USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=3 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= -0.0757 X(o=-0.076,f=0) USER MOD Single : A 19 THR OG1 : rot 99:sc= 1.23 USER MOD Single : A 29 HIS : no HD1:sc= -0.0346 K(o=-0.035,f=-0.74) USER MOD Single : A 34 SER OG : rot 102:sc= 0.983 USER MOD Single : A 35 THR OG1 : rot 93:sc= 1.12 USER MOD Single : A 39 ASN : amide:sc= -0.105 K(o=-0.11,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 215 N GLN A 12 -2.725 -18.772 -2.341 1.00 0.00 N ATOM 216 CA GLN A 12 -1.816 -18.252 -1.324 1.00 0.00 C ATOM 217 C GLN A 12 -0.703 -17.417 -1.951 1.00 0.00 C ATOM 218 O GLN A 12 -0.336 -16.362 -1.435 1.00 0.00 O ATOM 219 CB GLN A 12 -1.209 -19.401 -0.517 1.00 0.00 C ATOM 220 CG GLN A 12 -2.244 -20.324 0.104 1.00 0.00 C ATOM 221 CD GLN A 12 -2.899 -19.722 1.331 1.00 0.00 C ATOM 222 OE1 GLN A 12 -4.120 -19.570 1.385 1.00 0.00 O ATOM 223 NE2 GLN A 12 -2.090 -19.374 2.325 1.00 0.00 N ATOM 0 HA GLN A 12 -2.393 -17.610 -0.659 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.557 -19.985 -1.167 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.583 -18.987 0.274 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.010 -20.555 -0.636 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.769 -21.267 0.376 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.084 -19.518 2.238 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.475 -18.963 3.176 1.00 0.00 H new ATOM 232 N ALA A 13 -0.165 -17.901 -3.064 1.00 0.00 N ATOM 233 CA ALA A 13 0.911 -17.207 -3.761 1.00 0.00 C ATOM 234 C ALA A 13 0.443 -15.867 -4.320 1.00 0.00 C ATOM 235 O ALA A 13 1.142 -14.861 -4.213 1.00 0.00 O ATOM 236 CB ALA A 13 1.462 -18.080 -4.878 1.00 0.00 C ATOM 0 H ALA A 13 -0.457 -18.774 -3.504 1.00 0.00 H new ATOM 0 HA ALA A 13 1.703 -17.008 -3.039 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.265 -17.551 -5.391 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.850 -19.008 -4.457 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.667 -18.308 -5.587 1.00 0.00 H new ATOM 242 N LEU A 14 -0.744 -15.858 -4.918 1.00 0.00 N ATOM 243 CA LEU A 14 -1.293 -14.640 -5.499 1.00 0.00 C ATOM 244 C LEU A 14 -1.630 -13.621 -4.416 1.00 0.00 C ATOM 245 O LEU A 14 -1.297 -12.443 -4.536 1.00 0.00 O ATOM 246 CB LEU A 14 -2.544 -14.960 -6.319 1.00 0.00 C ATOM 247 CG LEU A 14 -2.275 -15.542 -7.709 1.00 0.00 C ATOM 248 CD1 LEU A 14 -3.550 -16.124 -8.299 1.00 0.00 C ATOM 249 CD2 LEU A 14 -1.697 -14.478 -8.629 1.00 0.00 C ATOM 0 H LEU A 14 -1.342 -16.679 -5.012 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.536 -14.209 -6.154 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.157 -15.666 -5.758 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.130 -14.048 -6.431 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.545 -16.345 -7.611 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.340 -16.533 -9.287 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.923 -16.916 -7.650 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.303 -15.340 -8.383 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.512 -14.909 -9.613 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.404 -13.654 -8.721 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.760 -14.107 -8.213 1.00 0.00 H new ATOM 261 N VAL A 15 -2.287 -14.081 -3.358 1.00 0.00 N ATOM 262 CA VAL A 15 -2.660 -13.204 -2.257 1.00 0.00 C ATOM 263 C VAL A 15 -1.434 -12.761 -1.463 1.00 0.00 C ATOM 264 O VAL A 15 -1.449 -11.716 -0.817 1.00 0.00 O ATOM 265 CB VAL A 15 -3.659 -13.886 -1.303 1.00 0.00 C ATOM 266 CG1 VAL A 15 -4.951 -14.223 -2.033 1.00 0.00 C ATOM 267 CG2 VAL A 15 -3.047 -15.135 -0.686 1.00 0.00 C ATOM 0 H VAL A 15 -2.571 -15.053 -3.240 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.136 -12.330 -2.701 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.893 -13.190 -0.498 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.644 -14.704 -1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.400 -13.308 -2.419 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.736 -14.899 -2.861 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.769 -15.601 -0.016 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.779 -15.837 -1.476 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.154 -14.863 -0.124 1.00 0.00 H new ATOM 277 N GLY A 16 -0.370 -13.557 -1.523 1.00 0.00 N ATOM 278 CA GLY A 16 0.846 -13.220 -0.806 1.00 0.00 C ATOM 279 C GLY A 16 1.606 -12.097 -1.476 1.00 0.00 C ATOM 280 O GLY A 16 1.871 -11.062 -0.867 1.00 0.00 O ATOM 0 H GLY A 16 -0.329 -14.427 -2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.597 -12.930 0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.484 -14.101 -0.740 1.00 0.00 H new ATOM 284 N LEU A 17 1.940 -12.303 -2.743 1.00 0.00 N ATOM 285 CA LEU A 17 2.660 -11.298 -3.518 1.00 0.00 C ATOM 286 C LEU A 17 1.807 -10.057 -3.669 1.00 0.00 C ATOM 287 O LEU A 17 2.220 -8.945 -3.346 1.00 0.00 O ATOM 288 CB LEU A 17 3.003 -11.825 -4.912 1.00 0.00 C ATOM 289 CG LEU A 17 3.357 -13.305 -4.992 1.00 0.00 C ATOM 290 CD1 LEU A 17 2.734 -13.935 -6.229 1.00 0.00 C ATOM 291 CD2 LEU A 17 4.866 -13.491 -4.994 1.00 0.00 C ATOM 0 H LEU A 17 1.724 -13.157 -3.257 1.00 0.00 H new ATOM 0 HA LEU A 17 3.582 -11.062 -2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.154 -11.638 -5.570 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.842 -11.248 -5.302 1.00 0.00 H new ATOM 0 HG LEU A 17 2.952 -13.807 -4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.997 -14.992 -6.271 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.650 -13.832 -6.183 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.108 -13.433 -7.121 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.102 -14.554 -5.052 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.295 -12.977 -5.854 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.285 -13.076 -4.077 1.00 0.00 H new ATOM 303 N ALA A 18 0.609 -10.277 -4.186 1.00 0.00 N ATOM 304 CA ALA A 18 -0.345 -9.199 -4.421 1.00 0.00 C ATOM 305 C ALA A 18 -0.578 -8.355 -3.168 1.00 0.00 C ATOM 306 O ALA A 18 -0.442 -7.131 -3.205 1.00 0.00 O ATOM 307 CB ALA A 18 -1.664 -9.766 -4.924 1.00 0.00 C ATOM 0 H ALA A 18 0.270 -11.201 -4.454 1.00 0.00 H new ATOM 0 HA ALA A 18 0.082 -8.545 -5.181 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.368 -8.952 -5.096 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.497 -10.304 -5.857 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.074 -10.449 -4.180 1.00 0.00 H new ATOM 313 N THR A 19 -0.936 -9.003 -2.065 1.00 0.00 N ATOM 314 CA THR A 19 -1.191 -8.289 -0.816 1.00 0.00 C ATOM 315 C THR A 19 0.086 -7.658 -0.267 1.00 0.00 C ATOM 316 O THR A 19 0.057 -6.554 0.270 1.00 0.00 O ATOM 317 CB THR A 19 -1.796 -9.227 0.229 1.00 0.00 C ATOM 318 OG1 THR A 19 -2.962 -9.855 -0.277 1.00 0.00 O ATOM 319 CG2 THR A 19 -2.175 -8.525 1.515 1.00 0.00 C ATOM 0 H THR A 19 -1.056 -10.014 -2.008 1.00 0.00 H new ATOM 0 HA THR A 19 -1.903 -7.493 -1.034 1.00 0.00 H new ATOM 0 HB THR A 19 -1.017 -9.957 0.448 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.739 -10.758 -0.586 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.598 -9.248 2.213 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.288 -8.070 1.956 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.912 -7.751 1.303 1.00 0.00 H new ATOM 327 N PHE A 20 1.200 -8.367 -0.400 1.00 0.00 N ATOM 328 CA PHE A 20 2.486 -7.877 0.089 1.00 0.00 C ATOM 329 C PHE A 20 2.868 -6.559 -0.582 1.00 0.00 C ATOM 330 O PHE A 20 3.140 -5.564 0.090 1.00 0.00 O ATOM 331 CB PHE A 20 3.579 -8.920 -0.153 1.00 0.00 C ATOM 332 CG PHE A 20 4.926 -8.512 0.370 1.00 0.00 C ATOM 333 CD1 PHE A 20 5.124 -8.305 1.726 1.00 0.00 C ATOM 334 CD2 PHE A 20 5.994 -8.333 -0.494 1.00 0.00 C ATOM 335 CE1 PHE A 20 6.363 -7.930 2.210 1.00 0.00 C ATOM 336 CE2 PHE A 20 7.236 -7.957 -0.016 1.00 0.00 C ATOM 337 CZ PHE A 20 7.420 -7.756 1.338 1.00 0.00 C ATOM 0 H PHE A 20 1.240 -9.285 -0.843 1.00 0.00 H new ATOM 