USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 268 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 12 GLN : amide:sc= -0.796 K(o=-0.8,f=-1.5!) USER MOD Single : A 19 THR OG1 : rot 94:sc= 1.12 USER MOD Single : A 29 HIS : no HE2:sc= 0.836 K(o=0.84,f=-4.3!) USER MOD Single : A 34 SER OG : rot 34:sc=0.000535 USER MOD Single : A 35 THR OG1 : rot 88:sc= 1.24 USER MOD Single : A 39 ASN : amide:sc= -0.618 K(o=-0.62,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 215 N GLN A 12 -2.856 -18.810 -2.837 1.00 0.00 N ATOM 216 CA GLN A 12 -2.192 -18.206 -1.688 1.00 0.00 C ATOM 217 C GLN A 12 -0.965 -17.412 -2.125 1.00 0.00 C ATOM 218 O GLN A 12 -0.707 -16.318 -1.621 1.00 0.00 O ATOM 219 CB GLN A 12 -1.779 -19.290 -0.691 1.00 0.00 C ATOM 220 CG GLN A 12 -1.095 -18.750 0.553 1.00 0.00 C ATOM 221 CD GLN A 12 -1.903 -17.668 1.242 1.00 0.00 C ATOM 222 OE1 GLN A 12 -2.070 -16.570 0.713 1.00 0.00 O ATOM 223 NE2 GLN A 12 -2.410 -17.975 2.430 1.00 0.00 N ATOM 0 HA GLN A 12 -2.894 -17.523 -1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.664 -19.852 -0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.108 -19.991 -1.188 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.922 -19.569 1.252 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.118 -18.351 0.281 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.246 -18.898 2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.963 -17.287 2.942 1.00 0.00 H new ATOM 232 N ALA A 13 -0.208 -17.977 -3.059 1.00 0.00 N ATOM 233 CA ALA A 13 0.999 -17.334 -3.564 1.00 0.00 C ATOM 234 C ALA A 13 0.682 -16.036 -4.301 1.00 0.00 C ATOM 235 O ALA A 13 1.343 -15.018 -4.093 1.00 0.00 O ATOM 236 CB ALA A 13 1.757 -18.285 -4.478 1.00 0.00 C ATOM 0 H ALA A 13 -0.410 -18.882 -3.483 1.00 0.00 H new ATOM 0 HA ALA A 13 1.624 -17.083 -2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.656 -17.794 -4.849 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.036 -19.180 -3.921 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.123 -18.564 -5.319 1.00 0.00 H new ATOM 242 N LEU A 14 -0.328 -16.075 -5.167 1.00 0.00 N ATOM 243 CA LEU A 14 -0.712 -14.895 -5.935 1.00 0.00 C ATOM 244 C LEU A 14 -1.333 -13.834 -5.030 1.00 0.00 C ATOM 245 O LEU A 14 -1.070 -12.641 -5.188 1.00 0.00 O ATOM 246 CB LEU A 14 -1.680 -15.278 -7.063 1.00 0.00 C ATOM 247 CG LEU A 14 -3.162 -15.329 -6.681 1.00 0.00 C ATOM 248 CD1 LEU A 14 -3.795 -13.952 -6.813 1.00 0.00 C ATOM 249 CD2 LEU A 14 -3.899 -16.342 -7.545 1.00 0.00 C ATOM 0 H LEU A 14 -0.891 -16.905 -5.353 1.00 0.00 H new ATOM 0 HA LEU A 14 0.188 -14.473 -6.382 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.559 -14.565 -7.878 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.390 -16.255 -7.449 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.240 -15.643 -5.640 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.848 -14.008 -6.537 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.284 -13.252 -6.153 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.707 -13.609 -7.844 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.951 -16.366 -7.261 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.813 -16.057 -8.594 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.462 -17.330 -7.401 1.00 0.00 H new ATOM 261 N VAL A 15 -2.144 -14.274 -4.077 1.00 0.00 N ATOM 262 CA VAL A 15 -2.785 -13.359 -3.142 1.00 0.00 C ATOM 263 C VAL A 15 -1.764 -12.781 -2.167 1.00 0.00 C ATOM 264 O VAL A 15 -1.935 -11.674 -1.656 1.00 0.00 O ATOM 265 CB VAL A 15 -3.908 -14.054 -2.349 1.00 0.00 C ATOM 266 CG1 VAL A 15 -4.615 -13.062 -1.436 1.00 0.00 C ATOM 267 CG2 VAL A 15 -4.899 -14.716 -3.294 1.00 0.00 C ATOM 0 H VAL A 15 -2.373 -15.257 -3.931 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.223 -12.553 -3.731 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.459 -14.828 -1.727 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.404 -13.573 -0.885 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.897 -12.639 -0.733 