USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 133 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 Set 1.1: A 15 CYS SG : rot -164:sc= -0.942 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -7.89! C(o=-13!,f=-12!) USER MOD Set 1.3: A 34 CYS SG : rot 158:sc= 0.877 USER MOD Set 1.4: A 37 CYS SG : rot -47:sc= -4.71! USER MOD Single : A 14 THR OG1 : rot -31:sc= 0.027 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0.048) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.063 -9.486 -4.482 1.00 0.00 N ATOM 188 CA THR A 14 -3.611 -10.843 -4.204 1.00 0.00 C ATOM 189 C THR A 14 -2.315 -11.151 -4.945 1.00 0.00 C ATOM 190 O THR A 14 -1.752 -10.288 -5.620 1.00 0.00 O ATOM 191 CB THR A 14 -4.690 -11.853 -4.601 1.00 0.00 C ATOM 192 OG1 THR A 14 -4.918 -11.820 -5.999 1.00 0.00 O ATOM 193 CG2 THR A 14 -6.016 -11.613 -3.914 1.00 0.00 C ATOM 0 HA THR A 14 -3.422 -10.922 -3.133 1.00 0.00 H new ATOM 0 HB THR A 14 -4.307 -12.824 -4.286 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.761 -10.913 -6.335 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.736 -12.364 -4.240 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.884 -11.682 -2.834 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.385 -10.620 -4.172 1.00 0.00 H new ATOM 201 N CYS A 15 -1.845 -12.386 -4.810 1.00 0.00 N ATOM 202 CA CYS A 15 -0.614 -12.816 -5.463 1.00 0.00 C ATOM 203 C CYS A 15 -0.879 -13.211 -6.916 1.00 0.00 C ATOM 204 O CYS A 15 -1.855 -13.903 -7.209 1.00 0.00 O ATOM 205 CB CYS A 15 -0.008 -13.996 -4.702 1.00 0.00 C ATOM 206 SG CYS A 15 1.554 -14.603 -5.383 1.00 0.00 S ATOM 0 H CYS A 15 -2.299 -13.109 -4.252 1.00 0.00 H new ATOM 0 HA CYS A 15 0.090 -11.983 -5.457 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.153 -13.700 -3.665 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.728 -14.814 -4.692 1.00 0.00 H new ATOM 0 HG CYS A 15 1.809 -15.783 -4.900 1.00 0.00 H new ATOM 211 N PRO A 16 -0.012 -12.778 -7.850 1.00 0.00 N ATOM 212 CA PRO A 16 -0.167 -13.096 -9.275 1.00 0.00 C ATOM 213 C PRO A 16 -0.024 -14.587 -9.556 1.00 0.00 C ATOM 214 O PRO A 16 -0.617 -15.111 -10.499 1.00 0.00 O ATOM 215 CB PRO A 16 0.967 -12.313 -9.946 1.00 0.00 C ATOM 216 CG PRO A 16 1.968 -12.087 -8.867 1.00 0.00 C ATOM 217 CD PRO A 16 1.180 -11.949 -7.596 1.00 0.00 C ATOM 0 HA PRO A 16 -1.158 -12.831 -9.643 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.399 -12.875 -10.774 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.607 -11.369 -10.355 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.669 -12.920 -8.804 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.556 -11.190 -9.061 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.742 -12.305 -6.733 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.914 -10.911 -7.397 1.00 0.00 H new ATOM 225 N ASN A 17 0.770 -15.266 -8.735 1.00 0.00 N ATOM 226 CA ASN A 17 0.994 -16.699 -8.895 1.00 0.00 C ATOM 227 C ASN A 17 0.248 -17.506 -7.830 1.00 0.00 C ATOM 228 O ASN A 17 0.196 -18.733 -7.899 1.00 0.00 O ATOM 229 CB ASN A 17 2.490 -17.010 -8.832 1.00 0.00 C ATOM 230 CG ASN A 17 2.935 -17.938 -9.946 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.498 -19.086 -10.024 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.809 -17.444 -10.815 1.00 0.00 N ATOM 0 H ASN A 17 1.270 -14.847 -7.951 1.00 0.00 H new ATOM 0 HA ASN A 17 0.605 -16.989 -9.871 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.055 -16.079 -8.891 