USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=6 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= -0.478 USER MOD Single : A 18 GLN : amide:sc= -0.489 K(o=-0.49,f=-8!) USER MOD Single : A 24 ASN : amide:sc= -1.55 K(o=-1.6,f=-2.6!) USER MOD Single : A 27 GLN : amide:sc= -0.0533 X(o=-0.053,f=-0.32) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 173:sc=-0.000768 (180deg=-0.0717) 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 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= -0.465 X(o=-0.47,f=-0.0064) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -152:sc= -0.0115 (180deg=-0.609) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -11.581 1.410 -1.537 1.00 0.00 N ATOM 190 CA PHE A 14 -11.342 0.947 -0.175 1.00 0.00 C ATOM 191 C PHE A 14 -12.159 1.758 0.827 1.00 0.00 C ATOM 192 O PHE A 14 -12.501 2.914 0.576 1.00 0.00 O ATOM 193 CB PHE A 14 -9.853 1.045 0.166 1.00 0.00 C ATOM 194 CG PHE A 14 -8.957 0.456 -0.886 1.00 0.00 C ATOM 195 CD1 PHE A 14 -9.115 -0.859 -1.293 1.00 0.00 C ATOM 196 CD2 PHE A 14 -7.956 1.218 -1.468 1.00 0.00 C ATOM 197 CE1 PHE A 14 -8.293 -1.404 -2.261 1.00 0.00 C ATOM 198 CE2 PHE A 14 -7.131 0.678 -2.436 1.00 0.00 C ATOM 199 CZ PHE A 14 -7.299 -0.634 -2.832 1.00 0.00 C ATOM 0 HA PHE A 14 -11.654 -0.095 -0.113 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -9.590 2.093 0.311 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.671 0.537 1.113 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.890 -1.466 -0.848 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.819 2.245 -1.162 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -8.428 -2.430 -2.570 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.355 1.282 -2.883 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.654 -1.058 -3.587 1.00 0.00 H new ATOM 209 N THR A 15 -12.469 1.143 1.964 1.00 0.00 N ATOM 210 CA THR A 15 -13.248 1.805 3.003 1.00 0.00 C ATOM 211 C THR A 15 -12.340 2.513 4.002 1.00 0.00 C ATOM 212 O THR A 15 -11.133 2.271 4.039 1.00 0.00 O ATOM 213 CB THR A 15 -14.142 0.804 3.759 1.00 0.00 C ATOM 214 OG1 THR A 15 -13.334 -0.192 4.395 1.00 0.00 O ATOM 215 CG2 THR A 15 -15.127 0.136 2.811 1.00 0.00 C ATOM 0 H THR A 15 -12.192 0.187 2.189 1.00 0.00 H new ATOM 0 HA THR A 15 -13.880 2.540 2.505 1.00 0.00 H new ATOM 0 HB THR A 15 -14.704 1.352 4.515 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.910 -0.823 4.875 1.00 0.00 H new ATOM 0 HG21 THR A 15 -15.748 -0.567 3.367 1.00 0.00 H new ATOM 0 HG22 THR A 15 -15.760 0.894 2.351 1.00 0.00 H new ATOM 0 HG23 THR A 15 -14.579 -0.399 2.035 1.00 0.00 H new ATOM 223 N ASP A 16 -12.928 3.387 4.812 1.00 0.00 N ATOM 224 CA ASP A 16 -12.172 4.130 5.814 1.00 0.00 C ATOM 225 C ASP A 16 -11.299 3.191 6.641 1.00 0.00 C ATOM 226 O ASP A 16 -10.123 3.467 6.875 1.00 0.00 O ATOM 227 CB ASP A 16 -13.121 4.904 6.729 1.00 0.00 C ATOM 228 CG ASP A 16 -13.531 6.240 6.142 1.00 0.00 C ATOM 229 OD1 ASP A 16 -12.634 7.034 5.789 1.00 0.00 O ATOM 230 OD2 ASP A 16 -14.749 6.491 6.034 1.00 0.00 O ATOM 0 H ASP A 16 -13.926 3.598 4.794 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.524 4.837 5.296 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -14.012 4.304 6.915 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -12.639 5.067 7.693 1.00 0.00 H new ATOM 235 N GLU A 17 -11.885 2.082 7.083 1.00 0.00 N ATOM 236 CA GLU A 17 -11.160 1.105 7.886 1.00 0.00 C ATOM 237 C GLU A 17 -9.978 0.531 7.110 1.00 0.00 C ATOM 238 O GLU A 17 -8.859 0.470 7.620 1.00 0.00 O ATOM 239 CB GLU A 17 -12.095 -0.025 8.321 1.00 0.00 C ATOM 240 CG GLU A 17 -11.531 -0.887 9.438 1.00 0.00 C ATOM 241 CD GLU A 17 -12.614 -1.574 10.248 1.00 0.00 C ATOM 242 OE1 GLU A 17 -13.161 -0.935 11.171 1.00 0.00 O ATOM 243 OE2 GLU A 17 -12.914 -2.751 9.958 1.00 0.00 O ATOM 0 H GLU A 17 -12.858 1.839 6.899 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.778 1.613 8.772 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -13.042 0.404 8.648 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.312 -0.657 7.460 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.868 -1.640 9.012 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.925 -0.268 10.100 1.00 0.00 H new ATOM 250 N GLN A 18 -10.235 0.113 5.875 1.00 0.00 N ATOM 251 CA GLN A 18 -9.193 -0.457 5.029 1.00 0.00 C ATOM 252 C GLN A 18 -8.051 0.534 4.831 1.00 0.00 C ATOM 253 O GLN A 18 -6.881 0.192 5.008 1.00 0.00 O ATOM 254 CB GLN A 18 -9.773 -0.863 3.673 1.00 0.00 C ATOM 255 CG GLN A 18 -10.769 -2.009 3.755 1.00 0.00 C ATOM 256 CD GLN A 18 -11.349 -2.375 2.404 1.00 0.00 C ATOM 257 OE1 GLN A 18 -11.576 -1.510 1.557 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.593 -3.664 2.193 1.00 0.00 N ATOM 0 H GLN A 18 -11.156 0.158 5.438 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.799 -1.343 5.527 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.262 0.001 3.223 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.957 -1.149 3.009 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.278 -2.882 4.184 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -11.578 -1.734 4.431 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.390 -4.348 2.922 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.983 -3.970 1.302 1.00 0.00 H new ATOM 267 N LEU A 19 -8.397 1.762 4.463 1.00 0.00 N ATOM 268 CA LEU A 19 -7.400 2.804 4.241 1.00 0.00 C ATOM 269 C LEU A 19 -6.676 3.150 5.538 1.00 0.00 C ATOM 270 O LEU A 19 -5.462 3.351 5.547 1.00 0.00 O ATOM 271 CB LEU A 19 -8.062 4.056 3.663 1.00 0.00 C ATOM 272 CG LEU A 19 -8.377 4.019 2.167 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.193 5.237 1.763 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.094 3.940 1.353 1.00 0.00 C ATOM 0 H LEU A 19 -9.360 2.061 4.312 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.668 2.426 3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.991 4.235 4.205 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.411 