0 HA PHE A 20 2.390 -7.700 1.160 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.285 -9.858 0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.657 -9.111 -1.223 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.301 -8.438 2.412 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.855 -8.489 -1.554 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.505 -7.773 3.269 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.060 -7.821 -0.700 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.389 -7.463 1.714 1.00 0.00 H new ATOM 347 N LEU A 21 2.890 -6.557 -1.909 1.00 0.00 N ATOM 348 CA LEU A 21 3.239 -5.357 -2.660 1.00 0.00 C ATOM 349 C LEU A 21 2.191 -4.268 -2.456 1.00 0.00 C ATOM 350 O LEU A 21 2.521 -3.115 -2.181 1.00 0.00 O ATOM 351 CB LEU A 21 3.377 -5.680 -4.149 1.00 0.00 C ATOM 352 CG LEU A 21 2.154 -6.347 -4.784 1.00 0.00 C ATOM 353 CD1 LEU A 21 1.212 -5.298 -5.356 1.00 0.00 C ATOM 354 CD2 LEU A 21 2.582 -7.327 -5.865 1.00 0.00 C ATOM 0 H LEU A 21 2.671 -7.369 -2.486 1.00 0.00 H new ATOM 0 HA LEU A 21 4.196 -4.991 -2.289 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.588 -4.756 -4.687 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.239 -6.333 -4.285 1.00 0.00 H new ATOM 0 HG LEU A 21 1.623 -6.901 -4.010 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.348 -5.790 -5.803 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.879 -4.634 -4.558 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.733 -4.717 -6.117 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.700 -7.791 -6.305 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.137 -6.796 -6.639 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.217 -8.097 -5.427 1.00 0.00 H new ATOM 366 N PHE A 22 0.924 -4.647 -2.597 1.00 0.00 N ATOM 367 CA PHE A 22 -0.184 -3.710 -2.434 1.00 0.00 C ATOM 368 C PHE A 22 -0.108 -2.982 -1.094 1.00 0.00 C ATOM 369 O PHE A 22 -0.105 -1.755 -1.047 1.00 0.00 O ATOM 370 CB PHE A 22 -1.521 -4.444 -2.550 1.00 0.00 C ATOM 371 CG PHE A 22 -2.013 -4.577 -3.964 1.00 0.00 C ATOM 372 CD1 PHE A 22 -1.977 -3.495 -4.829 1.00 0.00 C ATOM 373 CD2 PHE A 22 -2.511 -5.783 -4.428 1.00 0.00 C ATOM 374 CE1 PHE A 22 -2.428 -3.613 -6.130 1.00 0.00 C ATOM 375 CE2 PHE A 22 -2.963 -5.909 -5.727 1.00 0.00 C ATOM 376 CZ PHE A 22 -2.921 -4.822 -6.579 1.00 0.00 C ATOM 0 H PHE A 22 0.638 -5.599 -2.824 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.109 -2.968 -3.229 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.419 -5.438 -2.114 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.270 -3.913 -1.962 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.592 -2.548 -4.482 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.546 -6.636 -3.766 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.395 -2.762 -6.794 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.349 -6.855 -6.076 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.274 -4.918 -7.595 1.00 0.00 H new ATOM 386 N VAL A 23 -0.060 -3.748 -0.006 1.00 0.00 N ATOM 387 CA VAL A 23 -0.002 -3.183 1.333 1.00 0.00 C ATOM 388 C VAL A 23 1.237 -2.315 1.529 1.00 0.00 C ATOM 389 O VAL A 23 1.144 -1.195 2.024 1.00 0.00 O ATOM 390 CB VAL A 23 -0.018 -4.293 2.402 1.00 0.00 C ATOM 391 CG1 VAL A 23 -1.231 -5.193 2.222 1.00 0.00 C ATOM 392 CG2 VAL A 23 1.262 -5.112 2.366 1.00 0.00 C ATOM 0 H VAL A 23 -0.060 -4.768 -0.030 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.887 -2.556 1.447 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.082 -3.813 3.379 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.224 -5.970 2.986 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.141 -4.600 2.315 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.198 -5.654 1.235 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.220 -5.887 3.132 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.369 -5.576 1.386 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.116 -4.461 2.555 1.00 0.00 H new ATOM 402 N LEU A 24 2.394 -2.831 