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.724 -17.464 -7.869 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.145 -18.022 -11.585 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.145 -16.486 -10.712 1.00 0.00 H new ATOM 239 N HIS A 18 -0.328 -16.814 -6.849 1.00 0.00 N ATOM 240 CA HIS A 18 -1.067 -17.477 -5.780 1.00 0.00 C ATOM 241 C HIS A 18 -2.427 -16.816 -5.570 1.00 0.00 C ATOM 242 O HIS A 18 -2.613 -16.048 -4.625 1.00 0.00 O ATOM 243 CB HIS A 18 -0.269 -17.448 -4.474 1.00 0.00 C ATOM 244 CG HIS A 18 0.955 -18.307 -4.494 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.199 -17.792 -4.203 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.069 -19.631 -4.756 1.00 0.00 C ATOM 247 CE1 HIS A 18 3.033 -18.816 -4.289 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.394 -19.947 -4.623 1.00 0.00 N ATOM 0 H HIS A 18 -0.297 -15.797 -6.773 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.224 -18.514 -6.075 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.024 -16.420 -4.261 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.915 -17.771 -3.658 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.269 -20.307 -5.019 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.096 -18.749 -4.112 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.815 -20.867 -4.753 1.00 0.00 H new ATOM 256 N PRO A 19 -3.399 -17.107 -6.450 1.00 0.00 N ATOM 257 CA PRO A 19 -4.747 -16.537 -6.351 1.00 0.00 C ATOM 258 C PRO A 19 -5.501 -17.050 -5.130 1.00 0.00 C ATOM 259 O PRO A 19 -6.316 -16.336 -4.546 1.00 0.00 O ATOM 260 CB PRO A 19 -5.430 -17.006 -7.639 1.00 0.00 C ATOM 261 CG PRO A 19 -4.686 -18.233 -8.040 1.00 0.00 C ATOM 262 CD PRO A 19 -3.265 -18.015 -7.603 1.00 0.00 C ATOM 0 HA PRO A 19 -4.724 -15.453 -6.238 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.485 -17.221 -7.471 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.379 -16.242 -8.414 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.109 -19.119 -7.566 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.744 -18.390 -9.117 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.782 -18.951 -7.323 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.664 -17.571 -8.397 1.00 0.00 H new ATOM 270 N ASP A 20 -5.223 -18.292 -4.750 1.00 0.00 N ATOM 271 CA ASP A 20 -5.874 -18.903 -3.596 1.00 0.00 C ATOM 272 C ASP A 20 -5.370 -18.284 -2.296 1.00 0.00 C ATOM 273 O ASP A 20 -6.102 -18.208 -1.309 1.00 0.00 O ATOM 274 CB ASP A 20 -5.628 -20.412 -3.585 1.00 0.00 C ATOM 275 CG ASP A 20 -6.254 -21.108 -4.778 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.425 -20.809 -5.092 1.00 0.00 O ATOM 277 OD2 ASP A 20 -5.573 -21.952 -5.398 1.00 0.00 O ATOM 0 H ASP A 20 -4.551 -18.896 -5.224 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.945 -18.717 -3.674 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.555 -20.602 -3.579 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.033 -20.837 -2.666 1.00 0.00 H new ATOM 282 N ALA A 21 -4.115 -17.843 -2.303 1.00 0.00 N ATOM 283 CA ALA A 21 -3.515 -17.230 -1.125 1.00 0.00 C ATOM 284 C ALA A 21 -3.747 -15.723 -1.113 1.00 0.00 C ATOM 285 O ALA A 21 -4.371 -15.175 -2.022 1.00 0.00 O ATOM 286 CB ALA A 21 -2.026 -17.539 -1.072 1.00 0.00 C ATOM 0 H ALA A 21 -3.495 -17.899 -3.111 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.994 -17.651 -0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.589 -17.075 -0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.880 -18.618 -1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.541 -17.145 -1.965 1.00 0.00 H new ATOM 292 N ILE A 22 -3.243 -15.059 -0.078 1.00 0.00 N ATOM 293 CA ILE A 22 -3.398 -13.616 0.049 1.00 0.00 C ATOM 294 C ILE A 22 -2.190 -12.992 0.742 1.00 0.00 C ATOM 295 O ILE A 22 -1.824 -13.385 1.850 1.00 0.00 O ATOM 296 CB ILE A 22 -4.675 -13.254 0.835 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.883 -11.740 0.851 1.00 0.00 C ATOM 298 CG2 ILE A 22 -4.600 -13.800 2.253 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.331 -11.327 0.699 1.00 0.00 C ATOM 0 H ILE A 22 -2.725 -15.497 0.683 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.479 -13.216 -0.962 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.529 -13.712 0.336 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.495 -11.338 1.787 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.300 -11.293 0.046 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.509 -13.535 2.793 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.500 -14.885 2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.737 -13.371 2.763 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.403 -10.240 0.719 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.718 -11.699 -0.250 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.916 -11.745 1.518 1.00 0.00 H new ATOM 311 N LEU A 23 -1.578 -12.013 0.083 1.00 0.00 N ATOM 312 CA LEU A 23 -0.414 -11.331 0.636 1.00 0.00 C ATOM 313 C LEU A 23 -0.800 -10.521 1.872 1.00 0.00 C ATOM 314 O LEU A 23 -1.411 -9.458 1.763 1.00 0.00 O ATOM 315 CB LEU A 23 0.209 -10.411 -0.418 1.00 0.00 C ATOM 316 CG LEU A 23 1.519 -10.924 -1.020 1.00 0.00 C ATOM 317 CD1 LEU A 23 1.341 -11.257 -2.494 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.630 -9.902 -0.835 1.00 0.00 C ATOM 0 H LEU A 23 -1.869 -11.675 -0.834 1.00 0.00 H new ATOM 0 HA LEU A 23 0.317 -12.084 0.929 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.511 -10.263 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.389 -9.435 0.032 1.00 0.00 H new ATOM 0 HG LEU A 23 1.800 -11.837 -0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.285 -11.620 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.578 -12.028 -2.603 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.032 -10.362 -3.034 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.553 -10.285 -1.270 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.355 -8.971 -1.331 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.780 -9.716 0.228 1.00 0.00 H new ATOM 330 N VAL A 24 -0.438 -11.029 3.047 1.00 0.00 N ATOM 331 CA VAL A 24 -0.745 -10.350 4.300 1.00 0.00 C ATOM 332 C VAL A 24 -0.147 -8.944 4.318 1.00 0.00 C ATOM 333 O VAL A 24 0.266 -8.423 3.281 1.00 0.00 O ATOM 334 CB VAL A 24 -0.239 -11.169 5.515 1.00 0.00 C ATOM 335 CG1 VAL A 24 1.193 -10.800 5.890 1.00 0.00 C ATOM 336 CG2 VAL A 24 -1.174 -11.005 6.706 1.00 0.00 C ATOM 0 H VAL A 24 0.068 -11.908 3.156 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.829 -10.264 4.375 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.237 -12.219 5.223 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.510 -11.396 6.746 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.853 -10.998 5.045 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.241 -9.742 6.147 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.799 -11.589 7.546 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.223 -9.953 6.988 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.171 -11.356 6.437 1.00 0.00 H new ATOM 464 N ILE A 33 3.216 -9.575 2.482 1.00 0.00 N ATOM 465 CA ILE A 33 3.966 -10.815 2.308 1.00 0.00 C ATOM 466 C ILE A 33 3.041 -11.966 1.914 1.00 0.00 C ATOM 467 O ILE A 33 1.943 -12.097 2.451 1.00 0.00 O ATOM 468 CB ILE A 33 4.720 -11.199 3.600 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.733 -10.114 3.972 1.00 0.00 C ATOM 470 CG2 ILE A 33 5.414 -12.547 3.444 1.00 0.00 C ATOM 471 CD1 ILE A 33 6.899 -10.019 3.013 1.00 0.00 C ATOM 0 HA ILE A 33 4.688 -10.641 1.510 1.00 0.00 H new ATOM 0 HB ILE A 33 3.991 -11.284 4.406 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.224 -9.151 4.008 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.113 -10.312 4.974 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.938 -12.795 4.367 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.672 -13.316 3.230 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.129 -12.495 2.623 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.575 -9.229 3.340 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.433 -10.969 2.994 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.530 -9.790 2.013 1.00 0.00 H new ATOM 483 N CYS A 34 3.488 -12.807 0.982 1.00 0.00 N ATOM 484 CA CYS A 34 2.686 -13.943 0.543 1.00 0.00 C ATOM 485 C CYS A 34 3.091 -15.205 1.302 1.00 0.00 C ATOM 486 O CYS A 34 4.253 -15.603 1.276 1.00 0.00 O ATOM 487 CB CYS A 34 2.858 -14.160 -0.958 1.00 0.00 C ATOM 488 SG CYS A 34 1.778 -15.426 -1.665 1.00 0.00 S ATOM 0 H CYS A 34 4.394 -12.723 0.521 1.00 0.00 H new ATOM 0 HA CYS A 34 1.638 -13.729 0.752 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.674 -13.216 -1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.894 -14.434 -1.156 1.00 0.00 H new ATOM 0 HG CYS A 34 1.644 -15.219 -2.941 1.00 0.00 H new ATOM 493 N PRO A 35 2.140 -15.855 1.995 1.00 0.00 N ATOM 494 CA PRO A 35 2.426 -17.073 2.761 1.00 0.00 C ATOM 495 C PRO A 35 2.847 -18.245 1.879 1.00 0.00 C ATOM 496 O PRO A 35 3.300 -19.274 2.379 1.00 0.00 O ATOM 497 CB PRO A 35 1.099 -17.380 3.462 1.00 0.00 C ATOM 498 CG PRO A 35 0.063 -16.692 2.642 1.00 0.00 C ATOM 499 CD PRO A 35 0.724 -15.461 2.093 1.00 0.00 C ATOM 0 HA PRO A 35 3.262 -16.926 3.445 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.916 -18.454 3.509 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.100 -17.011 4.488 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.291 -17.337 1.838 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.805 -16.432 3.247 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.315 -15.184 1.121 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.589 -14.603 2.752 1.00 0.00 H new ATOM 507 N GLU A 36 2.697 -18.090 0.566 1.00 0.00 N ATOM 508 CA GLU A 36 3.065 -19.147 -0.369 1.00 0.00 C ATOM 509 C GLU A 36 4.471 -18.930 -0.926 1.00 0.00 C ATOM 510 O GLU A 36 5.420 -19.589 -0.499 1.00 0.00 O ATOM 511 CB GLU A 36 2.049 -19.222 -1.508 1.00 0.00 C ATOM 512 CG GLU A 36 0.654 -19.615 -1.053 1.00 0.00 C ATOM 513 CD GLU A 36 0.475 -21.117 -0.951 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.030 -21.719 -0.009 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.220 -21.692 -1.815 1.00 0.00 O ATOM 0 H GLU A 36 2.325 -17.247 0.128 1.00 0.00 H new ATOM 0 HA GLU A 36 3.061 -20.093 0.173 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.001 -18.253 -2.005 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.397 -19.943 -2.248 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.451 -19.162 -0.082 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.079 -19.212 -1.752 1.00 0.00 H new ATOM 522 N CYS A 37 4.609 -18.009 -1.879 1.00 0.00 N ATOM 523 CA CYS A 37 5.914 -17.730 -2.476 1.00 0.00 C ATOM 524 C CYS A 37 6.811 -16.955 -1.516 1.00 0.00 C ATOM 525 O CYS A 37 8.028 -16.919 -1.690 1.00 0.00 O ATOM 526 CB CYS A 37 5.777 -16.940 -3.784 1.00 0.00 C ATOM 527 SG CYS A 37 4.844 -15.404 -3.648 1.00 0.00 S ATOM 0 H CYS A 37 3.842 -17.449 -2.251 1.00 0.00 H new ATOM 0 HA CYS A 37 6.371 -18.696 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.774 -16.710 -4.159 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.296 -17.576 -4.527 1.00 0.00 H new ATOM 0 HG CYS A 37 3.748 -15.619 -2.983 1.00 0.00 H new ATOM 532 N GLY A 38 6.208 -16.325 -0.513 1.00 0.00 N ATOM 533 CA GLY A 38 6.986 -15.554 0.435 1.00 0.00 C ATOM 534 C GLY A 38 7.603 -14.334 -0.213 1.00 0.00 C ATOM 535 O GLY A 38 8.810 -14.111 -0.114 1.00 0.00 O ATOM 0 H GLY A 38 5.203 -16.335 -0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.348 -15.244 1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.773 -16.180 0.856 1.00 0.00 H new ATOM 539 N LEU A 39 6.772 -13.542 -0.885 1.00 0.00 N ATOM 540 CA LEU A 39 7.246 -12.339 -1.558 1.00 0.00 C ATOM 541 C LEU A 39 6.922 -11.103 -0.730 1.00 0.00 C ATOM 542 O LEU A 39 6.263 -11.198 0.301 1.00 0.00 O ATOM 543 CB LEU A 39 6.631 -12.232 -2.960 1.00 0.00 C ATOM 544 CG LEU A 39 5.273 -11.524 -3.037 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.445 -10.102 -3.545 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.315 -12.297 -3.931 1.00 0.00 C ATOM 0 H LEU A 39 5.770 -13.712 -0.977 1.00 0.00 H new ATOM 0 HA LEU A 39 8.329 -12.404 -1.664 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.333 -11.704 -3.605 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.520 -13.238 -3.366 1.00 0.00 H new ATOM 0 HG LEU A 39 4.848 -11.485 -2.034 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.472 -9.613 -3.594 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.095 -9.549 -2.867 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.891 -10.122 -4.539 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.357 -11.778 -3.972 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.732 -12.369 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.168 -13.298 -3.527 1.00 0.00 H new ATOM 558 N VAL A 40 7.392 -9.945 -1.181 1.00 0.00 N ATOM 559 CA VAL A 40 7.146 -8.700 -0.464 1.00 0.00 C ATOM 560 C VAL A 40 6.684 -7.597 -1.411 1.00 0.00 C ATOM 561 O VAL A 40 7.453 -7.114 -2.242 1.00 0.00 O ATOM 562 CB VAL A 40 8.409 -8.221 0.282 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.065 -7.096 1.246 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.073 -9.378 1.015 1.00 0.00 C ATOM 0 H VAL A 40 7.942 -9.843 -2.034 1.00 0.00 H new ATOM 0 HA VAL A 40 6.358 -8.906 0.260 1.00 0.00 H new ATOM 0 HB VAL A 40 9.116 -7.836 -0.453 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.968 -6.771 1.763 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.643 -6.258 0.691 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.337 -7.452 1.975 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.961 -9.018 1.534 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.375 -9.799 1.739 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.359 -10.147 0.298 1.00 0.00 H new