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.050 -12.262 -2.035 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.685 -15.202 -2.715 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.341 -13.961 -3.945 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.382 -15.460 -3.900 1.00 0.00 H new ATOM 277 N GLY A 16 -0.696 -13.537 -1.918 1.00 0.00 N ATOM 278 CA GLY A 16 0.338 -13.083 -1.011 1.00 0.00 C ATOM 279 C GLY A 16 1.198 -12.009 -1.632 1.00 0.00 C ATOM 280 O GLY A 16 1.358 -10.926 -1.070 1.00 0.00 O ATOM 0 H GLY A 16 -0.531 -14.455 -2.330 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.121 -12.699 -0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.964 -13.927 -0.722 1.00 0.00 H new ATOM 284 N LEU A 17 1.751 -12.309 -2.801 1.00 0.00 N ATOM 285 CA LEU A 17 2.596 -11.363 -3.510 1.00 0.00 C ATOM 286 C LEU A 17 1.811 -10.109 -3.876 1.00 0.00 C ATOM 287 O LEU A 17 2.249 -8.988 -3.612 1.00 0.00 O ATOM 288 CB LEU A 17 3.163 -12.018 -4.766 1.00 0.00 C ATOM 289 CG LEU A 17 2.134 -12.705 -5.664 1.00 0.00 C ATOM 290 CD1 LEU A 17 1.629 -11.745 -6.730 1.00 0.00 C ATOM 291 CD2 LEU A 17 2.737 -13.948 -6.302 1.00 0.00 C ATOM 0 H LEU A 17 1.627 -13.203 -3.277 1.00 0.00 H new ATOM 0 HA LEU A 17 3.419 -11.071 -2.857 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.681 -11.258 -5.350 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.909 -12.754 -4.467 1.00 0.00 H new ATOM 0 HG LEU A 17 1.285 -13.009 -5.051 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.898 -12.252 -7.359 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.162 -10.884 -6.252 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.465 -11.410 -7.344 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.993 -14.427 -6.939 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.601 -13.666 -6.903 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.049 -14.643 -5.522 1.00 0.00 H new ATOM 303 N ALA A 18 0.644 -10.310 -4.481 1.00 0.00 N ATOM 304 CA ALA A 18 -0.213 -9.201 -4.885 1.00 0.00 C ATOM 305 C ALA A 18 -0.567 -8.321 -3.692 1.00 0.00 C ATOM 306 O ALA A 18 -0.416 -7.102 -3.741 1.00 0.00 O ATOM 307 CB ALA A 18 -1.476 -9.727 -5.549 1.00 0.00 C ATOM 0 H ALA A 18 0.270 -11.233 -4.702 1.00 0.00 H new ATOM 0 HA ALA A 18 0.335 -8.591 -5.603 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.107 -8.889 -5.846 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.208 -10.310 -6.430 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.019 -10.360 -4.847 1.00 0.00 H new ATOM 313 N THR A 19 -1.035 -8.947 -2.617 1.00 0.00 N ATOM 314 CA THR A 19 -1.402 -8.214 -1.412 1.00 0.00 C ATOM 315 C THR A 19 -0.166 -7.610 -0.754 1.00 0.00 C ATOM 316 O THR A 19 -0.238 -6.560 -0.122 1.00 0.00 O ATOM 317 CB THR A 19 -2.121 -9.138 -0.427 1.00 0.00 C ATOM 318 OG1 THR A 19 -3.287 -9.688 -1.015 1.00 0.00 O ATOM 319 CG2 THR A 19 -2.539 -8.442 0.852 1.00 0.00 C ATOM 0 H THR A 19 -1.169 -9.956 -2.556 1.00 0.00 H new ATOM 0 HA THR A 19 -2.076 -7.405 -1.695 1.00 0.00 H new ATOM 0 HB THR A 19 -1.397 -9.915 -0.180 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.076 -10.563 -1.402 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.043 -9.154 1.506 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.657 -8.048 1.357 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.218 -7.623 0.615 1.00 0.00 H new ATOM 327 N PHE A 20 0.968 -8.285 -0.909 1.00 0.00 N ATOM 328 CA PHE A 20 2.227 -7.825 -0.333 1.00 0.00 C ATOM 329 C PHE A 20 2.619 -6.454 -0.876 1.00 0.00 C ATOM 330 O PHE A 20 2.746 -5.492 -0.121 1.00 0.00 O ATOM 331 CB PHE A 20 3.341 -8.836 -0.616 1.00 0.00 C ATOM 332 CG PHE A 20 4.666 -8.451 -0.023 1.00 0.00 C ATOM 333 CD1 PHE A 20 5.493 -7.546 -0.669 1.00 0.00 C ATOM 334 CD2 PHE A 20 5.084 -8.994 1.182 1.00 0.00 C ATOM 335 CE1 PHE A 20 6.713 -7.191 -0.125 1.00 0.00 C ATOM 336 CE2 PHE A 20 6.304 -8.643 1.730 1.00 0.00 C ATOM 337 CZ PHE A 20 7.119 -7.740 1.076 1.00 0.00 C ATOM 0 H PHE A 20 1.041 -9.158 -1.432 1.00 0.00 