA GLY A 57 10.627 1.013 3.946 1.00 0.00 C ATOM 881 C GLY A 57 10.674 2.084 2.867 1.00 0.00 C ATOM 882 O GLY A 57 10.559 3.278 3.147 1.00 0.00 O ATOM 0 H GLY A 57 8.694 0.539 3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.483 1.471 4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.573 0.474 3.982 1.00 0.00 H new ATOM 886 N TRP A 58 10.809 1.636 1.622 1.00 0.00 N ATOM 887 CA TRP A 58 10.831 2.556 0.489 1.00 0.00 C ATOM 888 C TRP A 58 9.434 3.148 0.248 1.00 0.00 C ATOM 889 O TRP A 58 9.278 4.120 -0.487 1.00 0.00 O ATOM 890 CB TRP A 58 11.334 1.838 -0.776 1.00 0.00 C ATOM 891 CG TRP A 58 10.378 0.760 -1.199 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.530 -0.564 -0.962 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.139 0.901 -1.946 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.452 -1.242 -1.512 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.571 -0.379 -2.134 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.462 2.008 -2.472 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.369 -0.548 -2.825 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.256 1.845 -3.168 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.711 0.569 -3.345 1.00 0.00 C ATOM 0 H TRP A 58 10.904 0.651 1.373 1.00 0.00 H new ATOM 0 HA TRP A 58 11.516 3.371 0.721 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.455 2.559 -1.584 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.316 1.404 -0.586 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.355 -1.018 -0.432 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.326 -2.253 -1.463 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.873 2.998 -2.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.951 -1.535 -2.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.746 2.708 -3.569 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.783 0.448 -3.883 1.00 0.00 H new ATOM 910 N VAL A 59 8.420 2.562 0.889 1.00 0.00 N ATOM 911 CA VAL A 59 7.057 3.056 0.751 1.00 0.00 C ATOM 912 C VAL A 59 6.895 4.327 1.589 1.00 0.00 C ATOM 913 O VAL A 59 6.163 5.241 1.220 1.00 0.00 O ATOM 914 CB VAL A 59 6.061 1.974 1.224 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.644 2.549 1.360 1.00 0.00 C ATOM 916 CG2 VAL A 59 6.042 0.820 0.218 1.00 0.00 C ATOM 0 H VAL A 59 8.520 1.753 1.502 1.00 0.00 H new ATOM 0 HA VAL A 59 6.853 3.287 -0.294 1.00 0.00 H new ATOM 0 HB VAL A 59 6.386 1.615 2.201 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.964 1.765 1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.649 3.360 2.088 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.312 2.930 0.394 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.339 0.057 0.553 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.734 1.194 -0.759 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.039 0.386 0.143 1.00 0.00 H new ATOM 926 N GLN A 60 7.578 4.359 2.729 1.00 0.00 N ATOM 927 CA GLN A 60 7.495 5.509 3.629 1.00 0.00 C ATOM 928 C GLN A 60 7.956 6.783 2.932 1.00 0.00 C ATOM 929 O GLN A 60 7.287 7.810 3.002 1.00 0.00 O ATOM 930 CB GLN A 60 8.344 5.294 4.895 1.00 0.00 C ATOM 931 CG GLN A 60 8.150 3.873 5.465 1.00 0.00 C ATOM 932 CD GLN A 60 6.664 3.510 5.533 1.00 0.00 C ATOM 933 OE1 GLN A 60 6.149 2.795 4.571 1.00 0.00 O flip ATOM 934 NE2 GLN A 60 5.963 3.882 6.473 1.00 0.00 N flip ATOM 0 H GLN A 60 8.191 3.610 3.052 1.00 0.00 H new ATOM 0 HA GLN A 60 6.449 5.612 3.917 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.397 5.454 4.661 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.069 6.031 5.649 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.677 3.151 4.841 1.00 0.00 H new