4.909 3.856 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.969 3.127 1.962 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.408 5.193 0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.129 5.249 2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.628 6.143 1.983 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.338 3.915 0.291 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.476 4.813 1.563 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.548 3.036 1.622 1.00 0.00 H new ATOM 286 N GLU A 20 -7.429 3.217 6.631 1.00 0.00 N ATOM 287 CA GLU A 20 -6.858 3.537 7.933 1.00 0.00 C ATOM 288 C GLU A 20 -5.665 2.637 8.241 1.00 0.00 C ATOM 289 O GLU A 20 -4.577 3.117 8.556 1.00 0.00 O ATOM 290 CB GLU A 20 -7.916 3.392 9.029 1.00 0.00 C ATOM 291 CG GLU A 20 -7.420 3.785 10.410 1.00 0.00 C ATOM 292 CD GLU A 20 -8.537 3.854 11.434 1.00 0.00 C ATOM 293 OE1 GLU A 20 -9.192 4.913 11.527 1.00 0.00 O ATOM 294 OE2 GLU A 20 -8.755 2.848 12.141 1.00 0.00 O ATOM 0 H GLU A 20 -8.436 3.054 6.640 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.513 4.571 7.905 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.778 4.008 8.773 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.259 2.358 9.056 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.672 3.065 10.742 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.925 4.754 10.352 1.00 0.00 H new ATOM 301 N ALA A 21 -5.879 1.329 8.147 1.00 0.00 N ATOM 302 CA ALA A 21 -4.823 0.360 8.414 1.00 0.00 C ATOM 303 C ALA A 21 -3.618 0.599 7.509 1.00 0.00 C ATOM 304 O ALA A 21 -2.489 0.729 7.983 1.00 0.00 O ATOM 305 CB ALA A 21 -5.347 -1.056 8.234 1.00 0.00 C ATOM 0 H ALA A 21 -6.775 0.916 7.888 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.500 0.487 9.447 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.547 -1.768 8.437 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.171 -1.230 8.926 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.698 -1.187 7.210 1.00 0.00 H new ATOM 311 N LEU A 22 -3.866 0.656 6.205 1.00 0.00 N ATOM 312 CA LEU A 22 -2.801 0.879 5.233 1.00 0.00 C ATOM 313 C LEU A 22 -1.998 2.129 5.582 1.00 0.00 C ATOM 314 O LEU A 22 -0.769 2.121 5.535 1.00 0.00 O ATOM 315 CB LEU A 22 -3.387 1.012 3.827 1.00 0.00 C ATOM 316 CG LEU A 22 -4.241 -0.161 3.342 1.00 0.00 C ATOM 317 CD1 LEU A 22 -5.166 0.281 2.219 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.356 -1.312 2.886 1.00 0.00 C ATOM 0 H LEU A 22 -4.795 0.551 5.796 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.131 0.020 5.261 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.994 1.916 3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.566 1.152 3.124 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.854 -0.508 4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.766 -0.566 1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.824 1.072 2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.573 0.655 1.385 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.980 -2.138 2.544 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.717 -0.978 2.069 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.736 -1.646 3.718 1.00 0.00 H new ATOM 330 N GLU A 23 -2.703 3.200 5.933 1.00 0.00 N ATOM 331 CA GLU A 23 -2.055 4.456 6.291 1.00 0.00 C ATOM 332 C GLU A 23 -1.384 4.352 7.658 1.00 0.00 C ATOM 333 O GLU A 23 -0.409 5.048 7.936 1.00 0.00 O ATOM 334 CB GLU A 23 -3.074 5.598 6.297 1.00 0.00 C ATOM 335 CG GLU A 23 -3.213 6.296 4.954 1.00 0.00 C ATOM 336 CD GLU A 23 -3.925 7.630 5.062 1.00 0.00 C ATOM 337 OE1 GLU A 23 -5.023 7.672 5.656 1.00 0.00 O ATOM 338 OE2 GLU A 23 -3.385 8.634 4.551 1.00 0.00 O ATOM 0 H GLU A 23 -3.722 3.223 5.977 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.289 4.666 5.544 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.046 5.205 6.595 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.782 6.331 7.049 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.223 6.450 4.525 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.761 5.650 4.268 1.00 0.00 H new ATOM 345 N ASN A 24 -1.916 3.478 8.507 1.00 0.00 N ATOM 346 CA ASN A 24 -1.370 3.284 9.845 1.00 0.00 C ATOM 347 C ASN A 24 -0.098 2.443 9.796 1.00 0.00 C ATOM 348 O ASN A 24 0.755 2.535 10.681 1.00 0.00 O ATOM 349 CB ASN A 24 -2.405 2.610 10.748 1.00 0.00 C ATOM 350 CG ASN A 24 -3.425 3.592 11.291 1.00 0.00 C ATOM 351 OD1 ASN A 24 -3.190 4.800 11.311 1.00 0.00 O ATOM 352 ND2 ASN A 24 -4.566 3.076 11.734 1.00 0.00 N ATOM 0 H ASN A 24 -2.724 2.894 8.292 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.122 4.263 10.255 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.919 1.829 10.187 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.896 2.123 11.579 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.290 3.688 12.110 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.718 2.068 11.698 1.00 0.00 H new ATOM 359 N LEU A 25 0.024 1.624 8.757 1.00 0.00 N ATOM 360 CA LEU A 25 1.193 0.767 8.592 1.00 0.00 C ATOM 361 C LEU A 25 2.274 1.472 7.779 1.00 0.00 C ATOM 362 O LEU A 25 3.459 1.399 8.107 1.00 0.00 O ATOM 363 CB LEU A 25 0.797 -0.543 7.908 1.00 0.00 C ATOM 364 CG LEU A 25 1.949 -1.461 7.499 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.684 -1.975 8.727 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.433 -2.621 6.660 1.00 0.00 C ATOM 0 H LEU A 25 -0.672 1.535 8.017 1.00 0.00 H new ATOM 0 HA LEU A 25 1.594 0.546 9.581 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.139 -1.096 8.579 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.216 -0.303 7.017 1.00 0.00 H new ATOM 0 HG LEU A 25 2.651 -0.885 6.896 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.501 -2.627 8.416 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.086 -1.132 9.289 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.993 -2.535 9.357 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.266 -3.265 6.377 