H new ATOM 0 HA PHE A 20 2.087 -7.736 0.744 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.046 -9.809 -0.224 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.454 -8.948 -1.694 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.181 -7.113 -1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.450 -9.699 1.699 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.349 -6.485 -0.639 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.619 -9.075 2.668 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.072 -7.464 1.503 1.00 0.00 H new ATOM 347 N LEU A 21 2.818 -6.366 -2.187 1.00 0.00 N ATOM 348 CA LEU A 21 3.199 -5.102 -2.805 1.00 0.00 C ATOM 349 C LEU A 21 2.077 -4.074 -2.672 1.00 0.00 C ATOM 350 O LEU A 21 2.323 -2.902 -2.388 1.00 0.00 O ATOM 351 CB LEU A 21 3.586 -5.311 -4.279 1.00 0.00 C ATOM 352 CG LEU A 21 2.446 -5.220 -5.302 1.00 0.00 C ATOM 353 CD1 LEU A 21 2.990 -4.846 -6.671 1.00 0.00 C ATOM 354 CD2 LEU A 21 1.689 -6.536 -5.374 1.00 0.00 C ATOM 0 H LEU A 21 2.723 -7.147 -2.836 1.00 0.00 H new ATOM 0 HA LEU A 21 4.072 -4.715 -2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.342 -4.571 -4.542 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.053 -6.291 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 21 1.755 -4.441 -4.979 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.169 -4.786 -7.385 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.491 -3.880 -6.612 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.701 -5.604 -6.999 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.884 -6.453 -6.104 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.371 -7.332 -5.674 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.269 -6.768 -4.395 1.00 0.00 H new ATOM 366 N PHE A 22 0.842 -4.524 -2.879 1.00 0.00 N ATOM 367 CA PHE A 22 -0.322 -3.649 -2.783 1.00 0.00 C ATOM 368 C PHE A 22 -0.387 -2.951 -1.426 1.00 0.00 C ATOM 369 O PHE A 22 -0.496 -1.727 -1.353 1.00 0.00 O ATOM 370 CB PHE A 22 -1.607 -4.447 -3.015 1.00 0.00 C ATOM 371 CG PHE A 22 -2.029 -4.506 -4.456 1.00 0.00 C ATOM 372 CD1 PHE A 22 -2.001 -3.370 -5.248 1.00 0.00 C ATOM 373 CD2 PHE A 22 -2.454 -5.700 -5.018 1.00 0.00 C ATOM 374 CE1 PHE A 22 -2.389 -3.422 -6.574 1.00 0.00 C ATOM 375 CE2 PHE A 22 -2.843 -5.759 -6.342 1.00 0.00 C ATOM 376 CZ PHE A 22 -2.810 -4.618 -7.122 1.00 0.00 C ATOM 0 H PHE A 22 0.622 -5.492 -3.115 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.225 -2.885 -3.555 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.465 -5.462 -2.645 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.411 -4.003 -2.428 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.672 -2.432 -4.825 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.481 -6.595 -4.413 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.363 -2.529 -7.180 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.173 -6.695 -6.767 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.113 -4.662 -8.158 1.00 0.00 H new ATOM 386 N VAL A 23 -0.333 -3.737 -0.354 1.00 0.00 N ATOM 387 CA VAL A 23 -0.402 -3.197 0.995 1.00 0.00 C ATOM 388 C VAL A 23 0.815 -2.334 1.320 1.00 0.00 C ATOM 389 O VAL A 23 0.681 -1.213 1.803 1.00 0.00 O ATOM 390 CB VAL A 23 -0.529 -4.327 2.039 1.00 0.00 C ATOM 391 CG1 VAL A 23 -1.694 -5.242 1.695 1.00 0.00 C ATOM 392 CG2 VAL A 23 0.758 -5.129 2.155 1.00 0.00 C ATOM 0 H VAL A 23 -0.241 -4.752 -0.397 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.292 -2.569 1.040 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.719 -3.862 3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.768 -6.033 2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.619 -4.665 1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.531 -5.685 0.713 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.631 -5.915 2.899 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.996 -5.577 1.190 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.571 -4.470 2.459 1.00 0.00 H new ATOM 402 N LEU A 24 1.997 -2.866 1.056 1.00 0.00 N ATOM 403 CA LEU A 24 3.238 -2.154 1.321 1.00 0.00 C ATOM 404 C LEU A 24 3.261 -0.788 0.637 1.00 0.00 C ATOM 405 O LEU A 24 3.414 0.245 1.290 1.00 0.00 O ATOM 406 CB LEU A 24 4.422 -2.992 0.841 1.00 0.00 C ATOM 407 CG LEU A 24 5.737 -2.713 1.558 1.00 0.00 C ATOM 408 CD1 LEU A 24 6.177 -1.280 1.310 1.00 0.00 C ATOM 409 CD2 LEU A 24 5.591 -2.984 3.047 1.00 0.00 C ATOM 0 H LEU A 24 2.124 -3.795 0.655 1.00 0.00 H new ATOM 0 HA LEU A 24 3.310 -1.990 2.396 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.175 -4.047 0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.563 -2.819 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 24 6.504 -3.379 1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.118 -1.093 1.828 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.314 -1.121 0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.415 -0.596 1.684 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.537 -2.781 3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.816 -2.339 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.315 -4.027 3.202 1.00 0.00 H new ATOM 421 N ALA A 25 3.125 -0.800 -0.683 1.00 0.00 N ATOM 422 CA ALA A 25 3.149 0.428 -1.473 1.00 0.00 C ATOM 423 C ALA A 25 2.055 1.409 -1.055 1.00 0.00 C ATOM 424 O ALA A 25 2.321 2.597 -0.874 1.00 0.00 O ATOM 425 CB ALA A 25 3.018 0.097 -2.952 1.00 0.00 C ATOM 0 H ALA A 25 2.996 -1.650 -1.232 1.00 0.00 H new ATOM 0 HA ALA A 25 4.107 0.915 -1.289 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.037 1.018 -3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.847 -0.542 -3.257 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.076 -0.423 -3.126 1.00 0.00 H new ATOM 431 N LEU A 26 0.827 0.921 -0.918 1.00 0.00 N ATOM 432 CA LEU A 26 -0.290 1.784 -0.539 1.00 0.00 C ATOM 433 C LEU A 26 -0.084 2.386 0.851 1.00 0.00 C ATOM 434 O LEU A 26 -0.346 3.568 1.066 1.00 0.00 O ATOM 435 CB LEU A 26 -1.618 1.016 -0.616 1.00 0.00 C ATOM 436 CG LEU A 26 -2.010 0.228 0.637 1.00 0.00 C ATOM 437 CD1 LEU A 26 -2.653 1.145 1.666 1.00 0.00 C ATOM 438 CD2 LEU A 26 -2.953 -0.910 0.274 1.00 0.00 C ATOM 0 H LEU A 26 0.579 -0.058 -1.062 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.331 2.609 -1.250 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.414 1.727 -0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.566 0.323 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.106 -0.197 1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.925 0.567 2.549 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.948 1.927 1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.548 1.599 1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.223 -1.461 1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.854 -0.503 -0.186 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.459 -1.582 -0.428 1.00 0.00 H new ATOM 450 N LEU A 27 0.385 1.573 1.794 1.00 0.00 N ATOM 451 CA LEU A 27 0.622 2.041 3.154 1.00 0.00 C ATOM 452 C LEU A 27 1.648 3.170 3.175 1.00 0.00 C ATOM 453 O LEU A 27 1.380 4.256 3.689 1.00 0.00 O ATOM 454 CB LEU A 27 1.100 0.885 4.039 1.00 0.00 C ATOM 455 CG LEU A 27 0.003 0.185 4.844 1.00 0.00 C ATOM 456 CD1 LEU A 27 -0.842 1.200 5.595 1.00 0.00 C ATOM 457 CD2 LEU A 27 -0.863 -0.671 3.935 1.00 0.00 C ATOM 0 H LEU A 27 0.608 0.589 1.641 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.320 2.425 3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.594 0.146 3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.851 1.265 4.732 1.00 0.00 H new ATOM 0 HG LEU A 27 0.478 -0.468 5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.616 0.682 6.161 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.209 1.765 6.279 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.308 1.883 4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.637 -1.161 4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.329 -0.041 3.177 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.245 -1.426 3.449 1.00 0.00 H new