1.139 1.00 0.00 N ATOM 403 CA LEU A 24 3.642 -2.088 1.276 1.00 0.00 C ATOM 404 C LEU A 24 3.518 -0.698 0.655 1.00 0.00 C ATOM 405 O LEU A 24 3.530 0.316 1.360 1.00 0.00 O ATOM 406 CB LEU A 24 4.790 -2.854 0.615 1.00 0.00 C ATOM 407 CG LEU A 24 6.150 -2.689 1.292 1.00 0.00 C ATOM 408 CD1 LEU A 24 6.598 -1.238 1.234 1.00 0.00 C ATOM 409 CD2 LEU A 24 6.085 -3.173 2.733 1.00 0.00 C ATOM 0 H LEU A 24 2.496 -3.758 0.726 1.00 0.00 H new ATOM 0 HA LEU A 24 3.855 -1.974 2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.536 -3.914 0.596 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.875 -2.528 -0.422 1.00 0.00 H new ATOM 0 HG LEU A 24 6.881 -3.295 0.758 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.568 -1.137 1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.679 -0.924 0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.868 -0.611 1.747 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.061 -3.049 3.203 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.343 -2.591 3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.805 -4.226 2.751 1.00 0.00 H new ATOM 421 N ALA A 25 3.389 -0.659 -0.667 1.00 0.00 N ATOM 422 CA ALA A 25 3.253 0.602 -1.383 1.00 0.00 C ATOM 423 C ALA A 25 2.016 1.363 -0.919 1.00 0.00 C ATOM 424 O ALA A 25 1.951 2.586 -1.031 1.00 0.00 O ATOM 425 CB ALA A 25 3.191 0.353 -2.882 1.00 0.00 C ATOM 0 H ALA A 25 3.376 -1.486 -1.263 1.00 0.00 H new ATOM 0 HA ALA A 25 4.128 1.214 -1.164 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.089 1.304 -3.405 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.105 -0.144 -3.206 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.334 -0.280 -3.111 1.00 0.00 H new ATOM 431 N LEU A 26 1.037 0.634 -0.394 1.00 0.00 N ATOM 432 CA LEU A 26 -0.193 1.234 0.093 1.00 0.00 C ATOM 433 C LEU A 26 0.091 2.132 1.297 1.00 0.00 C ATOM 434 O LEU A 26 -0.273 3.307 1.305 1.00 0.00 O ATOM 435 CB LEU A 26 -1.190 0.125 0.445 1.00 0.00 C ATOM 436 CG LEU A 26 -2.331 0.509 1.382 1.00 0.00 C ATOM 437 CD1 LEU A 26 -1.850 0.548 2.823 1.00 0.00 C ATOM 438 CD2 LEU A 26 -2.934 1.845 0.973 1.00 0.00 C ATOM 0 H LEU A 26 1.076 -0.381 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.629 1.861 -0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.622 -0.253 -0.482 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.638 -0.699 0.898 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.109 -0.250 1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.678 0.824 3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.475 -0.435 3.108 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.051 1.283 2.920 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.746 2.101 1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.167 2.619 1.016 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.321 1.774 -0.043 1.00 0.00 H new ATOM 450 N LEU A 27 0.747 1.572 2.311 1.00 0.00 N ATOM 451 CA LEU A 27 1.086 2.322 3.514 1.00 0.00 C ATOM 452 C LEU A 27 2.033 3.474 3.190 1.00 0.00 C ATOM 453 O LEU A 27 1.854 4.592 3.672 1.00 0.00 O ATOM 454 CB LEU A 27 1.735 1.401 4.555 1.00 0.00 C ATOM 455 CG LEU A 27 0.786 0.790 5.596 1.00 0.00 C ATOM 456 CD1 LEU A 27 -0.249 1.803 6.067 1.00 0.00 C ATOM 457 CD2 LEU A 27 0.119 -0.466 5.056 1.00 0.00 C ATOM 0 H LEU A 27 1.054 0.599 2.322 1.00 0.00 H new ATOM 0 HA LEU A 27 0.162 2.732 3.923 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.238 0.589 4.030 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.505 1.965 5.081 1.00 0.00 H new ATOM 0 HG LEU A 27 1.384 0.506 6.462 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.905 1.338 6.803 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.257 2.656 6.519 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.841 2.141 5.216 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.548 -0.878 5.813 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.455 -0.218 4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.881 -1.203 4.804 1.00 0.00 H new ATOM 468 N ILE