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.711 -3.196 7.239 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.952 -2.234 5.761 1.00 0.00 H new ATOM 378 N PHE A 26 1.859 2.155 6.718 1.00 0.00 N ATOM 379 CA PHE A 26 2.791 2.874 5.858 1.00 0.00 C ATOM 380 C PHE A 26 3.372 4.087 6.580 1.00 0.00 C ATOM 381 O PHE A 26 4.459 4.558 6.246 1.00 0.00 O ATOM 382 CB PHE A 26 2.093 3.319 4.571 1.00 0.00 C ATOM 383 CG PHE A 26 2.953 4.177 3.688 1.00 0.00 C ATOM 384 CD1 PHE A 26 4.167 3.707 3.214 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.547 5.453 3.331 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.961 4.495 2.402 1.00 0.00 C ATOM 387 CE2 PHE A 26 3.336 6.245 2.518 1.00 0.00 C ATOM 388 CZ PHE A 26 4.544 5.765 2.052 1.00 0.00 C ATOM 0 H PHE A 26 0.882 2.226 6.433 1.00 0.00 H new ATOM 0 HA PHE A 26 3.607 2.198 5.605 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.780 2.436 4.013 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.189 3.870 4.830 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.497 2.714 3.482 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.603 5.833 3.692 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.907 4.118 2.041 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.008 7.238 2.248 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.162 6.381 1.415 1.00 0.00 H new ATOM 398 N GLN A 27 2.640 4.585 7.570 1.00 0.00 N ATOM 399 CA GLN A 27 3.081 5.743 8.339 1.00 0.00 C ATOM 400 C GLN A 27 4.150 5.348 9.353 1.00 0.00 C ATOM 401 O GLN A 27 5.210 5.968 9.424 1.00 0.00 O ATOM 402 CB GLN A 27 1.895 6.389 9.056 1.00 0.00 C ATOM 403 CG GLN A 27 1.069 7.302 8.164 1.00 0.00 C ATOM 404 CD GLN A 27 1.780 8.601 7.840 1.00 0.00 C ATOM 405 OE1 GLN A 27 2.319 9.264 8.727 1.00 0.00 O ATOM 406 NE2 GLN A 27 1.785 8.971 6.565 1.00 0.00 N ATOM 0 H GLN A 27 1.739 4.205 7.859 1.00 0.00 H new ATOM 0 HA GLN A 27 3.513 6.464 7.645 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.251 5.605 9.455 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.264 6.962 9.907 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.833 6.781 7.236 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.122 7.524 8.655 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.325 8.390 5.864 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.248 9.836 6.287 1.00 0.00 H new ATOM 415 N GLU A 28 3.862 4.312 10.136 1.00 0.00 N ATOM 416 CA GLU A 28 4.798 3.836 11.147 1.00 0.00 C ATOM 417 C GLU A 28 6.074 3.305 10.499 1.00 0.00 C ATOM 418 O GLU A 28 7.182 3.593 10.954 1.00 0.00 O ATOM 419 CB GLU A 28 4.151 2.742 11.998 1.00 0.00 C ATOM 420 CG GLU A 28 3.875 1.459 11.232 1.00 0.00 C ATOM 421 CD GLU A 28 2.983 0.502 12.000 1.00 0.00 C ATOM 422 OE1 GLU A 28 2.067 0.979 12.701 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.202 -0.723 11.900 1.00 0.00 O ATOM 0 H GLU A 28 2.989 3.787 10.089 1.00 0.00 H new ATOM 0 HA GLU A 28 5.060 4.677 11.789 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.802 2.518 12.843 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.214 3.119 12.409 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.405 1.703 10.279 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.820 0.966 11.004 1.00 0.00 H new ATOM 430 N THR A 29 5.910 2.526 9.434 1.00 0.00 N ATOM 431 CA THR A 29 7.047 1.953 8.725 1.00 0.00 C ATOM 432 C THR A 29 6.921 2.165 7.221 1.00 0.00 C ATOM 433 O THR A 29 5.835 2.040 6.655 1.00 0.00 O ATOM 434 CB THR A 29 7.184 0.445 9.009 1.00 0.00 C ATOM 435 OG1 THR A 29 8.279 -0.097 8.263 1.00 0.00 O ATOM 436 CG2 THR A 29 5.903 -0.292 8.647 1.00 0.00 C ATOM 0 H THR A 29 5.001 2.278 9.044 1.00 0.00 H new ATOM 0 HA THR A 29 7.937 2.467 9.088 1.00 0.00 H new ATOM 0 HB THR A 29 7.371 0.314 10.075 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.360 -1.055 8.451 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.023 -1.355 8.856 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.077 0.103 9.238 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.690 -0.152 7.587 1.00 0.00 H new ATOM 444 N LYS A 30 8.038 2.487 6.578 1.00 0.00 N ATOM 445 CA LYS A 30 8.053 2.716 5.138 1.00 0.00 C ATOM 446 C LYS A 30 7.864 1.408 4.377 1.00 0.00 C ATOM 447 O LYS A 30 7.226 1.377 3.325 1.00 0.00 O ATOM 448 CB LYS A 30 9.370 3.375 4.720 1.00 0.00 C ATOM 449 CG LYS A 30 9.346 4.891 4.808 1.00 0.00 C ATOM 450 CD LYS A 30 8.864 5.519 3.511 1.00 0.00 C ATOM 451 CE LYS A 30 8.718 7.027 3.641 1.00 0.00 C ATOM 452 NZ LYS A 30 10.022 7.689 3.920 1.00 0.00 N ATOM 0 H LYS A 30 8.945 2.595 7.031 1.00 0.00 H new ATOM 0 HA LYS A 30 7.226 3.382 4.892 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.173 2.995 5.352 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.604 3.082 3.696 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.694 5.198 5.626 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.345 5.258 5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.567 5.288 2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.906 5.083 3.229 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.295 7.431 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.016 7.256 4.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.902 8.721 3.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.357 7.412 4.