ATOM 468 N ILE A 28 2.825 2.908 2.614 1.00 0.00 N ATOM 469 CA ILE A 28 3.886 3.907 2.576 1.00 0.00 C ATOM 470 C ILE A 28 3.452 5.135 1.781 1.00 0.00 C ATOM 471 O ILE A 28 3.499 6.257 2.283 1.00 0.00 O ATOM 472 CB ILE A 28 5.182 3.337 1.962 1.00 0.00 C ATOM 473 CG1 ILE A 28 5.611 2.072 2.710 1.00 0.00 C ATOM 474 CG2 ILE A 28 6.293 4.379 1.990 1.00 0.00 C ATOM 475 CD1 ILE A 28 6.903 1.474 2.198 1.00 0.00 C ATOM 0 H ILE A 28 3.067 2.016 2.182 1.00 0.00 H new ATOM 0 HA ILE A 28 4.085 4.196 3.608 1.00 0.00 H new ATOM 0 HB ILE A 28 4.987 3.076 0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.723 2.306 3.769 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.819 1.327 2.631 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.198 3.958 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.986 5.254 1.416 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.491 4.672 3.021 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.144 0.581 2.775 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.789 1.207 1.147 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.707 2.202 2.303 1.00 0.00 H new ATOM 487 N HIS A 29 3.027 4.918 0.542 1.00 0.00 N ATOM 488 CA HIS A 29 2.586 6.014 -0.314 1.00 0.00 C ATOM 489 C HIS A 29 1.489 6.822 0.369 1.00 0.00 C ATOM 490 O HIS A 29 1.457 8.045 0.271 1.00 0.00 O ATOM 491 CB HIS A 29 2.081 5.474 -1.653 1.00 0.00 C ATOM 492 CG HIS A 29 3.179 5.096 -2.598 1.00 0.00 C ATOM 493 ND1 HIS A 29 3.846 3.891 -2.535 1.00 0.00 N ATOM 494 CD2 HIS A 29 3.726 5.773 -3.637 1.00 0.00 C ATOM 495 CE1 HIS A 29 4.757 3.843 -3.492 1.00 0.00 C ATOM 496 NE2 HIS A 29 4.703 4.972 -4.174 1.00 0.00 N ATOM 0 H HIS A 29 2.978 3.996 0.108 1.00 0.00 H new ATOM 0 HA HIS A 29 3.438 6.669 -0.496 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.454 4.602 -1.470 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.450 6.227 -2.125 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.665 3.152 -1.856 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.446 6.758 -3.979 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.430 3.021 -3.683 1.00 0.00 H new ATOM 505 N PHE A 30 0.599 6.129 1.066 1.00 0.00 N ATOM 506 CA PHE A 30 -0.497 6.776 1.774 1.00 0.00 C ATOM 507 C PHE A 30 0.029 7.668 2.896 1.00 0.00 C ATOM 508 O PHE A 30 -0.561 8.703 3.199 1.00 0.00 O ATOM 509 CB PHE A 30 -1.453 5.726 2.344 1.00 0.00 C ATOM 510 CG PHE A 30 -2.615 6.315 3.093 1.00 0.00 C ATOM 511 CD1 PHE A 30 -2.448 6.816 4.374 1.00 0.00 C ATOM 512 CD2 PHE A 30 -3.874 6.366 2.516 1.00 0.00 C ATOM 513 CE1 PHE A 30 -3.515 7.358 5.065 1.00 0.00 C ATOM 514 CE2 PHE A 30 -4.945 6.906 3.202 1.00 0.00 C ATOM 515 CZ PHE A 30 -4.765 7.404 4.479 1.00 0.00 C ATOM 0 H PHE A 30 0.615 5.113 1.156 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.037 7.401 1.063 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.832 5.110 1.528 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.899 5.066 3.011 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.473 6.783 4.838 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.020 5.979 1.518 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.372 7.745 6.063 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.921 6.939 2.741 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.600 7.828 5.017 1.00 0.00 H new ATOM 525 N ILE A 31 1.139 7.270 3.512 1.00 0.00 N ATOM 526 CA ILE A 31 1.719 8.057 4.590 1.00 0.00 C ATOM 527 C ILE A 31 2.351 9.339 4.042 1.00 0.00 C ATOM 528 O ILE A 31 2.137 10.426 4.578 1.00 0.00 O ATOM 529 CB ILE A 31 2.758 7.241 5.400 1.00 0.00 C ATOM 530 CG1 ILE A 31 2.580 7.499 6.897 1.00 0.00 C ATOM 531 CG2 ILE A 31 4.181 7.565 4.971 1.00 0.00 C ATOM 532 CD1 ILE A 31 3.511 6.683 7.766 1.00 0.00 C ATOM 0 H ILE A 31 1.648 6.416 3.285 1.00 0.00 H new ATOM 0 HA ILE A 31 0.911 8.328 5.270 1.00 0.00 H new ATOM 0 HB ILE A 31 2.585 6.184 5.197 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.744 8.558 7.097 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.550 7.278 