A 28 3.046 3.192 2.374 1.00 0.00 N ATOM 469 CA ILE A 28 4.025 4.206 1.996 1.00 0.00 C ATOM 470 C ILE A 28 3.369 5.344 1.220 1.00 0.00 C ATOM 471 O ILE A 28 3.459 6.508 1.608 1.00 0.00 O ATOM 472 CB ILE A 28 5.162 3.602 1.147 1.00 0.00 C ATOM 473 CG1 ILE A 28 5.817 2.437 1.889 1.00 0.00 C ATOM 474 CG2 ILE A 28 6.197 4.666 0.804 1.00 0.00 C ATOM 475 CD1 ILE A 28 6.522 2.851 3.163 1.00 0.00 C ATOM 0 H ILE A 28 3.209 2.273 1.963 1.00 0.00 H new ATOM 0 HA ILE A 28 4.445 4.600 2.921 1.00 0.00 H new ATOM 0 HB ILE A 28 4.737 3.226 0.217 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.055 1.696 2.130 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.535 1.953 1.227 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.991 4.221 0.205 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.721 5.467 0.239 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.620 5.072 1.723 1.00 0.00 H new ATOM 0 HD11 ILE A 28 6.963 1.974 3.636 1.00 0.00 H new ATOM 0 HD12 ILE A 28 7.307 3.570 2.927 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.804 3.308 3.844 1.00 0.00 H new ATOM 487 N HIS A 29 2.716 5.000 0.119 1.00 0.00 N ATOM 488 CA HIS A 29 2.048 5.991 -0.715 1.00 0.00 C ATOM 489 C HIS A 29 0.949 6.716 0.057 1.00 0.00 C ATOM 490 O HIS A 29 0.763 7.916 -0.095 1.00 0.00 O ATOM 491 CB HIS A 29 1.455 5.322 -1.955 1.00 0.00 C ATOM 492 CG HIS A 29 2.484 4.901 -2.959 1.00 0.00 C ATOM 493 ND1 HIS A 29 3.840 4.947 -2.710 1.00 0.00 N ATOM 494 CD2 HIS A 29 2.349 4.421 -4.218 1.00 0.00 C ATOM 495 CE1 HIS A 29 4.494 4.515 -3.774 1.00 0.00 C ATOM 496 NE2 HIS A 29 3.614 4.190 -4.702 1.00 0.00 N ATOM 0 H HIS A 29 2.634 4.041 -0.218 1.00 0.00 H new ATOM 0 HA HIS A 29 2.792 6.727 -1.021 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.881 4.448 -1.647 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.756 6.011 -2.430 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.421 4.251 -4.743 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.567 4.441 -3.868 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.837 3.826 -5.629 1.00 0.00 H new ATOM 505 N PHE A 30 0.220 5.974 0.875 1.00 0.00 N ATOM 506 CA PHE A 30 -0.876 6.535 1.658 1.00 0.00 C ATOM 507 C PHE A 30 -0.395 7.624 2.615 1.00 0.00 C ATOM 508 O PHE A 30 -0.953 8.718 2.641 1.00 0.00 O ATOM 509 CB PHE A 30 -1.582 5.429 2.447 1.00 0.00 C ATOM 510 CG PHE A 30 -2.749 5.916 3.257 1.00 0.00 C ATOM 511 CD1 PHE A 30 -3.887 6.401 2.633 1.00 0.00 C ATOM 512 CD2 PHE A 30 -2.708 5.891 4.641 1.00 0.00 C ATOM 513 CE1 PHE A 30 -4.963 6.851 3.374 1.00 0.00 C ATOM 514 CE2 PHE A 30 -3.780 6.339 5.389 1.00 0.00 C ATOM 515 CZ PHE A 30 -4.909 6.820 4.755 1.00 0.00 C ATOM 0 H PHE A 30 0.367 4.975 1.016 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.576 6.991 0.958 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.927 4.663 1.752 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.862 4.954 3.113 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.934 6.428 1.554 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.827 5.517 5.142 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.844 7.226 2.875 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.735 6.313 6.468 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.748 7.171 5.337 1.00 0.00 H new ATOM 525 N ILE A 31 0.627 7.328 3.409 1.00 0.00 N ATOM 526 CA ILE A 31 1.145 8.300 4.364 1.00 0.00 C ATOM 527 C ILE A 31 1.813 9.477 3.672 1.00 0.00 C ATOM 528 O ILE A 31 1.518 10.633 3.974 1.00 0.00 O ATOM 529 CB ILE A 31 2.144 7.661 5.338 1.00 0.00 C ATOM 530 CG1 ILE A 31 3.222 6.875 4.588 1.00 0.00 C ATOM 531 CG2 ILE A 31 1.408 6.766 6.308 1.00 0.00 C ATOM 532 CD1 ILE A 31 4.502 7.654 4.377 1.00 0.00 C ATOM 0 H ILE A 31 1.110 6.430 3.411 1.00 0.00 H new ATOM 0 HA ILE A 31 0.282 8.663 4.922 1.00 0.00 H new ATOM 0 HB ILE A 31 2.643 8.455 5.894 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.448 5.964 5.142 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.829 6.569 3.619 