ATOM 0 HG3 GLN A 60 8.589 3.813 6.461 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.370 4.441 7.223 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.975 3.632 6.503 1.00 0.00 H new ATOM 943 N ARG A 61 9.100 6.714 2.256 1.00 0.00 N ATOM 944 CA ARG A 61 9.606 7.893 1.559 1.00 0.00 C ATOM 945 C ARG A 61 8.691 8.242 0.380 1.00 0.00 C ATOM 946 O ARG A 61 8.599 9.401 -0.025 1.00 0.00 O ATOM 947 CB ARG A 61 11.052 7.682 1.079 1.00 0.00 C ATOM 948 CG ARG A 61 11.114 6.549 0.061 1.00 0.00 C ATOM 949 CD ARG A 61 12.525 5.958 0.043 1.00 0.00 C ATOM 950 NE ARG A 61 12.627 4.900 -0.964 1.00 0.00 N ATOM 951 CZ ARG A 61 13.809 4.483 -1.444 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.937 4.998 -1.017 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.837 3.543 -2.350 1.00 0.00 N ATOM 0 H ARG A 61 9.680 5.879 2.176 1.00 0.00 H new ATOM 0 HA ARG A 61 9.610 8.727 2.261 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.432 8.601 0.633 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.694 7.451 1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.388 5.777 0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.851 6.920 -0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.251 6.742 -0.171 1.00 0.00 H new ATOM 0 HD3 ARG A 61 12.770 5.557 1.026 1.00 0.00 H new ATOM 0 HE ARG A 61 11.772 4.466 -1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.927 5.730 -0.307 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.824 4.667 -1.395 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.966 3.133 -2.686 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.730 3.219 -2.721 1.00 0.00 H new ATOM 967 N HIS A 62 7.993 7.232 -0.150 1.00 0.00 N ATOM 968 CA HIS A 62 7.067 7.457 -1.257 1.00 0.00 C ATOM 969 C HIS A 62 5.758 8.049 -0.742 1.00 0.00 C ATOM 970 O HIS A 62 5.197 8.968 -1.337 1.00 0.00 O ATOM 971 CB HIS A 62 6.751 6.142 -1.976 1.00 0.00 C ATOM 972 CG HIS A 62 7.844 5.813 -2.953 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.163 5.665 -2.568 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.825 5.609 -4.311 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.881 5.388 -3.672 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.112 5.340 -4.763 1.00 0.00 N ATOM 0 H HIS A 62 8.052 6.264 0.167 1.00 0.00 H new ATOM 0 HA HIS A 62 7.544 8.149 -1.951 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.648 5.337 -1.249 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.798 6.224 -2.498 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.944 5.651 -4.934 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.949 5.224 -3.675 1.00 0.00 H new ATOM 0 HE2 HIS A 62 9.405 5.148 -5.721 1.00 0.00 H new ATOM 984 N ARG A 63 5.280 7.502 0.369 1.00 0.00 N ATOM 985 CA ARG A 63 4.028 7.967 0.967 1.00 0.00 C ATOM 986 C ARG A 63 4.247 9.230 1.799 1.00 0.00 C ATOM 987 O ARG A 63 3.306 9.976 2.068 1.00 0.00 O ATOM 988 CB ARG A 63 3.390 6.879 1.841 1.00 0.00 C ATOM 989 CG ARG A 63 4.361 6.429 2.934 1.00 0.00 C ATOM 990 CD ARG A 63 3.962 7.054 4.273 1.00 0.00 C ATOM 991 NE ARG A 63 2.604 6.650 4.647 1.00 0.00 N ATOM 992 CZ ARG A 63 1.956 7.201 5.685 1.00 0.00 C ATOM 993 NH1 ARG A 63 2.515 8.135 6.416 1.00 0.00 N ATOM 994 NH2 ARG A 63 0.749 6.800 5.971 1.00 0.00 N ATOM 0 H ARG A 63 5.734 6.741 0.874 1.00 0.00 H new ATOM 0 HA ARG A 63 3.350 8.200 0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.475 7.259 2.294 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.109 6.026 1.223 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.355 5.342 3.014 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.378 6.724 