USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 382 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 15 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 18 GLN : amide:sc= -7.85! C(o=-7.9!,f=-17!) USER MOD Single : A 24 ASN : amide:sc= -0.738 K(o=-0.74,f=-2.6!) USER MOD Single : A 27 GLN : amide:sc= -0.188 K(o=-0.19,f=-0.84) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.18) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -154:sc= -0.0219 (180deg=-0.683) USER MOD Single : A 57 ASN : amide:sc= -0.074 K(o=-0.074,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -10.840 1.173 -2.110 1.00 0.00 N ATOM 190 CA PHE A 14 -10.773 0.719 -0.726 1.00 0.00 C ATOM 191 C PHE A 14 -11.775 1.475 0.144 1.00 0.00 C ATOM 192 O PHE A 14 -12.365 2.467 -0.287 1.00 0.00 O ATOM 193 CB PHE A 14 -9.359 0.906 -0.173 1.00 0.00 C ATOM 194 CG PHE A 14 -8.305 0.192 -0.971 1.00 0.00 C ATOM 195 CD1 PHE A 14 -8.101 -1.169 -0.813 1.00 0.00 C ATOM 196 CD2 PHE A 14 -7.518 0.883 -1.878 1.00 0.00 C ATOM 197 CE1 PHE A 14 -7.132 -1.829 -1.545 1.00 0.00 C ATOM 198 CE2 PHE A 14 -6.548 0.229 -2.614 1.00 0.00 C ATOM 199 CZ PHE A 14 -6.354 -1.129 -2.446 1.00 0.00 C ATOM 0 HA PHE A 14 -11.027 -0.341 -0.705 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.125 1.970 -0.147 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.329 0.548 0.856 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.706 -1.721 -0.109 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.664 1.945 -2.011 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.984 -2.891 -1.413 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -5.942 0.778 -3.319 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.595 -1.642 -3.018 1.00 0.00 H new ATOM 209 N THR A 15 -11.962 0.998 1.371 1.00 0.00 N ATOM 210 CA THR A 15 -12.892 1.626 2.300 1.00 0.00 C ATOM 211 C THR A 15 -12.150 2.420 3.369 1.00 0.00 C ATOM 212 O THR A 15 -10.954 2.222 3.583 1.00 0.00 O ATOM 213 CB THR A 15 -13.792 0.581 2.986 1.00 0.00 C ATOM 214 OG1 THR A 15 -14.762 1.235 3.811 1.00 0.00 O ATOM 215 CG2 THR A 15 -12.964 -0.376 3.830 1.00 0.00 C ATOM 0 H THR A 15 -11.482 0.179 1.744 1.00 0.00 H new ATOM 0 HA THR A 15 -13.514 2.303 1.715 1.00 0.00 H new ATOM 0 HB THR A 15 -14.302 0.009 2.211 1.00 0.00 H new ATOM 0 HG1 THR A 15 -15.331 0.563 4.242 1.00 0.00 H new ATOM 0 HG21 THR A 15 -13.621 -1.105 4.304 1.00 0.00 H new ATOM 0 HG22 THR A 15 -12.247 -0.895 3.194 1.00 0.00 H new ATOM 0 HG23 THR A 15 -12.430 0.184 4.597 1.00 0.00 H new ATOM 223 N ASP A 16 -12.866 3.317 4.037 1.00 0.00 N ATOM 224 CA ASP A 16 -12.275 4.140 5.086 1.00 0.00 C ATOM 225 C ASP A 16 -11.384 3.302 5.997 1.00 0.00 C ATOM 226 O ASP A 16 -10.209 3.612 6.189 1.00 0.00 O ATOM 227 CB ASP A 16 -13.370 4.821 5.908 1.00 0.00 C ATOM 228 CG ASP A 16 -14.479 3.864 6.300 1.00 0.00 C ATOM 229 OD1 ASP A 16 -15.323 3.548 5.435 1.00 0.00 O ATOM 230 OD2 ASP A 16 -14.502 3.432 7.471 1.00 0.00 O ATOM 0 H ASP A 16 -13.857 3.493 3.871 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.661 4.905 4.611 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.930 5.251 6.808 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -13.792 5.646 5.334 1.00 0.00 H new ATOM 235 N GLU A 17 -11.953 2.239 6.557 1.00 0.00 N ATOM 236 CA GLU A 17 -11.210 1.357 7.450 1.00 0.00 C ATOM 237 C GLU A 17 -9.929 0.862 6.785 1.00 0.00 C ATOM 238 O GLU A 17 -8.842 0.970 7.352 1.00 0.00 O ATOM 239 CB GLU A 17 -12.077 0.166 7.864 1.00 0.00 C ATOM 240 CG GLU A 17 -11.311 -0.914 8.611 1.00 0.00 C ATOM 241 CD GLU A 17 -12.221 -1.979 9.191 1.00 0.00 C ATOM 242 OE1 GLU A 17 -12.622 -2.890 8.437 1.00 0.00 O ATOM 243 OE2 GLU A 17 -12.532 -1.901 10.398 1.00 0.00 O ATOM 0 H GLU A 17 -12.925 1.968 6.408 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.940 1.927 8.339 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.893 0.522 8.493 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.529 -0.271 6.973 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.596 -1.382 7.934 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.735 -0.456 9.415 1.00 0.00 H new ATOM 250 N GLN A 18 -10.067 0.320 5.580 1.00 0.00 N ATOM 251 CA GLN A 18 -8.922 -0.193 4.838 1.00 0.00 C ATOM 252 C GLN A 18 -7.815 0.853 4.754 1.00 0.00 C ATOM 253 O GLN A 18 -6.645 0.556 5.001 1.00 0.00 O ATOM 254 CB GLN A 18 -9.347 -0.617 3.431 1.00 0.00 C ATOM 255 CG GLN A 18 -9.943 -2.014 3.370 1.00 0.00 C ATOM 256 CD GLN A 18 -10.670 -2.282 2.067 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.580 -1.501 1.120 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.396 -3.393 2.012 1.00 0.00 N ATOM 0 H GLN A 18 -10.960 0.225 5.097 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.536 -1.062 5.370 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.077 0.097 3.050 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.482 -0.571 2.770 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.149 -2.750 3.496 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.635 -2.146 4.202 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.443 -4.012 2.821 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.907 -3.627 1.161 1.00 0.00 H new ATOM 267 N LEU A 19 -8.191 2.078 4.403 1.00 0.00 N ATOM 268 CA LEU A 19 -7.230 3.169 4.286 1.00 0.00 C ATOM 269 C LEU A 19 -6.589 3.477 5.635 1.00 0.00 C ATOM 270 O LEU A 19 -5.368 3.588 5.741 1.00 0.00 O ATOM 271 CB LEU A 19 -7.916 4.422 3.737 1.00 0.00 C ATOM 272 CG LEU A 19 -8.313 4.377 2.261 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.124 5.608 1.889 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.077 4.265 1.380 1.00 0.00 C ATOM 0 H LEU A 19 -9.154 2.340 4.195 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.447 2.858 3.595 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.812 4.610 4.328 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.251 5.272 3.888 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.933 