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.720 7.397 3.206 1.00 0.00 H new ATOM 466 N TYR A 31 8.421 0.329 4.917 1.00 0.00 N ATOM 467 CA TYR A 31 8.313 -0.982 4.288 1.00 0.00 C ATOM 468 C TYR A 31 7.921 -2.046 5.309 1.00 0.00 C ATOM 469 O TYR A 31 8.741 -2.521 6.095 1.00 0.00 O ATOM 470 CB TYR A 31 9.637 -1.362 3.623 1.00 0.00 C ATOM 471 CG TYR A 31 10.210 -0.270 2.747 1.00 0.00 C ATOM 472 CD1 TYR A 31 9.745 -0.076 1.452 1.00 0.00 C ATOM 473 CD2 TYR A 31 11.216 0.566 3.214 1.00 0.00 C ATOM 474 CE1 TYR A 31 10.266 0.919 0.648 1.00 0.00 C ATOM 475 CE2 TYR A 31 11.742 1.565 2.417 1.00 0.00 C ATOM 476 CZ TYR A 31 11.263 1.737 1.135 1.00 0.00 C ATOM 477 OH TYR A 31 11.785 2.730 0.338 1.00 0.00 O ATOM 0 H TYR A 31 8.951 0.337 5.788 1.00 0.00 H new ATOM 0 HA TYR A 31 7.534 -0.929 3.528 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.363 -1.615 4.396 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.488 -2.258 3.021 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.963 -0.714 1.068 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.594 0.433 4.217 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.894 1.055 -0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 31 12.523 2.207 2.796 1.00 0.00 H new ATOM 0 HH TYR A 31 12.478 3.216 0.832 1.00 0.00 H new ATOM 487 N PRO A 32 6.636 -2.430 5.298 1.00 0.00 N ATOM 488 CA PRO A 32 6.104 -3.442 6.215 1.00 0.00 C ATOM 489 C PRO A 32 6.626 -4.840 5.902 1.00 0.00 C ATOM 490 O PRO A 32 7.143 -5.090 4.813 1.00 0.00 O ATOM 491 CB PRO A 32 4.593 -3.371 5.983 1.00 0.00 C ATOM 492 CG PRO A 32 4.446 -2.842 4.598 1.00 0.00 C ATOM 493 CD PRO A 32 5.603 -1.906 4.388 1.00 0.00 C ATOM 0 HA PRO A 32 6.400 -3.253 7.247 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.131 -4.353 6.083 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.111 -2.717 6.710 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.461 -3.651 3.868 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.496 -2.321 4.478 1.00 0.00 H new ATOM 0 HD2 PRO A 32 5.941 -1.911 3.352 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.337 -0.877 4.632 1.00 0.00 H new ATOM 501 N ASP A 33 6.488 -5.747 6.862 1.00 0.00 N ATOM 502 CA ASP A 33 6.945 -7.120 6.688 1.00 0.00 C ATOM 503 C ASP A 33 5.764 -8.064 6.486 1.00 0.00 C ATOM 504 O ASP A 33 4.641 -7.766 6.892 1.00 0.00 O ATOM 505 CB ASP A 33 7.767 -7.565 7.899 1.00 0.00 C ATOM 506 CG ASP A 33 8.610 -6.441 8.470 1.00 0.00 C ATOM 507 OD1 ASP A 33 9.743 -6.243 7.983 1.00 0.00 O ATOM 508 OD2 ASP A 33 8.137 -5.760 9.403 1.00 0.00 O ATOM 0 H ASP A 33 6.063 -5.556 7.769 1.00 0.00 H new ATOM 0 HA ASP A 33 7.574 -7.157 5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 33 7.096 -7.941 8.672 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.416 -8.392 7.610 1.00 0.00 H new ATOM 513 N VAL A 34 6.025 -9.204 5.854 1.00 0.00 N ATOM 514 CA VAL A 34 4.984 -10.192 5.597 1.00 0.00 C ATOM 515 C VAL A 34 4.120 -10.414 6.834 1.00 0.00 C ATOM 516 O VAL A 34 2.897 -10.510 6.740 1.00 0.00 O ATOM 517 CB VAL A 34 5.586 -11.540 5.157 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.497 -12.098 6.240 1.00 0.00 C ATOM 519 CG2 VAL A 34 4.482 -12.529 4.815 1.00 0.00 C ATOM 0 H VAL A 34 6.949 -9.466 5.510 1.00 0.00 H new ATOM 0 HA VAL A 34 4.366 -9.798 4.791 1.00 0.00 H new ATOM 0 HB VAL A 34 6.186 -11.376 4.262 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.913 -13.050 5.911 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.308 -11.395 6.431 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.924 -12.249 7.155 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.925 -13.476 4.506 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.854 -12.691 5.691 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.875 -12.130 4.002 1.00 0.00 H new ATOM 529 N GLY A 35 4.765 -10.494 7.994 1.00 0.00 N ATOM 530 CA GLY A 35 4.040 -10.703 9.233 1.00 0.00 C ATOM 531 C GLY A 35 2.921 -9.699 9.426 1.00 0.00 C ATOM 532 O GLY A 35 1.791 -10.071 9.747 1.00 0.00 O ATOM 0 H GLY A 35 5.777 -10.418 8.097 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.625 -11.711 9.242 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.733 -10.636 10.072 1.00 0.00 H new ATOM 536 N THR A 36 3.233 -8.422 9.233 1.00 0.00 N ATOM 537 CA THR A 36 2.246 -7.361 9.390 1.00 0.00 C ATOM 538 C THR A 36 1.271 -7.339 8.219 1.00 0.00 C ATOM 539 O THR A 36 0.066 -7.167 8.406 1.00 0.00 O ATOM 540 CB THR A 36 2.920 -5.981 9.509 1.00 0.00 C ATOM 541 OG1 THR A 36 3.817 -5.968 10.625 1.00 0.00 O ATOM 542 CG2 THR A 36 1.879 -4.884 9.676 1.00 0.00 C ATOM 0 H THR A 36 4.163 -8.097 8.967 1.00 0.00 H new ATOM 0 HA THR A 36 1.699 -7.571 10.309 1.00 0.00 H new ATOM 0 HB THR A 36 3.479 -5.794 8.592 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.243 -5.088 10.692 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.378 -3.918 9.758 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.216 -4.877 8.811 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.297 -5.069 10.579 1.00 0.00 H new ATOM 550 N ARG A 37 1.799 -7.514 7.012 1.00 0.00 N ATOM 551 CA ARG A 37 0.974 -7.514 5.810 1.00 0.00 C ATOM 552 C ARG A 37 -0.114 -8.580 5.897 1.00 0.00 C ATOM 553 O ARG A 37 -1.304 -8.269 5.872 1.00 0.00 O ATOM 554 CB ARG A 37 1.839 -7.753 4.572 1.00 0.00 C ATOM 555 CG ARG A 37 2.650 -6.538 4.151 1.00 0.00 C ATOM 556 CD ARG A 37 2.901 -6.528 2.651 1.00 0.00 C ATOM 557 NE ARG A 37 3.911 -7.506 2.258 1.00 0.00 N ATOM 558 CZ ARG A 37 5.206 -7.370 2.520 1.00 0.00 C ATOM 559 NH1 ARG A 37 5.646 -6.302 3.171 1.00 0.00 N ATOM 560 NH2 ARG A 37 6.065 -8.304 2.129 1.00 0.00 N ATOM 0 H ARG A 37 2.794 -7.658 6.841 1.00 0.00 H new ATOM 0 HA ARG A 37 0.496 -6.538 5.728 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.518 -8.582 4.769 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.198 -8.056 3.744 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.122 -5.629 4.439 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.603 -6.534 4.680 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.969 -6.739 2.126 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.222 -5.533 2.344 1.00 0.00 H new ATOM 0 HE ARG A 37 3.606 -8.339 1.755 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.989 -5.582 3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.641 -6.201 3.371 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.731 -9.127 1.627 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.059 -8.199 2.331 1.00 0.00 H new ATOM 574 N GLU A 38 0.304 -9.838 5.999 1.00 0.00 N ATOM 575 CA GLU A 38 -0.636 -10.950 6.088 1.00 0.00 C ATOM 576 C GLU A 38 -1.826 -10.586 6.971 1.00 0.00 C ATOM 577 O GLU A 38 -2.978 -10.677 6.545 1.00 0.00 O ATOM 578 CB GLU A 38 0.062 -12.194 6.642 1.00 0.00 C ATOM 579 CG GLU A 38 0.678 -13.075 5.568 1.00 0.00 C ATOM 580 CD GLU A 38 0.781 -14.527 5.992 1.00 0.00 C ATOM 581 OE1 GLU A 38 -0.242 -15.239 5.923 1.00 0.00 O ATOM 582 OE2 GLU A 38 1.885 -14.950 6.394 1.00 0.00 O ATOM 0 H GLU A 38 1.286 -10.112 6.022 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.002 -11.164 5.084 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.842 -11.883 7.337 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.658 -12.781 7.213 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.079 -13.007 4.660 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.672 -12.701 5.322 1.00 0.00 H new ATOM 589 N GLN A 39 -1.539 -10.176 8.202 1.00 0.00 N ATOM 590 CA GLN A 39 -2.586 -9.800 9.145 1.00 0.00 C ATOM 591 C GLN A 39 -3.376 -8.600 8.633 1.00 0.00 C ATOM 592 O GLN A 39 -4.600 -8.657 8.506 1.00 0.00 O ATOM 593 CB GLN A 39 -1.979 -9.480 10.512 1.00 0.00 C ATOM 594 CG GLN A 39 -1.885 -10.685 11.434 1.00 0.00 C ATOM 595 CD GLN A 39 -1.916 -10.302 12.900 1.00 0.00 C ATOM 596 OE1 GLN A 39 -0.884 -9.988 13.494 1.00 0.00 O ATOM 597 NE2 GLN A 39 -3.104 -10.327 13.494 1.00 0.00 N ATOM 0 H GLN A 39 -0.591 -10.096 8.570 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.268 -10.644 9.246 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.982 -9.064 10.369 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.579 -8.709 10.995 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.710 -11.365 11.223 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.963 -11.228 11.224 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.934 -10.593 12.964 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.186 -10.080 14.480 1.00 0.00 H new ATOM 606 N LEU A 40 -2.668 -7.515 8.339 1.00 0.00 N ATOM 607 CA LEU A 40 -3.303 -6.300 7.840 1.00 0.00 C ATOM 608 C LEU A 40 -4.349 -6.628 6.778 1.00 0.00 C ATOM 609 O LEU A 40 -5.421 -6.026 6.742 1.00 0.00 O ATOM 610 CB LEU A 40 -2.252 -5.353 7.260 1.00 0.00 C ATOM 611 CG LEU A 40 -2.734 -3.943 6.918 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.598 -3.025 8.123 1.00 0.00 C ATOM 613 CD2 LEU A 40 -1.959 -3.387 5.731 1.00 0.00 C ATOM 0 H LEU A 40 -1.655 -7.452 8.437 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.802 -5.811 8.677 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.432 -5.272 7.974 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.844 -5.805 6.356 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.788 -3.997 6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.946 -2.026 7.860 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.198 -3.414 8.946 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.553 -2.977 8.427 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.316 -2.383 5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.897 -3.348 5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.108 -4.032 4.865 1.00 0.00 H new ATOM 625 N ALA A 41 -4.029 -7.589 5.918 1.00 0.00 N ATOM 626 CA ALA A 41 -4.942 -8.001 4.859 1.00 0.00 C ATOM 627 C ALA A 41 -6.229 -8.580 5.437 1.00 0.00 C ATOM 628 O ALA A 41 -7.316 -8.048 5.213 1.00 0.00 O ATOM 629 CB ALA A 41 -4.268 -9.014 3.945 1.00 0.00 C ATOM 0 H ALA A 41 -3.145 -8.097 5.934 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.203 -7.118 4.275 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.961 -9.313 3.159 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.382 -8.566 3.496 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.977 -9.890 4.525 1.00 0.00 H new ATOM 635 N ARG A 42 -6.097 -9.673 6.182 1.00 0.00 N ATOM 636 CA ARG A 42 -7.250 -10.325 6.792 1.00 0.00 C ATOM 637 C ARG A 42 -8.036 -9.344 7.657 1.00 0.00 C ATOM 638 O ARG A 42 -9.260 -9.429 7.757 1.00 0.00 O ATOM 639 CB ARG A 42 -6.800 -11.519 7.635 1.00 0.00 C ATOM 640 CG ARG A 42 -6.206 -11.126 8.978 1.00 0.00 C ATOM 641 CD ARG A 42 -6.134 -12.315 9.924 1.00 0.00 C ATOM 642 NE ARG A 42 -5.136 -13.293 9.499 1.00 0.00 N ATOM 643 CZ ARG A 42 -5.150 -14.567 9.873 1.00 0.00 C ATOM 644 NH1 ARG A 42 -6.105 -15.015 10.676 1.00 0.00 N ATOM 645 NH2 ARG A 42 -4.207 -15.396 9.444 1.00 0.00 N ATOM 0 H ARG A 42 -5.204 -10.125 6.378 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.901 -10.678 5.992 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -7.653 -12.177 7.803 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -6.061 -12.092 7.074 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.207 -10.717 8.829 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -6.810 -10.338 9.428 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.894 -11.965 10.928 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -7.111 -12.795 9.978 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.387 -12.980 8.881 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.831 -14.381 11.008 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.113 -15.994 10.962 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.470 -15.055 8.826 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.219 -16.374 9.732 1.00 0.00 H new ATOM 659 N LYS A 43 -7.323 -8.412 8.282 1.00 0.00 N ATOM 660 CA LYS A 43 -7.952 -7.414 9.138 1.00 0.00 C ATOM 661 C LYS A 43 -8.786 -6.438 8.315 1.00 0.00 C ATOM 662 O LYS A 43 -9.906 -6.092 8.691 1.00 0.00 O ATOM 663 CB LYS A 43 -6.889 -6.650 9.931 1.00 0.00 C ATOM 664 CG LYS A 43 -7.407 -5.374 10.570 1.00 0.00 C ATOM 665 CD LYS A 43 -6.273 -4.424 10.918 1.00 0.00 C ATOM 666 CE LYS A 43 -5.352 -5.018 11.972 1.00 0.00 C ATOM 667 NZ LYS A 43 -4.693 -3.964 12.791 1.00 0.00 N ATOM 0 H LYS A 43 -6.309 -8.328 8.211 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.613 -7.933 9.833 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.491 -7.301 10.710 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.060 -6.403 9.267 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -8.100 -4.880 9.889 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.967 -5.619 11.472 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.700 -4.195 10.020 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.684 -3.482 11.282 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.924 -5.679 12.623 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.591 -5.629 11.