2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.665 6.747 5.048 1.00 0.00 H new ATOM 0 HD3 ARG A 63 4.018 8.140 4.204 1.00 0.00 H new ATOM 0 HE ARG A 63 2.136 5.927 4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 63 3.459 8.455 6.200 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.006 8.541 7.201 1.00 0.00 H new ATOM 0 HH21 ARG A 63 0.306 6.074 5.408 1.00 0.00 H new ATOM 0 HH22 ARG A 63 0.248 7.212 6.758 1.00 0.00 H new ATOM 1008 N LYS A 64 5.494 9.483 2.191 1.00 0.00 N ATOM 1009 CA LYS A 64 5.797 10.684 2.964 1.00 0.00 C ATOM 1010 C LYS A 64 5.718 11.908 2.051 1.00 0.00 C ATOM 1011 O LYS A 64 5.391 13.010 2.494 1.00 0.00 O ATOM 1012 CB LYS A 64 7.199 10.601 3.579 1.00 0.00 C ATOM 1013 CG LYS A 64 7.442 11.815 4.479 1.00 0.00 C ATOM 1014 CD LYS A 64 8.925 11.888 4.849 1.00 0.00 C ATOM 1015 CE LYS A 64 9.257 13.292 5.356 1.00 0.00 C ATOM 1016 NZ LYS A 64 10.712 13.557 5.169 1.00 0.00 N ATOM 0 H LYS A 64 6.296 8.886 1.991 1.00 0.00 H new ATOM 0 HA LYS A 64 5.069 10.769 3.770 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.299 9.682 4.157 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.951 10.565 2.790 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.139 12.728 3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.835 11.740 5.381 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.156 11.149 5.616 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.539 11.649 3.981 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.669 14.034 4.816 1.00 0.00 H new ATOM 0 HE3 LYS A 64 8.993 13.382 6.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 10.938 14.512 5.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.264 12.856 5.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 10.950 13.488 4.159 1.00 0.00 H new ATOM 1030 N MET A 65 6.012 11.697 0.767 1.00 0.00 N ATOM 1031 CA MET A 65 5.965 12.782 -0.209 1.00 0.00 C ATOM 1032 C MET A 65 4.626 12.768 -0.943 1.00 0.00 C ATOM 1033 O MET A 65 4.020 13.813 -1.184 1.00 0.00 O ATOM 1034 CB MET A 65 7.094 12.631 -1.230 1.00 0.00 C ATOM 1035 CG MET A 65 8.436 12.915 -0.552 1.00 0.00 C ATOM 1036 SD MET A 65 9.601 13.575 -1.771 1.00 0.00 S ATOM 1037 CE MET A 65 9.264 15.329 -1.479 1.00 0.00 C ATOM 0 H MET A 65 6.283 10.792 0.383 1.00 0.00 H new ATOM 0 HA MET A 65 6.083 13.726 0.323 1.00 0.00 H new ATOM 0 HB2 MET A 65 7.090 11.623 -1.646 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.941 13.319 -2.061 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.301 13.628 0.261 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.833 12.001 -0.111 1.00 0.00 H new ATOM 0 HE1 MET A 65 9.887 15.934 -2.138 1.00 0.00 H new ATOM 0 HE2 MET A 65 8.213 15.536 -1.681 1.00 0.00 H new ATOM 0 HE3 MET A 65 9.489 15.575 -0.441 1.00 0.00 H new ATOM 1047 N LEU A 66 4.174 11.567 -1.292 1.00 0.00 N ATOM 1048 CA LEU A 66 2.903 11.410 -1.997 1.00 0.00 C ATOM 1049 C LEU A 66 1.800 11.045 -1.009 1.00 0.00 C ATOM 1050 O LEU A 66 2.038 10.945 0.192 1.00 0.00 O ATOM 1051 CB LEU A 66 3.007 10.312 -3.059 1.00 0.00 C ATOM 1052 CG LEU A 66 3.869 10.659 -4.277 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.285 11.882 -4.986 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.299 10.970 -3.826 1.00 0.00 C ATOM 0 H LEU A 66 4.664 10.693 -1.100 1.00 0.00 H new ATOM 0 HA LEU A 66 2.664 12.356 -2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.412 9.415 -2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 66 2.002 10.066 -3.404 1.00 0.00 H new ATOM 0 HG LEU A 66 3.881 9.811 -4.961 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.899 12.128 -5.852 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.268 