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 -168:sc= -0.312 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -4.33! C(o=-8.6!,f=-8.9!) USER MOD Set 1.3: A 34 CYS SG : rot 165:sc= -0.12 USER MOD Set 1.4: A 37 CYS SG : rot -40:sc= -3.8! USER MOD Single : A 14 THR OG1 : rot -25:sc= 0.425 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.404 -9.248 -4.781 1.00 0.00 N ATOM 188 CA THR A 14 -3.185 -10.673 -4.570 1.00 0.00 C ATOM 189 C THR A 14 -2.005 -11.174 -5.398 1.00 0.00 C ATOM 190 O THR A 14 -1.636 -10.566 -6.402 1.00 0.00 O ATOM 191 CB THR A 14 -4.444 -11.464 -4.928 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.091 -10.895 -6.053 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.452 -11.524 -3.801 1.00 0.00 C ATOM 0 HA THR A 14 -2.956 -10.825 -3.515 1.00 0.00 H new ATOM 0 HB THR A 14 -4.099 -12.476 -5.141 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.857 -9.946 -6.120 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.321 -12.099 -4.120 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.999 -12.003 -2.933 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.763 -10.513 -3.537 1.00 0.00 H new ATOM 201 N CYS A 15 -1.420 -12.287 -4.968 1.00 0.00 N ATOM 202 CA CYS A 15 -0.283 -12.875 -5.665 1.00 0.00 C ATOM 203 C CYS A 15 -0.657 -13.237 -7.103 1.00 0.00 C ATOM 204 O CYS A 15 -1.712 -13.822 -7.346 1.00 0.00 O ATOM 205 CB CYS A 15 0.199 -14.122 -4.924 1.00 0.00 C ATOM 206 SG CYS A 15 1.768 -14.790 -5.527 1.00 0.00 S ATOM 0 H CYS A 15 -1.716 -12.801 -4.138 1.00 0.00 H new ATOM 0 HA CYS A 15 0.521 -12.139 -5.691 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.303 -13.883 -3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.565 -14.895 -5.003 1.00 0.00 H new ATOM 0 HG CYS A 15 1.962 -15.970 -5.017 1.00 0.00 H new ATOM 211 N PRO A 16 0.203 -12.895 -8.079 1.00 0.00 N ATOM 212 CA PRO A 16 -0.052 -13.193 -9.493 1.00 0.00 C ATOM 213 C PRO A 16 -0.025 -14.689 -9.788 1.00 0.00 C ATOM 214 O PRO A 16 -0.574 -15.142 -10.793 1.00 0.00 O ATOM 215 CB PRO A 16 1.092 -12.484 -10.223 1.00 0.00 C ATOM 216 CG PRO A 16 2.177 -12.369 -9.209 1.00 0.00 C ATOM 217 CD PRO A 16 1.487 -12.196 -7.886 1.00 0.00 C ATOM 0 HA PRO A 16 -1.043 -12.861 -9.803 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.421 -13.055 -11.091 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.783 -11.503 -10.585 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.807 -13.259 -9.208 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.826 -11.520 -9.425 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.064 -12.633 -7.071 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.340 -11.144 -7.644 1.00 0.00 H new ATOM 225 N ASN A 17 0.617 -15.454 -8.910 1.00 0.00 N ATOM 226 CA ASN A 17 0.715 -16.899 -9.084 1.00 0.00 C ATOM 227 C ASN A 17 -0.029 -17.649 -7.979 1.00 0.00 C ATOM 228 O ASN A 17 -0.263 -18.852 -8.087 1.00 0.00 O ATOM 229 CB ASN A 17 2.182 -17.331 -9.104 1.00 0.00 C ATOM 230 CG ASN A 17 2.368 -18.722 -9.678 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.140 -18.952 -10.865 1.00 0.00 O ATOM 232 ND2 ASN A 17 2.785 -19.659 -8.833 1.00 0.00 N ATOM 0 H ASN A 17 1.076 -15.098 -8.072 1.00 0.00 H new ATOM 0 HA ASN A 17 0.249 -17.149 -10.037 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.760 -16.618 -9.692 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.580 -17.304 -8.090 