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.120 6.314 6.998 1.00 0.00 H new ATOM 0 HG22 ILE A 31 0.683 7.356 6.869 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.889 5.982 5.757 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.220 7.035 3.839 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.290 8.552 3.796 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.919 7.937 5.343 1.00 0.00 H new ATOM 544 N LEU A 32 2.719 9.185 2.751 1.00 0.00 N ATOM 545 CA LEU A 32 3.424 10.242 2.035 1.00 0.00 C ATOM 546 C LEU A 32 2.441 11.120 1.266 1.00 0.00 C ATOM 547 O LEU A 32 2.460 12.343 1.398 1.00 0.00 O ATOM 548 CB LEU A 32 4.485 9.661 1.092 1.00 0.00 C ATOM 549 CG LEU A 32 3.960 8.783 -0.048 1.00 0.00 C ATOM 550 CD1 LEU A 32 3.581 9.635 -1.252 1.00 0.00 C ATOM 551 CD2 LEU A 32 5.007 7.749 -0.439 1.00 0.00 C ATOM 0 H LEU A 32 2.983 8.237 2.483 1.00 0.00 H new ATOM 0 HA LEU A 32 3.935 10.862 2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.049 10.487 0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.186 9.073 1.684 1.00 0.00 H new ATOM 0 HG LEU A 32 3.066 8.264 0.299 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.211 8.992 -2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.803 10.343 -0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.457 10.180 -1.602 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.623 7.131 -1.250 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.914 8.256 -0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.235 7.119 0.421 1.00 0.00 H new ATOM 563 N LEU A 33 1.574 10.497 0.475 1.00 0.00 N ATOM 564 CA LEU A 33 0.582 11.239 -0.294 1.00 0.00 C ATOM 565 C LEU A 33 -0.371 11.983 0.644 1.00 0.00 C ATOM 566 O LEU A 33 -0.585 13.187 0.499 1.00 0.00 O ATOM 567 CB LEU A 33 -0.172 10.289 -1.249 1.00 0.00 C ATOM 568 CG LEU A 33 -1.696 10.201 -1.084 1.00 0.00 C ATOM 569 CD1 LEU A 33 -2.349 9.863 -2.414 1.00 0.00 C ATOM 570 CD2 LEU A 33 -2.059 9.160 -0.036 1.00 0.00 C ATOM 0 H LEU A 33 1.538 9.485 0.350 1.00 0.00 H new ATOM 0 HA LEU A 33 1.087 11.987 -0.905 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.041 10.598 -2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.241 9.288 -1.126 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.066 11.170 -0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.430 9.803 -2.284 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.113 10.639 -3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.973 8.904 -2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.143 9.111 0.068 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.680 8.186 -0.344 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.615 9.436 0.920 1.00 0.00 H new ATOM 582 N SER A 34 -0.934 11.260 1.611 1.00 0.00 N ATOM 583 CA SER A 34 -1.855 11.855 2.576 1.00 0.00 C ATOM 584 C SER A 34 -1.163 12.936 3.397 1.00 0.00 C ATOM 585 O SER A 34 -1.446 14.122 3.241 1.00 0.00 O ATOM 586 CB SER A 34 -2.425 10.787 3.513 1.00 0.00 C ATOM 587 OG SER A 34 -3.171 9.820 2.796 1.00 0.00 O ATOM 0 H SER A 34 -0.768 10.263 1.746 1.00 0.00 H new ATOM 0 HA SER A 34 -2.672 12.308 2.014 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.611 10.298 4.049 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.061 11.259 4.262 1.00 0.00 H new ATOM 0 HG SER A 34 -2.634 9.008 2.687 1.00 0.00 H new ATOM 593 N THR A 35 -0.259 12.513 4.283 1.00 0.00 N ATOM 594 CA THR A 35 0.474 13.440 5.146 1.00 0.00 C ATOM 595 C THR A 35 0.948 14.674 4.380 1.00 0.00 C ATOM 596 O THR A 35 0.863 15.797 4.881 1.00 0.00 O ATOM 597 CB THR A 35 1.672 12.732 5.780 1.00 0.00 C ATOM 598 OG1 THR A 35 1.273 11.516 6.387 1.00 0.00 O ATOM 599 CG2 THR A 35 2.370 13.565 6.834 1.00 0.00 C ATOM 0 H THR A 35 -0.017 11.532 4.421 1.00 0.00 H new ATOM 0 HA THR A 35 -0.210 13.773 5.927 1.00 0.00 H new ATOM 0 HB THR A 35 2.369 12.554 4.961 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.385 10.780 5.750 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.210 13.004 7.243 1.00 0.00 H new ATOM 