7.175 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.882 6.974 5.560 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.305 7.328 3.914 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.377 8.625 5.130 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.329 6.918 8.815 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.331 5.622 7.595 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.545 6.921 7.515 1.00 0.00 H new ATOM 544 N LEU A 32 3.122 9.201 2.963 1.00 0.00 N ATOM 545 CA LEU A 32 3.773 10.351 2.340 1.00 0.00 C ATOM 546 C LEU A 32 2.728 11.294 1.765 1.00 0.00 C ATOM 547 O LEU A 32 2.699 12.482 2.083 1.00 0.00 O ATOM 548 CB LEU A 32 4.729 9.906 1.230 1.00 0.00 C ATOM 549 CG LEU A 32 5.457 8.587 1.481 1.00 0.00 C ATOM 550 CD1 LEU A 32 6.449 8.304 0.363 1.00 0.00 C ATOM 551 CD2 LEU A 32 6.165 8.614 2.829 1.00 0.00 C ATOM 0 H LEU A 32 3.310 8.309 2.505 1.00 0.00 H new ATOM 0 HA LEU A 32 4.349 10.869 3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.165 9.819 0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.473 10.689 1.079 1.00 0.00 H new ATOM 0 HG LEU A 32 4.719 7.785 1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.958 7.360 0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.918 8.240 -0.587 1.00 0.00 H new ATOM 0 HD13 LEU A 32 7.182 9.109 0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.678 7.666 2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.892 9.426 2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.433 8.769 3.621 1.00 0.00 H new ATOM 563 N LEU A 33 1.864 10.744 0.919 1.00 0.00 N ATOM 564 CA LEU A 33 0.801 11.519 0.296 1.00 0.00 C ATOM 565 C LEU A 33 -0.067 12.176 1.367 1.00 0.00 C ATOM 566 O LEU A 33 -0.473 13.330 1.232 1.00 0.00 O ATOM 567 CB LEU A 33 -0.033 10.610 -0.628 1.00 0.00 C ATOM 568 CG LEU A 33 -1.542 10.571 -0.367 1.00 0.00 C ATOM 569 CD1 LEU A 33 -2.276 10.049 -1.593 1.00 0.00 C ATOM 570 CD2 LEU A 33 -1.847 9.703 0.845 1.00 0.00 C ATOM 0 H LEU A 33 1.881 9.760 0.649 1.00 0.00 H new ATOM 0 HA LEU A 33 1.236 12.313 -0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.127 10.931 -1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.354 9.594 -0.547 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.887 11.584 -0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.347 10.027 -1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.079 10.704 -2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.929 9.042 -1.824 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.923 9.685 1.018 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.491 8.689 0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.345 10.113 1.722 1.00 0.00 H new ATOM 582 N SER A 34 -0.336 11.433 2.437 1.00 0.00 N ATOM 583 CA SER A 34 -1.140 11.944 3.540 1.00 0.00 C ATOM 584 C SER A 34 -0.461 13.143 4.192 1.00 0.00 C ATOM 585 O SER A 34 -1.081 14.185 4.397 1.00 0.00 O ATOM 586 CB SER A 34 -1.375 10.850 4.584 1.00 0.00 C ATOM 587 OG SER A 34 -1.948 11.387 5.764 1.00 0.00 O ATOM 0 H SER A 34 -0.008 10.475 2.562 1.00 0.00 H new ATOM 0 HA SER A 34 -2.102 12.262 3.137 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.033 10.085 4.172 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.430 10.363 4.824 1.00 0.00 H new ATOM 0 HG SER A 34 -2.551 12.123 5.529 1.00 0.00 H new ATOM 593 N THR A 35 0.819 12.983 4.518 1.00 0.00 N ATOM 594 CA THR A 35 1.585 14.052 5.151 1.00 0.00 C ATOM 595 C THR A 35 1.638 15.291 4.261 1.00 0.00 C ATOM 596 O THR A 35 1.426 16.411 4.728 1.00 0.00 O ATOM 597 CB THR A 35 3.005 13.573 5.461 1.00 0.00 C ATOM 598 OG1 THR A 35 2.976 12.373 6.213 1.00 0.00 O ATOM 599 CG2 THR A 35 3.820 14.584 6.238 1.00 0.00 C ATOM 0 H THR A 35 1.346 12.125 4.355 1.00 0.00 H new ATOM 0 HA THR A 35 1.085 14.319 6.082 1.00 0.00 H new ATOM 0 HB THR A 35 3.477 13.419 4.491 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.939 11.606 5.604 1.00 0.00 H new ATOM 0 HG21 THR A 35 4.816 14.182 6.425 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.903 