11.662 -5.312 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.271 12.728 -4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.909 11.216 -4.695 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.288 11.816 -3.139 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.719 10.099 -3.323 1.00 0.00 H new ATOM 1066 N ARG A 67 0.589 10.854 -1.520 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.537 10.505 -0.656 1.00 0.00 C ATOM 1068 C ARG A 67 -1.455 9.500 -1.339 1.00 0.00 C ATOM 1069 O ARG A 67 -1.206 9.069 -2.464 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.344 11.752 -0.295 1.00 0.00 C ATOM 1071 CG ARG A 67 -0.488 12.679 0.570 1.00 0.00 C ATOM 1072 CD ARG A 67 -0.248 12.029 1.934 1.00 0.00 C ATOM 1073 NE ARG A 67 0.058 13.045 2.944 1.00 0.00 N ATOM 1074 CZ ARG A 67 0.016 12.779 4.257 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -0.303 11.585 4.701 1.00 0.00 N ATOM 1076 NH2 ARG A 67 0.299 13.723 5.112 1.00 0.00 N ATOM 0 H ARG A 67 0.362 10.933 -2.511 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.130 10.059 0.252 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.659 12.270 -1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.250 11.470 0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 67 0.464 12.877 0.077 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -0.987 13.640 0.696 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -1.131 11.465 2.234 1.00 0.00 H new ATOM 0 HD3 ARG A 67 0.576 11.319 1.864 1.00 0.00 H new ATOM 0 HE ARG A 67 0.311 13.985 2.638 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -0.525 10.838 4.042 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -0.329 11.404 5.705 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.550 14.654 4.779 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.270 13.530 6.113 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.525 9.129 -0.634 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.494 8.165 -1.161 1.00 0.00 C ATOM 1092 C HIS A 68 -3.992 8.587 -2.541 1.00 0.00 C ATOM 1093 O HIS A 68 -4.500 9.693 -2.724 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.692 8.046 -0.218 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.392 7.031 0.850 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -3.274 7.124 1.665 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -5.053 5.897 1.250 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -3.296 6.074 2.505 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -4.360 5.293 2.295 1.00 0.00 N ATOM 0 H HIS A 68 -2.743 9.479 0.299 1.00 0.00 H new ATOM 0 HA HIS A 68 -2.990 7.202 -1.242 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.909 9.013 0.235 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.580 7.750 -0.777 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.972 5.529 0.819 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -2.545 5.885 3.258 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -4.610 4.439 2.793 1.00 0.00 H new ATOM 1107 N CYS A 69 -3.838 7.688 -3.510 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.273 7.969 -4.879 1.00 0.00 C ATOM 1109 C CYS A 69 -5.770 8.298 -4.912 1.00 0.00 C ATOM 1110 O CYS A 69 -6.522 7.862 -4.040 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.007 6.764 -5.785 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.260 6.294 -5.678 1.00 0.00 S ATOM 0 H CYS A 69 -3.420 6.767 -3.377 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.706 8.827 -5.240 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.638 5.926 -5.487 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.266 7.007 -6.816 1.00 0.00 H new