3.495 2.098 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.398 5.559 0.835 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.028 5.646 2.497 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.529 6.503 2.068 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.378 4.234 0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.432 5.128 1.547 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.535 3.353 1.628 1.00 0.00 H new ATOM 286 N GLU A 20 -7.420 3.611 6.664 1.00 0.00 N ATOM 287 CA GLU A 20 -6.933 3.904 8.007 1.00 0.00 C ATOM 288 C GLU A 20 -5.775 2.982 8.378 1.00 0.00 C ATOM 289 O GLU A 20 -4.709 3.441 8.787 1.00 0.00 O ATOM 290 CB GLU A 20 -8.064 3.758 9.027 1.00 0.00 C ATOM 291 CG GLU A 20 -7.653 4.114 10.446 1.00 0.00 C ATOM 292 CD GLU A 20 -8.836 4.479 11.321 1.00 0.00 C ATOM 293 OE1 GLU A 20 -9.236 5.662 11.315 1.00 0.00 O ATOM 294 OE2 GLU A 20 -9.361 3.582 12.013 1.00 0.00 O ATOM 0 H GLU A 20 -8.434 3.521 6.593 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.574 4.933 8.020 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.896 4.395 8.728 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.427 2.730 9.010 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.124 3.270 10.890 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.954 4.950 10.419 1.00 0.00 H new ATOM 301 N ALA A 21 -5.994 1.679 8.234 1.00 0.00 N ATOM 302 CA ALA A 21 -4.970 0.692 8.553 1.00 0.00 C ATOM 303 C ALA A 21 -3.751 0.855 7.650 1.00 0.00 C ATOM 304 O ALA A 21 -2.648 1.129 8.123 1.00 0.00 O ATOM 305 CB ALA A 21 -5.536 -0.715 8.431 1.00 0.00 C ATOM 0 H ALA A 21 -6.872 1.282 7.898 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.651 0.855 9.583 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.760 -1.442 8.672 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.371 -0.833 9.122 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.883 -0.880 7.411 1.00 0.00 H new ATOM 311 N LEU A 22 -3.958 0.683 6.349 1.00 0.00 N ATOM 312 CA LEU A 22 -2.876 0.809 5.379 1.00 0.00 C ATOM 313 C LEU A 22 -1.999 2.017 5.696 1.00 0.00 C ATOM 314 O LEU A 22 -0.776 1.906 5.766 1.00 0.00 O ATOM 315 CB LEU A 22 -3.444 0.935 3.965 1.00 0.00 C ATOM 316 CG LEU A 22 -4.206 -0.282 3.437 1.00 0.00 C ATOM 317 CD1 LEU A 22 -5.013 0.088 2.202 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.245 -1.420 3.128 1.00 0.00 C ATOM 0 H LEU A 22 -4.865 0.456 5.942 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.262 -0.089 5.438 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.112 1.796 3.939 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.622 1.148 3.282 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.897 -0.617 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.548 -0.790 1.841 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.729 0.870 2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.341 0.449 1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.805 -2.277 2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.529 -1.096 2.373 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.712 -1.703 4.036 1.00 0.00 H new ATOM 330 N GLU A 23 -2.634 3.169 5.889 1.00 0.00 N ATOM 331 CA GLU A 23 -1.911 4.396 6.200 1.00 0.00 C ATOM 332 C GLU A 23 -1.250 4.305 7.572 1.00 0.00 C ATOM 333 O GLU A 23 -0.093 4.688 7.741 1.00 0.00 O ATOM 334 CB GLU A 23 -2.858 5.597 6.157 1.00 0.00 C ATOM 335 CG GLU A 23 -2.961 6.242 4.785 1.00 0.00 C ATOM 336 CD GLU A 23 -4.062 7.282 4.710 1.00 0.00 C ATOM 337 OE1 GLU A 23 -3.968 8.297 5.433 1.00 0.00 O ATOM 338 OE2 GLU A 23 -5.017 7.082 3.931 1.00 0.00 O ATOM 0 H GLU A 23 -3.647 3.278 5.835 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.133 4.529 5.449 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.851 5.278 6.475 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.518 6.343 6.875 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.008 6.708 4.535 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.144 5.470 4.038 1.00 0.00 H new ATOM 345 N ASN A 24 -1.994 3.796 8.548 1.00 0.00 N ATOM 346 CA ASN A 24 -1.481 3.655 9.906 1.00 0.00 C ATOM 347 C ASN A 24 -0.192 2.839 9.919 1.00 0.00 C ATOM 348 O ASN A 24 0.706 3.089 10.724 1.00 0.00 O ATOM 349 CB ASN A 24 -2.527 2.991 10.803 1.00 0.00 C ATOM 350 CG ASN A 24 -3.523 3.987 11.365 1.00 0.00 C ATOM 351 OD1 ASN A 24 -3.246 5.184 11.441 1.00 0.00 O ATOM 352 ND2 ASN A 24 -4.691 3.495 11.763 1.00 0.00 N ATOM 0 H ASN A 24 -2.954 3.474 8.424 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.263 4.652 10.290 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.060 2.230 10.233 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.025 2.480 11.625 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.401 4.117 12.150 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.878 2.496 11.681 1.00 0.00 H new ATOM 359 N LEU A 25 -0.108 1.863 9.022 1.00 0.00 N ATOM 360 CA LEU A 25 1.072 1.009 8.929 1.00 0.00 C ATOM 361 C LEU A 25 2.153 1.665 8.076 1.00 0.00 C ATOM 362 O LEU A 25 3.314 1.744 8.480 1.00 0.00 O ATOM 363 CB LEU A 25 0.696 -0.351 8.338 1.00 0.00 C ATOM 364 CG LEU A 25 1.848 -1.335 8.133 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.415 -1.778 9.473 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.384 -2.538 7.324 1.00 0.00 C ATOM 0 H LEU A 25 -0.842 1.643 8.349 1.00 0.00 H new ATOM 0 HA LEU A 25 1.466 0.865 9.935 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.042 -0.817 8.991 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.211 -0.185 7.376 1.00 0.00 H new ATOM 0 HG LEU A 25 2.638 -0.831 7.576 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.234 -2.478 9.308 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.785 -0.909 10.017 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.633 -2.265 10.056 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.217 -3.228 7.188 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.577 -3.044 7.854 