15.505 5.661 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.329 14.794 7.188 1.00 0.00 H new ATOM 607 N GLU A 36 1.922 15.083 2.980 1.00 0.00 N ATOM 608 CA GLU A 36 2.005 16.182 2.027 1.00 0.00 C ATOM 609 C GLU A 36 0.657 16.882 1.886 1.00 0.00 C ATOM 610 O GLU A 36 0.586 18.110 1.864 1.00 0.00 O ATOM 611 CB GLU A 36 2.470 15.669 0.663 1.00 0.00 C ATOM 612 CG GLU A 36 3.355 16.652 -0.087 1.00 0.00 C ATOM 613 CD GLU A 36 4.258 15.970 -1.097 1.00 0.00 C ATOM 614 OE1 GLU A 36 3.732 15.426 -2.090 1.00 0.00 O ATOM 615 OE2 GLU A 36 5.490 15.981 -0.893 1.00 0.00 O ATOM 0 H GLU A 36 2.099 14.162 2.578 1.00 0.00 H new ATOM 0 HA GLU A 36 2.732 16.902 2.404 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.015 14.735 0.802 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.596 15.441 0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.728 17.381 -0.600 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.966 17.203 0.628 1.00 0.00 H new ATOM 622 N ARG A 37 -0.407 16.093 1.795 1.00 0.00 N ATOM 623 CA ARG A 37 -1.753 16.640 1.660 1.00 0.00 C ATOM 624 C ARG A 37 -2.146 17.416 2.911 1.00 0.00 C ATOM 625 O ARG A 37 -2.763 18.480 2.830 1.00 0.00 O ATOM 626 CB ARG A 37 -2.758 15.513 1.401 1.00 0.00 C ATOM 627 CG ARG A 37 -3.241 15.449 -0.039 1.00 0.00 C ATOM 628 CD ARG A 37 -4.513 14.626 -0.165 1.00 0.00 C ATOM 629 NE ARG A 37 -5.701 15.467 -0.273 1.00 0.00 N ATOM 630 CZ ARG A 37 -6.083 16.070 -1.398 1.00 0.00 C ATOM 631 NH1 ARG A 37 -5.372 15.927 -2.509 1.00 0.00 N ATOM 632 NH2 ARG A 37 -7.177 16.818 -1.410 1.00 0.00 N ATOM 0 H ARG A 37 -0.365 15.074 1.812 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.763 17.325 0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.299 14.560 1.664 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.617 15.645 2.058 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.422 16.459 -0.408 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.462 15.015 -0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.443 13.983 -1.042 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.609 13.973 0.702 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.272 15.601 0.561 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.529 15.353 -2.504 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.669 16.391 -3.368 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.726 16.932 -0.558 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.470 17.280 -2.271 1.00 0.00 H new ATOM 646 N PHE A 38 -1.779 16.878 4.071 1.00 0.00 N ATOM 647 CA PHE A 38 -2.088 17.519 5.342 1.00 0.00 C ATOM 648 C PHE A 38 -1.437 18.894 5.421 1.00 0.00 C ATOM 649 O PHE A 38 -2.125 19.913 5.455 1.00 0.00 O ATOM 650 CB PHE A 38 -1.612 16.649 6.507 1.00 0.00 C ATOM 651 CG PHE A 38 -2.654 15.684 6.999 1.00 0.00 C ATOM 652 CD1 PHE A 38 -3.328 14.860 6.114 1.00 0.00 C ATOM 653 CD2 PHE A 38 -2.956 15.602 8.349 1.00 0.00 C ATOM 654 CE1 PHE A 38 -4.286 13.971 6.563 1.00 0.00 C ATOM 655 CE2 PHE A 38 -3.913 14.715 8.805 1.00 0.00 C ATOM 656 CZ PHE A 38 -4.579 13.899 7.912 1.00 0.00 C ATOM 0 H PHE A 38 -1.267 16.000 4.155 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.169 17.640 5.409 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.729 16.091 6.196 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -1.307 17.294 7.331 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.102 14.913 5.059 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.438 16.238 9.052 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.805 13.334 5.862 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.140 14.660 9.859 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.327 13.206 8.267 1.00 0.00 H new ATOM 666 N ASN A 39 -0.107 18.916 5.437 1.00 0.00 N ATOM 667 CA ASN A 39 0.639 20.169 5.504 1.00 0.00 C ATOM 668 C ASN A 39 0.307 21.069 4.311 1.00 0.00 C ATOM 669 O ASN A 39 0.519 22.284 4.356 1.00 0.00 O ATOM 670 CB ASN A 39 2.142 19.886 5.534 1.00 0.00 C ATOM 671 CG ASN A 