0 HG22 THR A 35 2.735 14.489 6.385 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.668 13.803 7.634 1.00 0.00 H new ATOM 607 N GLU A 36 1.449 14.461 3.167 1.00 0.00 N ATOM 608 CA GLU A 36 1.937 15.561 2.343 1.00 0.00 C ATOM 609 C GLU A 36 0.810 16.528 2.000 1.00 0.00 C ATOM 610 O GLU A 36 0.959 17.742 2.140 1.00 0.00 O ATOM 611 CB GLU A 36 2.573 15.024 1.058 1.00 0.00 C ATOM 612 CG GLU A 36 3.110 16.113 0.143 1.00 0.00 C ATOM 613 CD GLU A 36 2.084 16.579 -0.872 1.00 0.00 C ATOM 614 OE1 GLU A 36 1.522 15.722 -1.586 1.00 0.00 O ATOM 615 OE2 GLU A 36 1.841 17.802 -0.951 1.00 0.00 O ATOM 0 H GLU A 36 1.527 13.541 2.734 1.00 0.00 H new ATOM 0 HA GLU A 36 2.692 16.100 2.915 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.387 14.348 1.320 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.833 14.437 0.514 1.00 0.00 H new ATOM 0 HG2 GLU A 36 3.432 16.963 0.745 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.991 15.741 -0.380 1.00 0.00 H new ATOM 622 N ARG A 37 -0.317 15.985 1.552 1.00 0.00 N ATOM 623 CA ARG A 37 -1.468 16.806 1.192 1.00 0.00 C ATOM 624 C ARG A 37 -2.017 17.529 2.417 1.00 0.00 C ATOM 625 O ARG A 37 -2.478 18.669 2.326 1.00 0.00 O ATOM 626 CB ARG A 37 -2.559 15.941 0.560 1.00 0.00 C ATOM 627 CG ARG A 37 -3.288 16.623 -0.587 1.00 0.00 C ATOM 628 CD ARG A 37 -2.376 16.819 -1.787 1.00 0.00 C ATOM 629 NE ARG A 37 -3.130 16.940 -3.033 1.00 0.00 N ATOM 630 CZ ARG A 37 -3.631 15.903 -3.700 1.00 0.00 C ATOM 631 NH1 ARG A 37 -3.463 14.667 -3.246 1.00 0.00 N ATOM 632 NH2 ARG A 37 -4.304 16.101 -4.826 1.00 0.00 N ATOM 0 H ARG A 37 -0.458 14.982 1.430 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.144 17.552 0.466 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.112 15.016 0.197 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.283 15.666 1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.151 16.024 -0.878 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.668 17.589 -0.255 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.771 17.714 -1.641 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.687 15.977 -1.860 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.281 17.874 -3.414 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.947 14.507 -2.381 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.850 13.877 -3.762 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.437 17.048 -5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.688 15.306 -5.337 1.00 0.00 H new ATOM 646 N PHE A 38 -1.961 16.860 3.564 1.00 0.00 N ATOM 647 CA PHE A 38 -2.448 17.436 4.809 1.00 0.00 C ATOM 648 C PHE A 38 -1.657 18.688 5.167 1.00 0.00 C ATOM 649 O PHE A 38 -2.194 19.794 5.161 1.00 0.00 O ATOM 650 CB PHE A 38 -2.350 16.414 5.944 1.00 0.00 C ATOM 651 CG PHE A 38 -3.562 15.536 6.066 1.00 0.00 C ATOM 652 CD1 PHE A 38 -4.835 16.085 6.080 1.00 0.00 C ATOM 653 CD2 PHE A 38 -3.429 14.159 6.166 1.00 0.00 C ATOM 654 CE1 PHE A 38 -5.952 15.278 6.192 1.00 0.00 C ATOM 655 CE2 PHE A 38 -4.543 13.348 6.279 1.00 0.00 C ATOM 656 CZ PHE A 38 -5.806 13.908 6.292 1.00 0.00 C ATOM 0 H PHE A 38 -1.582 15.917 3.656 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.494 17.711 4.671 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.472 15.788 5.784 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.197 16.942 6.885 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.955 17.155 6.003 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.444 13.715 6.155 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.938 15.718 6.201 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.426 12.277 6.357 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.677 13.276 6.380 1.00 0.00 H new ATOM 666 N ASN A 39 -0.374 18.505 5.471 1.00 0.00 N ATOM 667 CA ASN A 39 0.496 19.622 5.829 1.00 0.00 C ATOM 668 C ASN A 39 0.561 20.654 4.701 1.00 0.00 C ATOM 669 O ASN A 39 0.904 21.818 4.925 1.00 0.00 O ATOM 670 CB ASN A 39 1.903 19.113 6.146 1.00 0.00 C ATOM 671 CG ASN A 39 2.053 