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.026 -2.205 6.350 1.00 0.00 H new ATOM 378 N PHE A 26 1.764 2.138 6.897 1.00 0.00 N ATOM 379 CA PHE A 26 2.699 2.789 5.988 1.00 0.00 C ATOM 380 C PHE A 26 3.367 3.985 6.660 1.00 0.00 C ATOM 381 O PHE A 26 4.532 4.286 6.398 1.00 0.00 O ATOM 382 CB PHE A 26 1.977 3.241 4.717 1.00 0.00 C ATOM 383 CG PHE A 26 2.816 4.116 3.830 1.00 0.00 C ATOM 384 CD1 PHE A 26 3.800 3.567 3.023 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.621 5.488 3.802 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.574 4.370 2.207 1.00 0.00 C ATOM 387 CE2 PHE A 26 3.392 6.296 2.987 1.00 0.00 C ATOM 388 CZ PHE A 26 4.369 5.736 2.188 1.00 0.00 C ATOM 0 H PHE A 26 0.807 2.082 6.549 1.00 0.00 H new ATOM 0 HA PHE A 26 3.471 2.067 5.721 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.663 2.362 4.155 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.072 3.781 4.995 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.964 2.500 3.032 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.858 5.931 4.424 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.339 3.930 1.584 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.230 7.364 2.975 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.972 6.365 1.549 1.00 0.00 H new ATOM 398 N GLN A 27 2.621 4.663 7.526 1.00 0.00 N ATOM 399 CA GLN A 27 3.140 5.827 8.234 1.00 0.00 C ATOM 400 C GLN A 27 4.241 5.424 9.210 1.00 0.00 C ATOM 401 O GLN A 27 5.347 5.960 9.167 1.00 0.00 O ATOM 402 CB GLN A 27 2.013 6.538 8.984 1.00 0.00 C ATOM 403 CG GLN A 27 1.111 7.367 8.084 1.00 0.00 C ATOM 404 CD GLN A 27 1.859 8.476 7.371 1.00 0.00 C ATOM 405 OE1 GLN A 27 2.855 8.995 7.878 1.00 0.00 O ATOM 406 NE2 GLN A 27 1.383 8.847 6.188 1.00 0.00 N ATOM 0 H GLN A 27 1.655 4.426 7.754 1.00 0.00 H new ATOM 0 HA GLN A 27 3.564 6.510 7.498 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.409 5.795 9.504 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.447 7.186 9.745 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.644 6.716 7.345 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.308 7.800 8.680 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.555 8.390 5.805 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.845 9.589 5.662 1.00 0.00 H new ATOM 415 N GLU A 28 3.928 4.476 10.089 1.00 0.00 N ATOM 416 CA GLU A 28 4.892 4.003 11.076 1.00 0.00 C ATOM 417 C GLU A 28 6.073 3.315 10.397 1.00 0.00 C ATOM 418 O GLU A 28 7.209 3.400 10.864 1.00 0.00 O ATOM 419 CB GLU A 28 4.220 3.038 12.055 1.00 0.00 C ATOM 420 CG GLU A 28 3.612 1.817 11.387 1.00 0.00 C ATOM 421 CD GLU A 28 3.412 0.663 12.350 1.00 0.00 C ATOM 422 OE1 GLU A 28 2.859 0.896 13.446 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.808 -0.471 12.010 1.00 0.00 O ATOM 0 H GLU A 28 3.016 4.021 10.137 1.00 0.00 H new ATOM 0 HA GLU A 28 5.264 4.867 11.626 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.954 2.711 12.791 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.440 3.570 12.599 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.652 2.088 10.947 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.258 1.495 10.570 1.00 0.00 H new ATOM 430 N THR A 29 5.796 2.631 9.291 1.00 0.00 N ATOM 431 CA THR A 29 6.833 1.927 8.548 1.00 0.00 C ATOM 432 C THR A 29 6.638 2.087 7.045 1.00 0.00 C ATOM 433 O THR A 29 5.510 2.087 6.551 1.00 0.00 O ATOM 434 CB THR A 29 6.852 0.426 8.895 1.00 0.00 C ATOM 435 OG1 THR A 29 7.996 -0.200 8.303 1.00 0.00 O ATOM 436 CG2 THR A 29 5.584 -0.258 8.407 1.00 0.00 C ATOM 0 H THR A 29 4.862 2.550 8.890 1.00 0.00 H new ATOM 0 HA THR A 29 7.785 2.371 8.837 1.00 0.00 H new ATOM 0 HB THR A 29 6.905 0.327 9.979 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.001 -1.153 8.530 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.620 -1.317 8.663 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.717 0.201 8.882 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.505 -0.149 7.325 1.00 0.00 H new ATOM 444 N LYS A 30 7.743 2.222 6.320 1.00 0.00 N ATOM 445 CA LYS A 30 7.695 2.381 4.872 1.00 0.00 C ATOM 446 C LYS A 30 7.447 1.041 4.185 1.00 0.00 C ATOM 447 O LYS A 30 6.632 0.944 3.268 1.00 0.00 O ATOM 448 CB LYS A 30 9.001 2.993 4.361 1.00 0.00 C ATOM 449 CG LYS A 30 9.186 4.448 4.757 1.00 0.00 C ATOM 450 CD LYS A 30 8.188 5.350 4.052 1.00 0.00 C ATOM 451 CE LYS A 30 8.614 6.808 4.112 1.00 0.00 C ATOM 452 NZ LYS A 30 9.677 7.117 3.116 1.00 0.00 N ATOM 0 H LYS A 30 8.684 2.224 6.713 1.00 0.00 H new ATOM 0 HA LYS A 30 6.869 3.051 4.633 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.839 2.411 4.744 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.029 2.914 3.274 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.070 4.550 5.836 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.200 4.766 4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.089 5.041 3.011 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.206 5.238 4.512 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.750 7.447 3.930 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.976 7.039 5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.940 8.121 3.