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.074 -4.410 13.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.126 -3.348 12.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.418 -3.396 13.275 1.00 0.00 H new ATOM 681 N VAL A 44 -8.233 -5.998 7.189 1.00 0.00 N ATOM 682 CA VAL A 44 -8.927 -5.064 6.310 1.00 0.00 C ATOM 683 C VAL A 44 -9.793 -5.803 5.296 1.00 0.00 C ATOM 684 O VAL A 44 -10.519 -5.185 4.516 1.00 0.00 O ATOM 685 CB VAL A 44 -7.935 -4.157 5.558 1.00 0.00 C ATOM 686 CG1 VAL A 44 -7.046 -3.409 6.540 1.00 0.00 C ATOM 687 CG2 VAL A 44 -7.099 -4.975 4.585 1.00 0.00 C ATOM 0 H VAL A 44 -7.306 -6.273 6.864 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.563 -4.446 6.944 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.502 -3.422 4.986 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.352 -2.773 5.991 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.664 -2.792 7.193 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.485 -4.125 7.141 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.403 -4.319 4.062 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.540 -5.733 5.134 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.754 -5.460 3.861 1.00 0.00 H new ATOM 697 N HIS A 45 -9.710 -7.130 5.311 1.00 0.00 N ATOM 698 CA HIS A 45 -10.487 -7.954 4.392 1.00 0.00 C ATOM 699 C HIS A 45 -10.021 -7.752 2.954 1.00 0.00 C ATOM 700 O HIS A 45 -10.835 -7.604 2.041 1.00 0.00 O ATOM 701 CB HIS A 45 -11.975 -7.623 4.510 1.00 0.00 C ATOM 702 CG HIS A 45 -12.499 -7.707 5.911 1.00 0.00 C ATOM 703 ND1 HIS A 45 -13.260 -8.761 6.368 1.00 0.00 N ATOM 704 CD2 HIS A 45 -12.365 -6.860 6.958 1.00 0.00 C ATOM 705 CE1 HIS A 45 -13.574 -8.559 7.635 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.042 -7.412 8.018 1.00 0.00 N ATOM 0 H HIS A 45 -9.113 -7.657 5.949 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.333 -8.999 4.661 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.146 -6.617 4.127 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.542 -8.306 3.877 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.826 -5.924 6.960 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -14.165 -9.219 8.253 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -13.121 -7.003 8.949 1.00 0.00 H new ATOM 715 N LEU A 46 -8.707 -7.746 2.758 1.00 0.00 N ATOM 716 CA LEU A 46 -8.132 -7.561 1.430 1.00 0.00 C ATOM 717 C LEU A 46 -7.089 -8.634 1.134 1.00 0.00 C ATOM 718 O LEU A 46 -6.794 -9.477 1.982 1.00 0.00 O ATOM 719 CB LEU A 46 -7.500 -6.173 1.316 1.00 0.00 C ATOM 720 CG LEU A 46 -8.457 -4.987 1.436 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.683 -3.697 1.656 1.00 0.00 C ATOM 722 CD2 LEU A 46 -9.333 -4.881 0.196 1.00 0.00 C ATOM 0 H LEU A 46 -8.020 -7.867 3.502 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.934 -7.649 0.698 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.738 -6.078 2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.989 -6.106 0.355 1.00 0.00 H new ATOM 0 HG LEU A 46 -9.102 -5.151 2.299 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.381 -2.864 1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -7.100 -3.775 2.573 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -7.013 -3.527 0.813 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -10.008 -4.031 0.299 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.704 -4.740 -0.683 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.915 -5.795 0.083 1.00 0.00 H new ATOM 734 N ARG A 47 -6.534 -8.595 -0.072 1.00 0.00 N ATOM 735 CA ARG A 47 -5.522 -9.563 -0.479 1.00 0.00 C ATOM 736 C ARG A 47 -4.119 -9.028 -0.212 1.00 0.00 C ATOM 737 O ARG A 47 -3.777 -7.921 -0.627 1.00 0.00 O ATOM 738 CB ARG A 47 -5.677 -9.901 -1.963 1.00 0.00 C ATOM 739 CG ARG A 47 -6.957 -10.655 -2.286 1.00 0.00 C ATOM 740 CD ARG A 47 -7.071 -11.933 -1.471 1.00 0.00 C ATOM 741 NE ARG A 47 -8.144 -12.798 -1.955 1.00 0.00 N ATOM 742 CZ ARG A 47 -8.448 -13.969 -1.408 1.00 0.00 C ATOM 743 NH1 ARG A 47 -7.764 -14.413 -0.362 1.00 0.00 N ATOM 744 NH2 ARG A 47 -9.438 -14.699 -1.906 1.00 0.00 N ATOM 0 H ARG A 47 -6.768 -7.904 -0.785 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.664 -10.469 0.110 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.654 -8.978 -2.542 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.823 -10.499 -2.282 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -7.817 -10.016 -2.086 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.980 -10.897 -3.349 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -6.125 -12.473 -1.510 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -7.252 -11.681 -0.426 1.00 0.00 H new ATOM 0 HE ARG A 47 -8.690 -12.485 -2.758 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.003 -13.855 0.024 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.999 -15.313 0.057 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -9.967 -14.361 -2.710 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -9.670 -15.598 -1.485 1.00 0.00 H new ATOM 758 N GLU A 48 -3.310 -9.823 0.483 1.00 0.00 N ATOM 759 CA GLU A 48 -1.945 -9.427 0.806 1.00 0.00 C ATOM 760 C GLU A 48 -1.295 -8.703 -0.370 1.00 0.00 C ATOM 761 O GLU A 48 -0.702 -7.637 -0.203 1.00 0.00 O ATOM 762 CB GLU A 48 -1.112 -10.653 1.186 1.00 0.00 C ATOM 763 CG GLU A 48 -1.371 -11.151 2.598 1.00 0.00 C ATOM 764 CD GLU A 48 -2.519 -12.140 2.667 1.00 0.00 C ATOM 765 OE1 GLU A 48 -2.397 -13.233 2.077 1.00 0.00 O ATOM 766 OE2 GLU A 48 -3.540 -11.819 3.311 1.00 0.00 O ATOM 0 H GLU A 48 -3.577 -10.744 