18.692 7.595 1.00 0.00 C ATOM 672 OD1 ASN A 39 1.311 19.145 8.465 1.00 0.00 O ATOM 673 ND2 ASN A 39 3.019 17.820 7.860 1.00 0.00 N ATOM 0 H ASN A 39 0.086 17.594 5.477 1.00 0.00 H new ATOM 0 HA ASN A 39 0.078 20.104 6.712 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.135 18.267 5.499 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.628 19.895 5.921 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.169 17.500 8.817 1.00 0.00 H new ATOM 0 HD22 ASN A 39 3.611 17.470 7.107 1.00 0.00 H new ATOM 680 N TRP A 40 0.210 20.220 3.494 1.00 0.00 N ATOM 681 CA TRP A 40 0.210 21.091 2.325 1.00 0.00 C ATOM 682 C TRP A 40 -0.882 22.130 2.474 1.00 0.00 C ATOM 683 O TRP A 40 -0.613 23.304 2.727 1.00 0.00 O ATOM 684 CB TRP A 40 0.001 20.279 1.043 1.00 0.00 C ATOM 685 CG TRP A 40 -0.063 21.121 -0.194 1.00 0.00 C ATOM 686 CD1 TRP A 40 0.820 22.092 -0.572 1.00 0.00 C ATOM 687 CD2 TRP A 40 -1.065 21.070 -1.216 1.00 0.00 C ATOM 688 NE1 TRP A 40 0.429 22.646 -1.767 1.00 0.00 N ATOM 689 CE2 TRP A 40 -0.726 22.035 -2.183 1.00 0.00 C ATOM 690 CE3 TRP A 40 -2.216 20.301 -1.409 1.00 0.00 C ATOM 691 CZ2 TRP A 40 -1.495 22.251 -3.323 1.00 0.00 C ATOM 692 CZ3 TRP A 40 -2.979 20.515 -2.541 1.00 0.00 C ATOM 693 CH2 TRP A 40 -2.616 21.483 -3.486 1.00 0.00 C ATOM 0 H TRP A 40 -0.080 19.262 3.300 1.00 0.00 H new ATOM 0 HA TRP A 40 1.177 21.589 2.254 1.00 0.00 H new ATOM 0 HB2 TRP A 40 0.814 19.560 0.942 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -0.922 19.707 1.131 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.697 22.382 -0.013 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.918 23.391 -2.264 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.504 19.552 -0.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -1.217 22.997 -4.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -3.870 19.926 -2.700 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -3.233 21.626 -4.361 1.00 0.00 H new ATOM 704 N LEU A 41 -2.123 21.675 2.359 1.00 0.00 N ATOM 705 CA LEU A 41 -3.261 22.556 2.529 1.00 0.00 C ATOM 706 C LEU A 41 -3.273 23.081 3.960 1.00 0.00 C ATOM 707 O LEU A 41 -3.946 24.065 4.270 1.00 0.00 O ATOM 708 CB LEU A 41 -4.565 21.814 2.226 1.00 0.00 C ATOM 709 CG LEU A 41 -5.833 22.664 2.331 1.00 0.00 C ATOM 710 CD1 LEU A 41 -6.321 23.068 0.948 1.00 0.00 C ATOM 711 CD2 LEU A 41 -6.920 21.912 3.083 1.00 0.00 C ATOM 0 H LEU A 41 -2.362 20.706 2.150 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.178 23.391 1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.505 21.401 1.219 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.653 20.971 2.911 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.594 23.569 2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.223 23.672 1.043 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.548 23.648 0.444 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.542 22.174 0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.814 22.533 3.147 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -7.157 20.989 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.570 21.675 4.088 1.00 0.00 H new ATOM 723 N GLU A 42 -2.508 22.415 4.829 1.00 0.00 N ATOM 724 CA GLU A 42 -2.418 22.809 6.221 1.00 0.00 C ATOM 725 C GLU A 42 -1.817 24.204 6.343 1.00 0.00 C ATOM 726 O GLU A 42 -2.508 25.165 6.681 1.00 0.00 O ATOM 727 CB GLU A 42 -1.572 21.818 7.018 1.00 0.00 C ATOM 728 CG GLU A 42 -1.433 22.180 8.489 1.00 0.00 C ATOM 729 CD GLU A 42 -2.257 21.282 9.390 1.00 0.00 C ATOM 730 OE1 GLU A 42 -2.260 20.055 9.164 1.00 0.00 O ATOM 731 OE2 GLU A 42 -2.901 21.809 10.323 1.00 0.00 O ATOM 0 H GLU A 42 -1.945 21.601 4.584 1.00 0.00 H new ATOM 0 HA GLU A 42 -3.428 22.815 6.630 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.017 20.826 6.937 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.579 21.759 6.572 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.384 22.115 8.778 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.740 23.216 8.635 1.00 0.00 H new