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.512 6.526 3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.323 6.921 2.158 1.00 0.00 H new ATOM 466 N TYR A 31 8.154 0.011 4.637 1.00 0.00 N ATOM 467 CA TYR A 31 8.011 -1.323 4.065 1.00 0.00 C ATOM 468 C TYR A 31 7.787 -2.363 5.159 1.00 0.00 C ATOM 469 O TYR A 31 8.716 -2.788 5.847 1.00 0.00 O ATOM 470 CB TYR A 31 9.251 -1.686 3.247 1.00 0.00 C ATOM 471 CG TYR A 31 9.559 -0.697 2.145 1.00 0.00 C ATOM 472 CD1 TYR A 31 9.016 -0.851 0.875 1.00 0.00 C ATOM 473 CD2 TYR A 31 10.395 0.389 2.372 1.00 0.00 C ATOM 474 CE1 TYR A 31 9.295 0.049 -0.135 1.00 0.00 C ATOM 475 CE2 TYR A 31 10.679 1.294 1.369 1.00 0.00 C ATOM 476 CZ TYR A 31 10.127 1.120 0.117 1.00 0.00 C ATOM 477 OH TYR A 31 10.408 2.019 -0.886 1.00 0.00 O ATOM 0 H TYR A 31 8.831 0.074 5.397 1.00 0.00 H new ATOM 0 HA TYR A 31 7.140 -1.318 3.409 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.110 -1.753 3.915 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.111 -2.674 2.809 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.365 -1.689 0.674 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.830 0.528 3.351 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.864 -0.085 -1.116 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.330 2.134 1.564 1.00 0.00 H new ATOM 0 HH TYR A 31 11.008 2.714 -0.544 1.00 0.00 H new ATOM 487 N PRO A 32 6.524 -2.784 5.324 1.00 0.00 N ATOM 488 CA PRO A 32 6.148 -3.781 6.331 1.00 0.00 C ATOM 489 C PRO A 32 6.672 -5.172 5.994 1.00 0.00 C ATOM 490 O PRO A 32 7.124 -5.422 4.876 1.00 0.00 O ATOM 491 CB PRO A 32 4.618 -3.762 6.293 1.00 0.00 C ATOM 492 CG PRO A 32 4.278 -3.284 4.924 1.00 0.00 C ATOM 493 CD PRO A 32 5.367 -2.321 4.539 1.00 0.00 C ATOM 0 HA PRO A 32 6.567 -3.550 7.310 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.205 -4.753 6.480 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.211 -3.098 7.056 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.227 -4.116 4.222 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.303 -2.796 4.912 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.570 -2.351 3.468 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.100 -1.293 4.785 1.00 0.00 H new ATOM 501 N ASP A 33 6.608 -6.075 6.967 1.00 0.00 N ATOM 502 CA ASP A 33 7.075 -7.443 6.772 1.00 0.00 C ATOM 503 C ASP A 33 5.917 -8.366 6.409 1.00 0.00 C ATOM 504 O ASP A 33 4.771 -8.120 6.786 1.00 0.00 O ATOM 505 CB ASP A 33 7.771 -7.951 8.036 1.00 0.00 C ATOM 506 CG ASP A 33 8.751 -6.942 8.603 1.00 0.00 C ATOM 507 OD1 ASP A 33 9.538 -6.373 7.818 1.00 0.00 O ATOM 508 OD2 ASP A 33 8.730 -6.722 9.832 1.00 0.00 O ATOM 0 H ASP A 33 6.238 -5.884 7.898 1.00 0.00 H new ATOM 0 HA ASP A 33 7.788 -7.443 5.948 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.021 -8.188 8.790 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.298 -8.878 7.809 1.00 0.00 H new ATOM 513 N VAL A 34 6.223 -9.429 5.672 1.00 0.00 N ATOM 514 CA VAL A 34 5.207 -10.389 5.256 1.00 0.00 C ATOM 515 C VAL A 34 4.283 -10.747 6.414 1.00 0.00 C ATOM 516 O VAL A 34 3.065 -10.815 6.252 1.00 0.00 O ATOM 517 CB VAL A 34 5.846 -11.679 4.707 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.715 -12.338 5.767 1.00 0.00 C ATOM 519 CG2 VAL A 34 4.772 -12.637 4.214 1.00 0.00 C ATOM 0 H VAL A 34 7.166 -9.647 5.351 1.00 0.00 H new ATOM 0 HA VAL A 34 4.627 -9.914 4.465 1.00 0.00 H new ATOM 0 HB VAL A 34 6.483 -11.417 3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.158 -13.247 5.361 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.507 -11.652 6.067 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.104 -12.588 6.634 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.241 -13.543 3.830 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.108 -12.894 5.039 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.197 -12.161 3.420 1.00 0.00 H new ATOM 529 N GLY A 35 4.870 -10.974 7.585 1.00 0.00 N ATOM 530 CA GLY A 35 4.084 -11.321 8.755 1.00 0.00 C ATOM 531 C GLY A 35 3.069 -10.253 9.109 1.00 0.00 C ATOM 532 O GLY A 35 1.928 -10.560 9.459 1.00 0.00 O ATOM 0 H GLY A 35 5.876 -10.924 7.745 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.567 -12.264 8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.751 -11.480 9.603 1.00 0.00 H new ATOM 536 N THR A 36 3.482 -8.993 9.020 1.00 0.00 N ATOM 537 CA THR A 36 2.602 -7.875 9.337 1.00 0.00 C ATOM 538 C THR A 36 1.544 -7.685 8.256 1.00 0.00 C ATOM 539 O THR A 36 0.366 -7.487 8.555 1.00 0.00 O ATOM 540 CB THR A 36 3.394 -6.565 9.500 1.00 0.00 C ATOM 541 OG1 THR A 36 4.474 -6.756 10.421 1.00 0.00 O ATOM 542 CG2 THR A 36 2.492 -5.444 9.994 1.00 0.00 C ATOM 0 H THR A 36 4.421 -8.721 8.731 1.00 0.00 H new ATOM 0 HA THR A 36 2.114 -8.115 10.282 1.00 0.00 H new ATOM 0 HB THR A 36 3.794 -6.285 8.525 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.974 -5.918 10.518 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.074 -4.529 10.101 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.688 -5.281 9.276 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.066 -5.718 10.959 1.00 0.00 H new ATOM 550 N ARG A 37 1.971 -7.749 6.999 1.00 0.00 N ATOM 551 CA ARG A 37 1.060 -7.583 5.873 1.00 0.00 C ATOM 552 C ARG A 37 -0.034 -8.647 5.898 1.00 0.00 C ATOM 553 O ARG A 37 -1.219 -8.335 5.781 1.00 0.00 O ATOM 554 CB ARG A 37 1.828 -7.657 4.553 1.00 0.00 C ATOM 555 CG ARG A 37 2.770 -6.486 4.330 1.00 0.00 C ATOM 556 CD ARG A 37 3.304 -6.463 2.906 1.00 0.00 C ATOM 557 NE ARG A 37 4.421 -7.387 2.726 1.00 0.00 N ATOM 558 CZ ARG A 37 4.269 -8.678 2.452 1.00 0.00 C ATOM 559 NH1 ARG A 37 3.054 -9.195 2.328 1.00 0.00 N ATOM 560 NH2 ARG A 37 5.334 -9.455 2.302 1.00 0.00 N ATOM 0 H ARG A 37 2.942 -7.915 6.735 1.00 0.00 H new ATOM 0 HA ARG A 37 0.592 -6.602 5.958 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.402 -8.584 4.528 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.115 -7.701 3.730 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.247 -5.553 4.539 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.602 -6.549 5.031 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.503 -6.723 2.214 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.626 -5.452 2.656 1.00 0.00 H new ATOM 0 HE ARG A 37 5.369 -7.021 2.816 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.233 -8.601 2.443 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.941 -10.187 2.118 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.270 -9.061 2.397 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.217 -10.446 2.092 1.00 0.00 H new ATOM 574 N GLU A 38 0.373 -9.903 6.052 1.00 0.00 N ATOM 575 CA GLU A 38 -0.573 -11.012 6.091 1.00 0.00 C ATOM 576 C GLU A 38 -1.687 -10.743 7.098 1.00 