0.832 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.983 -8.744 1.655 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.323 -11.458 0.482 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.055 -10.409 1.084 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.467 -11.622 2.985 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.589 -10.301 3.245 1.00 0.00 H new ATOM 773 N GLU A 49 -1.413 -9.289 -1.557 1.00 0.00 N ATOM 774 CA GLU A 49 -0.836 -8.700 -2.759 1.00 0.00 C ATOM 775 C GLU A 49 -1.218 -7.228 -2.881 1.00 0.00 C ATOM 776 O GLU A 49 -0.371 -6.374 -3.144 1.00 0.00 O ATOM 777 CB GLU A 49 -1.301 -9.463 -4.001 1.00 0.00 C ATOM 778 CG GLU A 49 -2.813 -9.527 -4.146 1.00 0.00 C ATOM 779 CD GLU A 49 -3.275 -10.760 -4.898 1.00 0.00 C ATOM 780 OE1 GLU A 49 -2.711 -11.045 -5.975 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.201 -11.440 -4.409 1.00 0.00 O ATOM 0 H GLU A 49 -1.903 -10.170 -1.712 1.00 0.00 H new ATOM 0 HA GLU A 49 0.249 -8.771 -2.682 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.879 -8.989 -4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.905 -10.478 -3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.270 -9.517 -3.156 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.162 -8.636 -4.667 1.00 0.00 H new ATOM 788 N LYS A 50 -2.500 -6.937 -2.688 1.00 0.00 N ATOM 789 CA LYS A 50 -2.997 -5.569 -2.775 1.00 0.00 C ATOM 790 C LYS A 50 -2.304 -4.673 -1.754 1.00 0.00 C ATOM 791 O LYS A 50 -1.880 -3.563 -2.074 1.00 0.00 O ATOM 792 CB LYS A 50 -4.511 -5.539 -2.551 1.00 0.00 C ATOM 793 CG LYS A 50 -5.318 -5.709 -3.827 1.00 0.00 C ATOM 794 CD LYS A 50 -6.656 -4.994 -3.739 1.00 0.00 C ATOM 795 CE LYS A 50 -7.662 -5.573 -4.722 1.00 0.00 C ATOM 796 NZ LYS A 50 -8.822 -4.662 -4.929 1.00 0.00 N ATOM 0 H LYS A 50 -3.215 -7.631 -2.470 1.00 0.00 H new ATOM 0 HA LYS A 50 -2.776 -5.191 -3.773 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.782 -6.330 -1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -4.782 -4.593 -2.083 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.751 -5.319 -4.672 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.483 -6.770 -4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.048 -5.076 -2.725 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.517 -3.932 -3.942 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.171 -5.759 -5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.017 -6.535 -4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.485 -5.092 -5.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.306 -4.505 -4.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.486 -3.752 -5.304 1.00 0.00 H new ATOM 810 N VAL A 51 -2.191 -5.163 -0.523 1.00 0.00 N ATOM 811 CA VAL A 51 -1.546 -4.407 0.544 1.00 0.00 C ATOM 812 C VAL A 51 -0.242 -3.781 0.064 1.00 0.00 C ATOM 813 O VAL A 51 0.026 -2.608 0.321 1.00 0.00 O ATOM 814 CB VAL A 51 -1.256 -5.298 1.766 1.00 0.00 C ATOM 815 CG1 VAL A 51 -0.481 -4.522 2.821 1.00 0.00 C ATOM 816 CG2 VAL A 51 -2.551 -5.850 2.343 1.00 0.00 C ATOM 0 H VAL A 51 -2.538 -6.080 -0.240 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.238 -3.617 0.835 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.642 -6.139 1.443 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.285 -5.168 3.677 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.465 -4.181 2.400 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.067 -3.661 3.143 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.327 -6.477 3.206 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.193 -5.025 2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.063 -6.444 1.586 1.00 0.00 H new ATOM 826 N GLU A 52 0.566 -4.572 -0.636 1.00 0.00 N ATOM 827 CA GLU A 52 1.843 -4.094 -1.153 1.00 0.00 C ATOM 828 C GLU A 52 1.632 -3.020 -2.216 1.00 0.00 C ATOM 829 O GLU A 52 2.325 -2.002 -2.233 1.00 0.00 O ATOM 830 CB GLU A 52 2.649 -5.256 -1.738 1.00 0.00 C ATOM 831 CG GLU A 52 3.970 -4.830 -2.355 1.00 0.00 C ATOM 832 CD GLU A 52 4.790 -6.007 -2.847 1.00 0.00 C ATOM 833 OE1 GLU A 52 4.984 -6.963 -2.068 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.237 -5.971 -4.013 1.00 0.00 O ATOM 0 H GLU A 52 0.359 -5.546 -0.858 1.00 0.00 H new ATOM 0 HA GLU A 52 2.400 -3.656 -0.325 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.843 -5.985 -0.951 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.049 -5.758 -2.496 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.777 -4.153 -3.187 1.00 0.00 H new ATOM 0 HG3 GLU A 52 4.548 -4.272 -1.618 1.00 0.00 H new ATOM 841 N VAL A 53 0.671 -3.255 -3.104 1.00 0.00 N ATOM 842 CA VAL A 53 0.368 -2.309 -4.171 1.00 0.00 C ATOM 843 C VAL A 53 0.162 -0.903 -3.617 1.00 0.00 C ATOM 844 O VAL A 53 0.921 0.015 -3.928 1.00 0.00 O ATOM 845 CB VAL A 53 -0.890 -2.729 -4.954 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.197 -1.723 -6.052 1.00 0.00 C ATOM 847 CG2 VAL A 53 -0.715 -4.125 -5.532 1.00 0.00 C ATOM 0 H VAL A 53 0.089 -4.093 -3.105 1.00 0.00 H new ATOM 0 HA VAL A 53 1.224 -2.309 -4.846 1.00 0.00 H new ATOM 0 HB VAL A 53 -1.735 -2.748 -4.266 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.089 -2.037 -6.594 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -1.368 -0.742 -5.609 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -0.354 -1.668 -6.741 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -1.613 -4.406 -6.082 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.142 -4.135 -6.206 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -0.548 -4.836 -4.723 1.00 0.00 H new ATOM 857 N TRP A 54 -0.868 -0.743 -2.795 1.00 0.00 N ATOM 858 CA TRP A 54 -1.174 0.552 -2.197 1.00 0.00 C ATOM 859 C TRP A 54 0.102 1.267 -1.765 1.00 0.00 C ATOM 860 O TRP A 54 0.317 2.431 -2.104 1.00 0.00 O ATOM 861 CB TRP A 54 -2.105 0.375 -0.996 1.00 0.00 C ATOM 862 CG TRP A 54 -2.620 1.671 -0.447 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.686 2.390 -0.907 