39 2.523 18.895 6.617 1.00 0.00 C ATOM 672 OD1 ASN A 39 1.658 18.294 7.256 1.00 0.00 O ATOM 673 ND2 ASN A 39 3.821 18.719 6.829 1.00 0.00 N ATOM 0 H ASN A 39 0.476 18.080 5.404 1.00 0.00 H new ATOM 0 HA ASN A 39 0.350 20.686 6.419 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.455 19.499 4.565 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.681 20.820 5.694 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.137 18.065 7.545 1.00 0.00 H new ATOM 0 HD22 ASN A 39 4.503 19.238 6.276 1.00 0.00 H new ATOM 680 N TRP A 40 -0.234 20.463 3.258 1.00 0.00 N ATOM 681 CA TRP A 40 -0.617 21.190 2.054 1.00 0.00 C ATOM 682 C TRP A 40 -1.780 22.105 2.369 1.00 0.00 C ATOM 683 O TRP A 40 -1.626 23.323 2.458 1.00 0.00 O ATOM 684 CB TRP A 40 -0.996 20.219 0.933 1.00 0.00 C ATOM 685 CG TRP A 40 0.106 19.994 -0.059 1.00 0.00 C ATOM 686 CD1 TRP A 40 1.438 20.231 0.126 1.00 0.00 C ATOM 687 CD2 TRP A 40 -0.031 19.487 -1.391 1.00 0.00 C ATOM 688 NE1 TRP A 40 2.137 19.903 -1.011 1.00 0.00 N ATOM 689 CE2 TRP A 40 1.258 19.444 -1.956 1.00 0.00 C ATOM 690 CE3 TRP A 40 -1.118 19.064 -2.162 1.00 0.00 C ATOM 691 CZ2 TRP A 40 1.488 18.995 -3.254 1.00 0.00 C ATOM 692 CZ3 TRP A 40 -0.888 18.619 -3.450 1.00 0.00 C ATOM 693 CH2 TRP A 40 0.406 18.587 -3.985 1.00 0.00 C ATOM 0 H TRP A 40 -0.418 19.461 3.216 1.00 0.00 H new ATOM 0 HA TRP A 40 0.231 21.785 1.714 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.280 19.263 1.372 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.872 20.603 0.411 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.878 20.619 1.033 1.00 0.00 H new ATOM 0 HE1 TRP A 40 3.146 19.988 -1.132 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.119 19.085 -1.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.485 18.970 -3.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.720 18.290 -4.054 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.553 18.233 -4.995 1.00 0.00 H new ATOM 704 N LEU A 41 -2.942 21.500 2.580 1.00 0.00 N ATOM 705 CA LEU A 41 -4.125 22.257 2.939 1.00 0.00 C ATOM 706 C LEU A 41 -3.897 22.928 4.288 1.00 0.00 C ATOM 707 O LEU A 41 -4.619 23.848 4.669 1.00 0.00 O ATOM 708 CB LEU A 41 -5.348 21.341 3.003 1.00 0.00 C ATOM 709 CG LEU A 41 -6.667 22.044 3.334 1.00 0.00 C ATOM 710 CD1 LEU A 41 -7.524 22.189 2.086 1.00 0.00 C ATOM 711 CD2 LEU A 41 -7.422 21.283 4.415 1.00 0.00 C ATOM 0 H LEU A 41 -3.086 20.493 2.508 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.310 23.017 2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.454 20.835 2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.167 20.570 3.752 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.439 23.041 3.711 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.457 22.691 2.342 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.987 22.778 1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.743 21.202 1.678 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -8.357 21.798 4.637 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -7.638 20.273 4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.813 21.232 5.317 1.00 0.00 H new ATOM 723 N GLU A 42 -2.872 22.457 5.006 1.00 0.00 N ATOM 724 CA GLU A 42 -2.535 23.006 6.304 1.00 0.00 C ATOM 725 C GLU A 42 -2.127 24.468 6.179 1.00 0.00 C ATOM 726 O GLU A 42 -2.837 25.366 6.631 1.00 0.00 O ATOM 727 CB GLU A 42 -1.402 22.216 6.955 1.00 0.00 C ATOM 728 CG GLU A 42 -1.012 22.733 8.331 1.00 0.00 C ATOM 729 CD GLU A 42 -0.372 21.664 9.194 1.00 0.00 C ATOM 730 OE1 GLU A 42 0.838 21.407 9.020 1.00 0.00 O ATOM 731 OE2 GLU A 42 -1.079 21.084 10.044 1.00 0.00 O ATOM 0 H GLU A 42 -2.266 21.695 4.701 1.00 0.00 H new ATOM 0 HA GLU A 42 -3.422 22.933 6.933 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.701 21.171 7.040 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.528 22.246 6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.320 23.567 8.219 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.898 23.119 8.835 1.00 0.00 H new