0.00 C ATOM 577 O GLU A 38 -2.866 -10.932 6.801 1.00 0.00 O ATOM 578 CB GLU A 38 0.148 -12.314 6.447 1.00 0.00 C ATOM 579 CG GLU A 38 0.665 -13.074 5.237 1.00 0.00 C ATOM 580 CD GLU A 38 0.858 -14.552 5.515 1.00 0.00 C ATOM 581 OE1 GLU A 38 1.337 -14.890 6.617 1.00 0.00 O ATOM 582 OE2 GLU A 38 0.531 -15.370 4.630 1.00 0.00 O ATOM 0 H GLU A 38 1.350 -10.178 6.152 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.018 -11.110 5.101 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.985 -12.087 7.108 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.534 -12.956 7.005 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.034 -12.952 4.410 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.613 -12.641 4.919 1.00 0.00 H new ATOM 589 N GLN A 39 -1.303 -10.300 8.291 1.00 0.00 N ATOM 590 CA GLN A 39 -2.268 -10.006 9.344 1.00 0.00 C ATOM 591 C GLN A 39 -3.162 -8.835 8.950 1.00 0.00 C ATOM 592 O GLN A 39 -4.389 -8.952 8.941 1.00 0.00 O ATOM 593 CB GLN A 39 -1.546 -9.693 10.655 1.00 0.00 C ATOM 594 CG GLN A 39 -1.228 -10.927 11.484 1.00 0.00 C ATOM 595 CD GLN A 39 -2.473 -11.625 11.994 1.00 0.00 C ATOM 596 OE1 GLN A 39 -2.792 -12.737 11.573 1.00 0.00 O ATOM 597 NE2 GLN A 39 -3.185 -10.973 12.906 1.00 0.00 N ATOM 0 H GLN A 39 -0.331 -10.137 8.552 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.894 -10.887 9.485 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.618 -9.166 10.432 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.162 -9.017 11.247 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.646 -11.625 10.881 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.604 -10.640 12.331 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.883 -10.053 13.226 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.034 -11.392 13.286 1.00 0.00 H new ATOM 606 N LEU A 40 -2.542 -7.706 8.625 1.00 0.00 N ATOM 607 CA LEU A 40 -3.281 -6.512 8.231 1.00 0.00 C ATOM 608 C LEU A 40 -4.324 -6.844 7.169 1.00 0.00 C ATOM 609 O LEU A 40 -5.485 -6.452 7.281 1.00 0.00 O ATOM 610 CB LEU A 40 -2.321 -5.445 7.703 1.00 0.00 C ATOM 611 CG LEU A 40 -2.942 -4.087 7.374 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.912 -3.178 8.593 1.00 0.00 C ATOM 613 CD2 LEU A 40 -2.217 -3.438 6.205 1.00 0.00 C ATOM 0 H LEU A 40 -1.528 -7.592 8.627 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.795 -6.126 9.111 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.536 -5.293 8.443 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.841 -5.830 6.803 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.982 -4.244 7.088 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.358 -2.216 8.341 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.477 -3.638 9.404 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.880 -3.028 8.909 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.673 -2.473 5.985 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.168 -3.294 6.462 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.290 -4.082 5.329 1.00 0.00 H new ATOM 625 N ALA A 41 -3.903 -7.572 6.139 1.00 0.00 N ATOM 626 CA ALA A 41 -4.801 -7.960 5.059 1.00 0.00 C ATOM 627 C ALA A 41 -6.110 -8.519 5.608 1.00 0.00 C ATOM 628 O ALA A 41 -7.175 -7.933 5.414 1.00 0.00 O ATOM 629 CB ALA A 41 -4.128 -8.981 4.154 1.00 0.00 C ATOM 0 H ALA A 41 -2.945 -7.905 6.031 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.033 -7.070 4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.810 -9.262 3.352 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.224 -8.548 3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.867 -9.866 4.735 1.00 0.00 H new ATOM 635 N ARG A 42 -6.022 -9.654 6.293 1.00 0.00 N ATOM 636 CA ARG A 42 -7.200 -10.292 6.868 1.00 0.00 C ATOM 637 C ARG A 42 -7.968 -9.317 7.756 1.00 0.00 C ATOM 638 O ARG A 42 -9.198 -9.345 7.809 1.00 0.00 O ATOM 639 CB ARG A 42 -6.794 -11.525 7.679 1.00 0.00 C ATOM 640 CG ARG A 42 -6.528 -12.754 6.826 1.00 0.00 C ATOM 641 CD ARG A 42 -6.772 -14.037 7.606 1.00 0.00 C ATOM 642 NE ARG A 42 -6.172 -15.197 6.953 1.00 0.00 N ATOM 643 CZ ARG A 42 -6.468 -16.453 7.269 1.00 0.00 C ATOM 644 NH1 ARG A 42 -7.353 -16.709 8.223 1.00 0.00 N ATOM 645 NH2 ARG A 42 -5.880 -17.456 6.629 1.00 0.00 N ATOM 0 H ARG A 42 -5.148 -10.151 6.463 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.850 -10.601 6.050 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.898 -11.292 8.255 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.583 -11.754 8.395 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.171 -12.734 5.946 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.498 -12.734 6.469 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.362 -13.934 8.611 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -7.845 -14.197 7.715 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.488 -15.034 6.214 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -7.808 -15.941 8.716 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.579 -17.674 8.464 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.200 -17.263 5.894 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -6.108 -18.420 6.873 1.00 0.00 H new ATOM 659 N LYS A 43 -7.235 -8.455 8.452 1.00 0.00 N ATOM 660 CA LYS A 43 -7.845 -7.470 9.336 1.00 0.00 C ATOM 661 C LYS A 43 -8.684 -6.472 8.544 1.00 0.00 C ATOM 662 O LYS A 43 -9.764 -6.071 8.977 1.00 0.00 O ATOM 663 CB LYS A 43 -6.767 -6.729 10.130 1.00 0.00 C ATOM 664 CG LYS A 43 -7.282 -5.496 10.852 1.00 0.00 C ATOM 665 CD LYS A 43 -8.271 -5.863 11.946 1.00 0.00 C ATOM 666 CE LYS A 43 -8.378 -4.764 12.992 1.00 0.00 C ATOM 667 NZ LYS A 43 -9.599 -4.913 13.830 1.00 0.00 N ATOM 0 H LYS A 43 -6.216 -8.419 8.421 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.500 -7.998 10.029 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.332 -7.412 10.860 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.966 -6.434 9.452 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.444 -4.951 11.286 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.761 -4.828 10.136 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.251 -6.044 11.506 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.959 -6.792 12.423 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.495 -4.783 13.631 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.393 -3.793 12.