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.928 -20.614 -9.161 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.962 -19.423 -7.857 1.00 0.00 H new ATOM 239 N HIS A 18 -0.400 -16.937 -6.916 1.00 0.00 N ATOM 240 CA HIS A 18 -1.115 -17.549 -5.802 1.00 0.00 C ATOM 241 C HIS A 18 -2.427 -16.819 -5.525 1.00 0.00 C ATOM 242 O HIS A 18 -2.478 -15.908 -4.699 1.00 0.00 O ATOM 243 CB HIS A 18 -0.239 -17.554 -4.546 1.00 0.00 C ATOM 244 CG HIS A 18 0.960 -18.442 -4.663 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.228 -17.974 -4.406 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.026 -19.747 -5.020 1.00 0.00 C ATOM 247 CE1 HIS A 18 3.031 -19.007 -4.613 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.348 -20.098 -4.986 1.00 0.00 N ATOM 0 H HIS A 18 -0.217 -15.940 -6.805 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.349 -18.578 -6.075 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.091 -16.536 -4.337 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.839 -17.876 -3.695 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.196 -20.387 -5.281 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.104 -18.974 -4.496 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.739 -21.015 -5.203 1.00 0.00 H new ATOM 256 N PRO A 19 -3.511 -17.215 -6.214 1.00 0.00 N ATOM 257 CA PRO A 19 -4.829 -16.597 -6.037 1.00 0.00 C ATOM 258 C PRO A 19 -5.379 -16.823 -4.634 1.00 0.00 C ATOM 259 O PRO A 19 -5.951 -15.918 -4.026 1.00 0.00 O ATOM 260 CB PRO A 19 -5.716 -17.303 -7.072 1.00 0.00 C ATOM 261 CG PRO A 19 -4.777 -17.994 -8.003 1.00 0.00 C ATOM 262 CD PRO A 19 -3.539 -18.295 -7.209 1.00 0.00 C ATOM 0 HA PRO A 19 -4.787 -15.516 -6.169 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.387 -18.016 -6.592 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.341 -16.587 -7.606 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.221 -18.910 -8.393 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.545 -17.362 -8.860 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.591 -19.276 -6.737 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.647 -18.289 -7.835 1.00 0.00 H new ATOM 270 N ASP A 20 -5.199 -18.038 -4.129 1.00 0.00 N ATOM 271 CA ASP A 20 -5.675 -18.392 -2.795 1.00 0.00 C ATOM 272 C ASP A 20 -4.589 -18.162 -1.748 1.00 0.00 C ATOM 273 O ASP A 20 -4.418 -18.965 -0.829 1.00 0.00 O ATOM 274 CB ASP A 20 -6.130 -19.852 -2.767 1.00 0.00 C ATOM 275 CG ASP A 20 -7.432 -20.066 -3.513 1.00 0.00 C ATOM 276 OD1 ASP A 20 -8.171 -19.079 -3.713 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.714 -21.221 -3.896 1.00 0.00 O ATOM 0 H ASP A 20 -4.727 -18.796 -4.623 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.522 -17.749 -2.555 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.355 -20.480 -3.207 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.250 -20.172 -1.732 1.00 0.00 H new ATOM 282 N ALA A 21 -3.858 -17.061 -1.891 1.00 0.00 N ATOM 283 CA ALA A 21 -2.791 -16.721 -0.958 1.00 0.00 C ATOM 284 C ALA A 21 -2.538 -15.217 -0.951 1.00 0.00 C ATOM 285 O ALA A 21 -1.460 -14.754 -1.325 1.00 0.00 O ATOM 286 CB ALA A 21 -1.518 -17.475 -1.315 1.00 0.00 C ATOM 0 H ALA A 21 -3.986 -16.388 -2.646 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.102 -17.017 0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.729 -17.212 -0.610 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.705 -18.548 -1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.207 -17.206 -2.325 1.00 0.00 H new ATOM 292 N ILE A 22 -3.545 -14.458 -0.530 1.00 0.00 N ATOM 293 CA ILE A 22 -3.446 -13.010 -0.476 1.00 0.00 C ATOM 294 C ILE A 22 -2.274 -12.559 0.389 1.00 0.00 C ATOM 295 O ILE A 22 -2.090 -13.043 1.506 1.00 0.00 O ATOM 296 CB ILE A 22 -4.744 -12.395 0.078 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.126 -13.061 1.401 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.872 -12.528 -0.937 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.232 -12.340 2.142 1.00 0.00 C ATOM 0 H ILE A 22 -4.443 -14.828 -0.220 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.282 -12.664 -1.497 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.575 -11.334 0.264 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.439 -14.087 1.205 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.245 -13.113 2.040 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.782 -12.088 -0.529 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.598 -12.009 -1.855 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.044 -13.582 -1.154 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.452 -12.867 3.071 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.915 -11.322 2.369 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.127 -12.311 1.521 1.00 0.00 H new ATOM 311 N LEU A 23 -1.487 -11.624 -0.135 1.00 0.00 N ATOM 312 CA LEU A 23 -0.335 -11.099 0.588 1.00 0.00 C ATOM 313 C LEU A 23 -0.779 -10.401 1.871 1.00 0.00 C ATOM 314 O LEU A 23 -1.456 -9.375 1.829 1.00 0.00 O ATOM 315 CB LEU A 23 0.441 -10.124 -0.295 1.00 0.00 C ATOM 316 CG LEU A 23 1.543 -10.764 -1.136 1.00 0.00 C ATOM 317 CD1 LEU A 23 1.046 -11.043 -2.546 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.777 -9.876 -1.169 1.00 0.00 C ATOM 0 H LEU A 23 -1.627 -11.214 -1.059 1.00 0.00 H new ATOM 0 HA LEU A 23 0.315 -11.933 0.853 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.260 -9.621 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.885 -9.356 0.338 1.00 0.00 H new ATOM 0 HG LEU A 23 1.817 -11.713 -0.675 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.845 -11.499 -3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.195 -11.722 -2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.741 -10.108 -3.016 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.550 -10.350 -1.773 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.519 -8.910 -1.603 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.148 -9.730 -0.154 1.00 0.00 H new ATOM 330 N VAL A 24 -0.395 -10.967 3.010 1.00 0.00 N ATOM 331 CA VAL A 24 -0.754 -10.400 4.306 1.00 0.00 C ATOM 332 C VAL A 24 0.138 -9.213 4.655 1.00 0.00 C ATOM 333 O VAL A 24 1.230 -9.066 4.111 1.00 0.00 O ATOM 334 CB VAL A 24 -0.655 -11.448 5.430 1.00 0.00 C ATOM 335 CG1 VAL A 24 -1.286 -10.922 6.709 1.00 0.00 C ATOM 336 CG2 VAL A 24 -1.306 -12.756 5.004 1.00 0.00 C ATOM 0 H VAL A 24 0.165 -11.818 3.063 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.788 -10.064 4.224 1.00 0.00 H new ATOM 0 HB VAL A 24 0.400 -11.642 5.626 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.206 -11.677 7.491 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.768 -10.016 7.024 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.337 -10.695 6.530 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.225 -13.483 5.812 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.358 -12.582 4.776 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.802 -13.141 4.118 1.00 0.00 H new ATOM 464 N ILE A 33 3.038 -9.577 2.194 1.00 0.00 N ATOM 465 CA ILE A 33 3.815 -10.798 2.023 1.00 0.00 C ATOM 466 C ILE A 33 2.906 -11.991 1.718 1.00 0.00 C ATOM 467 O ILE A 33 1.896 -12.195 2.389 1.00 0.00 O ATOM 468 CB ILE A 33 4.664 -11.099 3.279 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.693 -12.199 2.990 1.00 0.00 C ATOM 470 CG2 ILE A 33 3.772 -11.484 4.454 1.00 0.00 C ATOM 471 CD1 ILE A 33 5.097 -13.583 2.842 1.00 0.00 C ATOM 0 HA ILE A 33 4.484 -10.640 1.177 1.00 0.00 H new ATOM 0 HB ILE A 33 5.206 -10.193 3.548 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.230 -11.947 2.076 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.426 -12.216 3.796 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.390 -11.692 5.327 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.091 -10.663 4.678 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.196 -12.373 4.198 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.891 -14.301 2.639 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.585 -13.859 3.764 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.385 -13.586 2.016 1.00 0.00 H new ATOM 483 N CYS A 34 3.266 -12.776 0.703 1.00 0.00 N ATOM 484 CA CYS A 34 2.470 -13.937 0.321 1.00 0.00 C ATOM 485 C CYS A 34 2.921 -15.180 1.089 1.00 0.00 C ATOM 486 O CYS A 34 4.050 -15.641 0.925 1.00 0.00 O ATOM 487 CB CYS A 34 2.595 -14.167 -1.186 1.00 0.00 C ATOM 488 SG CYS A 34 1.731 -15.626 -1.816 1.00 0.00 S ATOM 0 H CYS A 34 4.100 -12.629 0.134 1.00 0.00 H new ATOM 0 HA CYS A 34 1.426 -13.748 0.571 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.215 -13.287 -1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.652 -14.253 -1.438 1.00 0.00 H new ATOM 0 HG CYS A 34 1.628 -15.544 -3.109 1.00 0.00 H new ATOM 493 N PRO A 35 2.046 -15.741 1.945 1.00 0.00 N ATOM 494 CA PRO A 35 2.375 -16.931 2.738 1.00 0.00 C ATOM 495 C PRO A 35 2.785 -18.118 1.872 1.00 0.00 C ATOM 496 O PRO A 35 3.415 -19.059 2.355 1.00 0.00 O ATOM 497 CB PRO A 35 1.077 -17.244 3.496 1.00 0.00 C ATOM 498 CG PRO A 35 0.010 -16.486 2.780 1.00 0.00 C ATOM 499 CD PRO A 35 0.678 -15.269 2.213 1.00 0.00 C ATOM 0 HA PRO A 35 3.228 -16.749 3.392 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.868 -18.314 3.494 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.146 -16.935 4.539 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.435 -17.091 1.990 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.795 -16.208 3.460 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.185 -14.923 1.305 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.668 -14.437 2.917 1.00 0.00 H new ATOM 507 N GLU A 36 2.425 -18.072 0.594 1.00 0.00 N ATOM 508 CA GLU A 36 2.761 -19.151 -0.327 1.00 0.00 C ATOM 509 C GLU A 36 4.212 -19.039 -0.798 1.00 0.00 C ATOM 510 O GLU A 36 5.096 -19.694 -0.247 1.00 0.00 O ATOM 511 CB GLU A 36 1.806 -19.146 -1.521 1.00 0.00 C ATOM 512 CG GLU A 36 0.803 -20.290 -1.504 1.00 0.00 C ATOM 513 CD GLU A 36 0.034 -20.374 -0.199 1.00 0.00 C ATOM 514 OE1 GLU A 36 0.079 -19.400 0.582 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.614 -21.414 0.042 1.00 0.00 O ATOM 0 H GLU A 36 1.903 -17.303 0.174 1.00 0.00 H new ATOM 0 HA GLU A 36 2.653 -20.097 0.203 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.265 -18.200 -1.539 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.388 -19.198 -2.441 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.100 -20.164 -2.328 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.328 -21.230 -1.673 1.00 0.00 H new ATOM 522 N CYS A 37 4.460 -18.209 -1.813 1.00 0.00 N ATOM 523 CA CYS A 37 5.818 -18.037 -2.325 1.00 0.00 C ATOM 524 C CYS A 37 6.700 -17.349 -1.291 1.00 0.00 C ATOM 525 O CYS A 37 7.865 -17.708 -1.118 1.00 0.00 O ATOM 526 CB CYS A 37 5.834 -17.230 -3.630 1.00 0.00 C ATOM 527 SG CYS A 37 4.922 -15.674 -3.580 1.00 0.00 S ATOM 0 H CYS A 37 3.749 -17.654 -2.290 1.00 0.00 H new ATOM 0 HA CYS A 37 6.211 -19.032 -2.532 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.870 -17.018 -3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.422 -17.849 -4.427 1.00 0.00 H new ATOM 0 HG CYS A 37 3.816 -15.840 -2.917 1.00 0.00 H new ATOM 532 N GLY A 38 6.139 -16.359 -0.608 1.00 0.00 N ATOM 533 CA GLY A 38 6.892 -15.636 0.397 1.00 0.00 C ATOM 534 C GLY A 38 7.650 -14.460 -0.183 1.00 0.00 C ATOM 535 O GLY A 38 8.879 -14.427 -0.146 1.00 0.00 O ATOM 0 H GLY A 38 5.177 -16.044 -0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.211 -15.280 1.170 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.595 -16.316 0.879 1.00 0.00 H new ATOM 539 N LEU A 39 6.916 -13.487 -0.717 1.00 0.00 N ATOM 540 CA LEU A 39 7.534 -12.302 -1.300 1.00 0.00 C ATOM 541 C LEU A 39 6.995 -11.044 -0.634 1.00 0.00 C ATOM 542 O LEU A 39 5.959 -11.082 0.021 1.00 0.00 O ATOM 543 CB LEU A 39 7.301 -12.263 -2.818 1.00 0.00 C ATOM 544 CG LEU A 39 6.003 -11.584 -3.278 1.00 0.00 C ATOM 545 CD1 LEU A 39 6.313 -10.345 -4.105 1.00 0.00 C ATOM 546 CD2 LEU A 39 5.145 -12.554 -4.076 1.00 0.00 C ATOM 0 H LEU A 39 5.897 -13.496 -0.758 1.00 0.00 H new ATOM 0 HA LEU A 39 8.609 -12.347 -1.126 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.142 -11.748 -3.282 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.306 -13.286 -3.194 1.00 0.00 H new ATOM 0 HG LEU A 39 5.445 -11.278 -2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.381 -9.877 -4.422 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.887 -9.640 -3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.894 -10.629 -4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.230 -12.054 -4.393 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.697 -12.891 -4.953 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.893 -13.413 -3.454 1.00 0.00 H new ATOM 558 N VAL A 40 7.700 -9.934 -0.798 1.00 0.00 N ATOM 559 CA VAL A 40 7.279 -8.676 -0.199 1.00 0.00 C ATOM 560 C VAL A 40 6.795 -7.688 -1.255 1.00 0.00 C ATOM 561 O VAL A 40 7.541 -7.316 -2.162 1.00 0.00 O ATOM 562 CB VAL A 40 8.423 -8.033 0.609 1.00 0.00 C ATOM 563 CG1 VAL A 40 9.581 -7.653 -0.303 1.00 0.00 C ATOM 564 CG2 VAL A 40 7.920 -6.820 1.378 1.00 0.00 C ATOM 0 H VAL A 40 8.563 -9.879 -1.339 1.00 0.00 H new ATOM 0 HA VAL A 40 6.452 -8.909 0.472 1.00 0.00 H new ATOM 0 HB VAL A 40 8.787 -8.766 1.329 1.00 0.00 H new ATOM 0 HG11 VAL A 40 10.377 -7.201 0.289 1.00 0.00 H new ATOM 0 HG12 VAL A 40 9.961 -8.546 -0.800 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.236 -6.940 -1.052 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.742 -6.380 1.942 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.525 -6.084 0.678 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.132 -7.126 2.065 1.00 0.00 H new