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.089 2.403 0.663 1.00 0.00 C ATOM 865 NE1 TRP A 54 -3.850 3.525 -0.150 1.00 0.00 N ATOM 866 CE2 TRP A 54 -2.883 3.556 0.821 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.021 2.196 1.540 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.641 4.495 1.819 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.782 3.130 2.530 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.589 4.267 2.664 1.00 0.00 C ATOM 0 H TRP A 54 -1.505 -1.493 -2.527 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.674 1.162 -2.949 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -2.950 -0.248 -1.289 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.573 -0.159 -0.209 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.309 2.108 -1.743 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.574 4.230 -0.288 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.394 1.322 1.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.262 5.373 1.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.042 2.981 3.212 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.377 4.977 3.449 1.00 0.00 H new ATOM 881 N PHE A 55 0.944 0.564 -1.016 1.00 0.00 N ATOM 882 CA PHE A 55 2.199 1.133 -0.537 1.00 0.00 C ATOM 883 C PHE A 55 3.043 1.645 -1.701 1.00 0.00 C ATOM 884 O PHE A 55 3.352 2.834 -1.783 1.00 0.00 O ATOM 885 CB PHE A 55 2.986 0.089 0.257 1.00 0.00 C ATOM 886 CG PHE A 55 2.539 -0.039 1.685 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.237 -0.401 1.988 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.422 0.202 2.726 1.00 0.00 C ATOM 889 CE1 PHE A 55 0.822 -0.521 3.301 1.00 0.00 C ATOM 890 CE2 PHE A 55 3.013 0.084 4.041 1.00 0.00 C ATOM 891 CZ PHE A 55 1.711 -0.277 4.329 1.00 0.00 C ATOM 0 H PHE A 55 0.781 -0.401 -0.727 1.00 0.00 H new ATOM 0 HA PHE A 55 1.963 1.974 0.115 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.888 -0.879 -0.234 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.044 0.351 0.238 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.537 -0.592 1.188 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.441 0.485 2.507 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.196 -0.805 3.523 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.711 0.274 4.843 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.389 -0.368 5.356 1.00 0.00 H new ATOM 901 N LYS A 56 3.412 0.739 -2.600 1.00 0.00 N ATOM 902 CA LYS A 56 4.220 1.096 -3.760 1.00 0.00 C ATOM 903 C LYS A 56 3.785 2.442 -4.332 1.00 0.00 C ATOM 904 O LYS A 56 4.598 3.351 -4.491 1.00 0.00 O ATOM 905 CB LYS A 56 4.111 0.014 -4.836 1.00 0.00 C ATOM 906 CG LYS A 56 4.952 -1.217 -4.548 1.00 0.00 C ATOM 907 CD LYS A 56 4.376 -2.455 -5.217 1.00 0.00 C ATOM 908 CE LYS A 56 4.761 -2.524 -6.686 1.00 0.00 C ATOM 909 NZ LYS A 56 3.845 -1.716 -7.538 1.00 0.00 N ATOM 0 H LYS A 56 3.164 -0.249 -2.547 1.00 0.00 H new ATOM 0 HA LYS A 56 5.258 1.176 -3.438 1.00 0.00 H new ATOM 0 HB2 LYS A 56 3.067 -0.284 -4.935 1.00 0.00 H new ATOM 0 HB3 LYS A 56 4.414 0.435 -5.795 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.971 -1.053 -4.899 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.008 -1.377 -3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.734 -3.347 -4.704 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.290 -2.448 -5.124 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.783 -2.166 -6.811 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.744 -3.562 -7.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.808 -2.125 -8.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.891 -1.720 -7.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.195 -0.738 -7.593 1.00 0.00 H new ATOM 923 N ASN A 57 2.497 2.562 -4.637 1.00 0.00 N ATOM 924 CA ASN A 57 1.954 3.797 -5.190 1.00 0.00 C ATOM 925 C ASN A 57 2.209 4.972 -4.251 1.00 0.00 C ATOM 926 O ASN A 57 2.889 5.933 -4.612 1.00 0.00 O ATOM 927 CB ASN A 57 0.453 3.650 -5.445 1.00 0.00 C ATOM 928 CG ASN A 57 0.153 3.059 -6.810 1.00 0.00 C ATOM 929 OD1 ASN A 57 -0.319 3.754 -7.709 1.00 0.00 O ATOM 930 ND2 ASN A 57 0.427 1.769 -6.969 1.00 0.00 N ATOM 0 H ASN A 57 1.810 1.819 -4.510 1.00 0.00 H new ATOM 0 HA ASN A 57 2.459 3.995 -6.136 1.00 0.00 H new ATOM 0 HB2 ASN A 57 0.017 3.015 -4.674 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.024 4.626 -5.362 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.247 1.316 -7.865 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.818 1.232 -6.195 1.00 0.00 H new ATOM 937 N ARG A 58 1.659 4.887 -3.044 1.00 0.00 N ATOM 938 CA ARG A 58 1.826 5.943 -2.052 1.00 0.00 C ATOM 939 C ARG A 58 3.221 6.554 -2.139 1.00 0.00 C ATOM 940 O ARG A 58 3.370 7.760 -2.338 1.00 0.00 O ATOM 941 CB ARG A 58 1.585 5.393 -0.645 1.00 0.00 C ATOM 942 CG ARG A 58 0.921 6.388 0.292 1.00 0.00 C ATOM 943 CD ARG A 58 -0.591 6.228 0.294 1.00 0.00 C ATOM 944 NE ARG A 58 -1.204 6.799 -0.902 1.00 0.00 N ATOM 945 CZ ARG A 58 -1.498 8.087 -1.034 1.00 0.00 C ATOM 946 NH1 ARG A 58 -1.236 8.934 -0.048 1.00 0.00 N ATOM 947 NH2 ARG A 58 -2.054 8.531 -2.154 1.00 0.00 N ATOM 0 H ARG A 58 1.094 4.098 -2.729 1.00 0.00 H new ATOM 0 HA ARG A 58 1.093 6.722 -2.260 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.962 4.501 -0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.538 5.084 -0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.304 6.249 1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.180 7.403 -0.010 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -0.843 5.170 0.360 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.005 6.711 1.179 1.00 0.00 H new ATOM 0 HE ARG A 58 -1.418 6.174 -1.679 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.808 8.596 0.814 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.463 9.923 -0.152 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -2.256 7.883 -2.915 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.279 9.521 -2.254 1.00 0.00 H new