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.635 -4.145 14.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.443 -4.869 13.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.573 -5.829 14.322 1.00 0.00 H new ATOM 681 N VAL A 44 -8.179 -6.076 7.379 1.00 0.00 N ATOM 682 CA VAL A 44 -8.883 -5.127 6.525 1.00 0.00 C ATOM 683 C VAL A 44 -9.690 -5.848 5.451 1.00 0.00 C ATOM 684 O VAL A 44 -10.267 -5.217 4.564 1.00 0.00 O ATOM 685 CB VAL A 44 -7.904 -4.150 5.847 1.00 0.00 C ATOM 686 CG1 VAL A 44 -7.151 -3.338 6.889 1.00 0.00 C ATOM 687 CG2 VAL A 44 -6.938 -4.904 4.946 1.00 0.00 C ATOM 0 H VAL A 44 -7.286 -6.398 7.006 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.560 -4.564 7.167 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.478 -3.459 5.229 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.464 -2.654 6.391 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.861 -2.768 7.488 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.587 -4.010 7.536 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.254 -4.198 4.475 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.369 -5.619 5.540 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.498 -5.435 4.176 1.00 0.00 H new ATOM 697 N HIS A 45 -9.728 -7.174 5.537 1.00 0.00 N ATOM 698 CA HIS A 45 -10.466 -7.982 4.573 1.00 0.00 C ATOM 699 C HIS A 45 -9.928 -7.769 3.161 1.00 0.00 C ATOM 700 O HIS A 45 -10.694 -7.572 2.217 1.00 0.00 O ATOM 701 CB HIS A 45 -11.955 -7.638 4.622 1.00 0.00 C ATOM 702 CG HIS A 45 -12.661 -8.204 5.815 1.00 0.00 C ATOM 703 ND1 HIS A 45 -12.874 -9.555 5.993 1.00 0.00 N ATOM 704 CD2 HIS A 45 -13.205 -7.594 6.894 1.00 0.00 C ATOM 705 CE1 HIS A 45 -13.518 -9.751 7.130 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.730 -8.577 7.696 1.00 0.00 N ATOM 0 H HIS A 45 -9.256 -7.712 6.264 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.334 -9.031 4.838 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.069 -6.554 4.623 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.435 -8.008 3.716 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -13.223 -6.532 7.088 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -13.820 -10.708 7.529 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -14.207 -8.425 8.585 1.00 0.00 H new ATOM 715 N LEU A 46 -8.608 -7.808 3.024 1.00 0.00 N ATOM 716 CA LEU A 46 -7.967 -7.619 1.727 1.00 0.00 C ATOM 717 C LEU A 46 -6.891 -8.675 1.492 1.00 0.00 C ATOM 718 O LEU A 46 -6.629 -9.511 2.356 1.00 0.00 O ATOM 719 CB LEU A 46 -7.353 -6.221 1.639 1.00 0.00 C ATOM 720 CG LEU A 46 -8.330 -5.050 1.759 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.576 -3.732 1.843 1.00 0.00 C ATOM 722 CD2 LEU A 46 -9.297 -5.040 0.585 1.00 0.00 C ATOM 0 H LEU A 46 -7.960 -7.969 3.795 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.728 -7.724 0.954 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.604 -6.125 2.425 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.829 -6.135 0.687 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.905 -5.174 2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.287 -2.911 1.928 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.925 -3.740 2.717 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.974 -3.599 0.944 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.985 -4.200 0.687 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.738 -4.941 -0.346 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.862 -5.972 0.571 1.00 0.00 H new ATOM 734 N ARG A 47 -6.271 -8.628 0.318 1.00 0.00 N ATOM 735 CA ARG A 47 -5.223 -9.580 -0.031 1.00 0.00 C ATOM 736 C ARG A 47 -3.841 -8.974 0.198 1.00 0.00 C ATOM 737 O ARG A 47 -3.639 -7.775 0.010 1.00 0.00 O ATOM 738 CB ARG A 47 -5.365 -10.015 -1.490 1.00 0.00 C ATOM 739 CG ARG A 47 -6.316 -11.185 -1.687 1.00 0.00 C ATOM 740 CD ARG A 47 -6.070 -11.886 -3.014 1.00 0.00 C ATOM 741 NE ARG A 47 -6.801 -11.256 -4.110 1.00 0.00 N ATOM 742 CZ ARG A 47 -8.086 -11.480 -4.360 1.00 0.00 C ATOM 743 NH1 ARG A 47 -8.778 -12.313 -3.596 1.00 0.00 N ATOM 744 NH2 ARG A 47 -8.681 -10.869 -5.377 1.00 0.00 N ATOM 0 H ARG A 47 -6.476 -7.941 -0.408 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.330 -10.453 0.613 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.717 -9.169 -2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.383 -10.287 -1.876 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -6.193 -11.896 -0.870 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.345 -10.829 -1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.003 -11.876 -3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.369 -12.931 -2.933 1.00 0.00 H new ATOM 0 HE ARG A 47 -6.297 -10.609 -4.716 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -8.324 -12.784 -2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -9.765 -12.483 -3.790 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.151 -10.227 -5.967 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -9.668 -11.041 -5.569 1.00 0.00 H new ATOM 758 N GLU A 48 -2.893 -9.813 0.606 1.00 0.00 N ATOM 759 CA GLU A 48 -1.531 -9.360 0.861 1.00 0.00 C ATOM 760 C GLU A 48 -0.986 -8.575 -0.329 1.00 0.00 C ATOM 761 O GLU A 48 -0.439 -7.485 -0.168 1.00 0.00 O ATOM 762 CB GLU A 48 -0.620 -10.553 1.160 1.00 0.00 C ATOM 763 CG GLU A 48 -0.967 -11.275 2.451 1.00 0.00 C ATOM 764 CD GLU A 48 -2.038 -12.331 2.258 1.00 0.00 C ATOM 765 OE1 GLU A 48 -2.031 -12.999 1.204 1.00 0.00 O ATOM 766 OE2 GLU A 48 -2.884 -12.490 3.164 1.00 0.00 O ATOM 0 H GLU A 48 -3.044 -10.809 0.767 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.552 -8.701 1.729 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.677 -11.259 0.332 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.412 -10.207 1.213 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.069 -11.743 2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.307 -10.549 3.189 1.00 0.00 H new ATOM 773 N GLU A 49 -1.140 -9.139 -1.523 1.00 0.00 N ATOM 774 CA GLU A 49 -0.663 -8.493 -2.739 1.00 0.00 C ATOM 775 C GLU A 49 -1.231 -7.083 -2.866 1.00 0.00 C ATOM 776 O GLU A 49 -0.503 -6.130 -3.146 1.00 0.00 O ATOM 777 CB GLU A 49 -1.046 -9.322 -3.968 1.00 0.00 C ATOM 778 CG GLU A 49 -2.545 -9.518 -4.125 1.00 0.00 C ATOM 779 CD GLU A 49 -2.889 -10.764 -4.918 1.00 0.00 C ATOM 780 OE1 GLU A 49 -2.815 -11.871 -4.344 1.00 0.00 O ATOM 781 OE2 GLU A 49 -3.233 -10.633 -6.111 1.00 0.00 O ATOM 0 H GLU A 49 -1.591 -10.041 -1.673 1.00 0.00 H new ATOM 0 HA GLU A 49 0.423 -8.424 -2.680 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.656 -8.834 -4.861 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.565 -10.298 -3.902 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.005 -9.581 -3.139 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.972 -8.646 -4.621 1.00 0.00 H new ATOM 788 N LYS A 50 -2.538 -6.957 -2.658 1.00 0.00 N ATOM 789 CA LYS A 50 -3.206 -5.665 -2.747 1.00 0.00 C ATOM 790 C LYS A 50 -2.576 -4.658 -1.790 1.00 0.00 C ATOM 791 O LYS A 50 -2.287 -3.523 -2.168 1.00 0.00 O ATOM 792 CB LYS A 50 -4.697 -5.816 -2.436 1.00 0.00 C ATOM 793 CG LYS A 50 -5.475 -6.538 -3.523 1.00 0.00 C ATOM 794 CD LYS A 50 -5.898 -5.589 -4.631 1.00 0.00 C ATOM 795 CE LYS A 50 -6.265 -6.342 -5.900 1.00 0.00 C ATOM 796 NZ LYS A 50 -7.593 -7.006 -5.787 1.00 0.00 N ATOM 0 H LYS A 50 -3.155 -7.735 -2.426 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.089 -5.294 -3.765 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.811 -6.359 -1.498 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.130 -4.827 -2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.862 -7.336 -3.941 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.357 -7.008 -3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.751 -4.997 -4.299 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.088 -4.891 -4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.275 -5.650 -6.742 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.502 -7.091 -6.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.806 -7.508 -6.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.576 -7.685 -4.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.326 -6.289 -5.611 1.00 0.00 H new ATOM 810 N VAL A 51 -2.364 -5.083 -0.548 1.00 0.00 N ATOM 811 CA VAL A 51 -1.765 -4.220 0.463 1.00 0.00 C ATOM 812 C VAL A 51 -0.472 -3.593 -0.046 1.00 0.00 C ATOM 813 O VAL A 51 -0.264 -2.387 0.080 1.00 0.00 O ATOM 814 CB VAL A 51 -1.471 -4.996 1.761 1.00 0.00 C ATOM 815 CG1 VAL A 51 -0.793 -4.093 2.781 1.00 0.00 C ATOM 816 CG2 VAL A 51 -2.751 -5.589 2.328 1.00 0.00 C ATOM 0 H VAL A 51 -2.598 -6.019 -0.218 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.488 -3.432 0.676 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.791 -5.815 1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.593 -4.658 3.691 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.146 -3.722 2.371 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.446 -3.251 3.013 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.525 -6.134 3.245 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.457 -4.788 2.547 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.190 -6.271 1.600 1.00 0.00 H new ATOM 826 N GLU A 52 0.395 -4.421 -0.621 1.00 0.00 N ATOM 827 CA GLU A 52 1.669 -3.947 -1.149 1.00 0.00 C ATOM 828 C GLU A 52 1.451 -2.905 -2.243 1.00 0.00 C ATOM 829 O GLU A 52 2.129 -1.878 -2.282 1.00 0.00 O ATOM 830 CB GLU A 52 2.485 -5.118 -1.700 1.00 0.00 C ATOM 831 CG GLU A 52 3.725 -4.688 -2.466 1.00 0.00 C ATOM 832 CD GLU A 52 4.203 -5.745 -3.443 1.00 0.00 C ATOM 833 OE1 GLU A 52 3.434 -6.092 -4.364 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.344 -6.226 -3.286 1.00 0.00 O ATOM 0 H GLU A 52 0.238 -5.423 -0.733 1.00 0.00 H new ATOM 0 HA GLU A 52 2.221 -3.481 -0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.784 -5.762 -0.873 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.851 -5.715 -2.356 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.511 -3.767 -3.009 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.524 -4.463 -1.760 1.00 0.00 H new ATOM 841 N VAL A 53 0.500 -3.178 -3.130 1.00 0.00 N ATOM 842 CA VAL A 53 0.191 -2.266 -4.225 1.00 0.00 C ATOM 843 C VAL A 53 -0.012 -0.844 -3.714 1.00 0.00 C ATOM 844 O VAL A 53 0.630 0.094 -4.187 1.00 0.00 O ATOM 845 CB VAL A 53 -1.071 -2.711 -4.988 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.451 -1.679 -6.039 1.00 0.00 C ATOM 847 CG2 VAL A 53 -0.856 -4.076 -5.622 1.00 0.00 C ATOM 0 H VAL A 53 -0.070 -4.024 -3.112 1.00 0.00 H new ATOM 0 HA VAL A 53 1.043 -2.287 -4.905 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.894 -2.791 -4.278 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.345 -2.010 -6.568 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.649 -0.723 -5.555 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.632 -1.563 -6.748 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.758 -4.375 -6.157 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.020 -4.026 -6.320 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.636 -4.808 -4.845 1.00 0.00 H new ATOM 857 N TRP A 54 -0.909 -0.691 -2.746 1.00 0.00 N ATOM 858 CA TRP A 54 -1.196 0.618 -2.170 1.00 0.00 C ATOM 859 C TRP A 54 0.083 1.293 -1.688 1.00 0.00 C ATOM 860 O TRP A 54 0.420 2.392 -2.129 1.00 0.00 O ATOM 861 CB TRP A 54 -2.184 0.481 -1.011 1.00 0.00 C ATOM 862 CG TRP A 54 -2.653 1.799 -0.472 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.703 2.544 -0.927 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.086 2.527 0.623 1.00 0.00 C ATOM 865 NE1 TRP A 54 -3.823 3.692 -0.181 1.00 0.00 N ATOM 866 CE2 TRP A 54 -2.844 3.705 0.776 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.014 2.299 1.489 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.560 4.649 1.760 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.734 3.237 2.464 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.505 4.400 2.594 1.00 0.00 C ATOM 0 H TRP A 54 -1.450 -1.457 -2.344 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.641 1.240 -2.946 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -3.047 -0.095 -1.345 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.714 -0.086 -0.207 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.345 2.271 -1.752 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.527 4.417 -0.318 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.415 1.405 1.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.152 5.546 1.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.094 3.071 3.138 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.261 5.113 3.368 1.00 0.00 H new ATOM 881 N PHE A 55 0.791 0.629 -0.781 1.00 0.00 N ATOM 882 CA PHE A 55 2.034 1.167 -0.238 1.00 0.00 C ATOM 883 C PHE A 55 2.879 1.800 -1.339 1.00 0.00 C ATOM 884 O PHE A 55 3.450 2.876 -1.158 1.00 0.00 O ATOM 885 CB PHE A 55 2.830 0.062 0.461 1.00 0.00 C ATOM 886 CG PHE A 55 2.461 -0.121 1.905 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.196 -0.563 2.260 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.378 0.149 2.908 1.00 0.00 C ATOM 889 CE1 PHE A 55 0.854 -0.733 3.588 1.00 0.00 C ATOM 890 CE2 PHE A 55 3.041 -0.019 4.237 1.00 0.00 C ATOM 891 CZ PHE A 55 1.777 -0.459 4.578 1.00 0.00 C ATOM 0 H PHE A 55 0.526 -0.282 -0.406 1.00 0.00 H new ATOM 0 HA PHE A 55 1.780 1.938 0.489 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.673 -0.878 -0.068 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.893 0.292 0.392 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.470 -0.777 1.490 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.368 0.495 2.648 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.134 -1.080 3.851 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.766 0.194 5.009 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.511 -0.589 5.617 1.00 0.00 H new ATOM 901 N LYS A 56 2.955 1.124 -2.481 1.00 0.00 N ATOM 902 CA LYS A 56 3.729 1.619 -3.613 1.00 0.00 C ATOM 903 C LYS A 56 3.082 2.864 -4.212 1.00 0.00 C ATOM 904 O LYS A 56 3.751 3.868 -4.452 1.00 0.00 O ATOM 905 CB LYS A 56 3.858 0.533 -4.683 1.00 0.00 C ATOM 906 CG LYS A 56 4.756 -0.621 -4.273 1.00 0.00 C ATOM 907 CD LYS A 56 4.326 -1.923 -4.928 1.00 0.00 C ATOM 908 CE LYS A 56 4.897 -2.056 -6.331 1.00 0.00 C ATOM 909 NZ LYS A 56 4.124 -1.258 -7.323 1.00 0.00 N ATOM 0 H LYS A 56 2.490 0.232 -2.647 1.00 0.00 H new ATOM 0 HA LYS A 56 4.723 1.885 -3.253 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.866 0.145 -4.917 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.249 0.980 -5.597 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.786 -0.397 -4.549 1.00 0.00 H new ATOM 0 HG3 LYS A 56 4.733 -0.733 -3.189 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.656 -2.764 -4.319 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.238 -1.968 -4.971 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.937 -1.728 -6.332 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.893 -3.105 -6.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.228 -1.682 -8.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 3.119 -1.251 -7.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.484 -0.283 -7.340 1.00 0.00 H new ATOM 923 N ASN A 57 1.777 2.790 -4.450 1.00 0.00 N ATOM 924 CA ASN A 57 1.040 3.912 -5.021 1.00 0.00 C ATOM 925 C ASN A 57 1.172 5.153 -4.143 1.00 0.00 C ATOM 926 O ASN A 57 1.231 6.276 -4.643 1.00 0.00 O ATOM 927 CB ASN A 57 -0.437 3.547 -5.188 1.00 0.00 C ATOM 928 CG ASN A 57 -0.643 2.412 -6.173 1.00 0.00 C ATOM 929 OD1 ASN A 57 0.259 2.064 -6.934 1.00 0.00 O ATOM 930 ND2 ASN A 57 -1.837 1.829 -6.162 1.00 0.00 N ATOM 0 H ASN A 57 1.208 1.966 -4.257 1.00 0.00 H new ATOM 0 HA ASN A 57 1.466 4.134 -6.000 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.851 3.264 -4.220 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.989 4.424 -5.527 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.035 1.060 -6.802 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.556 2.151 -5.513 1.00 0.00 H new ATOM 937 N ARG A 58 1.217 4.941 -2.831 1.00 0.00 N ATOM 938 CA ARG A 58 1.341 6.041 -1.883 1.00 0.00 C ATOM 939 C ARG A 58 2.781 6.543 -1.818 1.00 0.00 C ATOM 940 O ARG A 58 3.028 7.748 -1.784 1.00 0.00 O ATOM 941 CB ARG A 58 0.880 5.600 -0.493 1.00 0.00 C ATOM 942 CG ARG A 58 1.409 6.476 0.631 1.00 0.00 C ATOM 943 CD ARG A 58 0.912 7.907 0.502 1.00 0.00 C ATOM 944 NE ARG A 58 1.204 8.697 1.696 1.00 0.00 N ATOM 945 CZ ARG A 58 1.207 10.025 1.715 1.00 0.00 C ATOM 946 NH1 ARG A 58 0.935 10.708 0.612 1.00 0.00 N ATOM 947 NH2 ARG A 58 1.483 10.673 2.840 1.00 0.00 N ATOM 0 H ARG A 58 1.169 4.017 -2.401 1.00 0.00 H new ATOM 0 HA ARG A 58 0.705 6.857 -2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.210 5.604 -0.463 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.200 4.572 -0.322 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.096 6.066 1.591 1.00 0.00 H new ATOM 0 HG3 ARG A 58 2.499 6.466 0.620 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.377 8.376 -0.365 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.163 7.903 0.324 1.00 0.00 H new ATOM 0 HE ARG A 58 1.417 8.202 2.562 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.723 10.214 -0.255 1.00 0.00 H new ATOM 0 HH12 ARG A 58 0.938 11.728 0.630 1.00 0.00 H new ATOM 0 HH21 ARG A 58 1.693 10.151 3.691 1.00 0.00 H new ATOM 0 HH22 ARG A 58 1.485 11.693 2.854 1.00 0.00 H new