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 -160:sc= -1.03 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -9.11! C(o=-14!,f=-14!) USER MOD Set 1.3: A 34 CYS SG : rot 165:sc= 0.186 USER MOD Set 1.4: A 37 CYS SG : rot -42:sc= -3.8! USER MOD Single : A 14 THR OG1 : rot -22:sc= 0.579 USER MOD Single : A 17 ASN : amide:sc= -0.165 K(o=-0.16,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.067 -9.709 -3.668 1.00 0.00 N ATOM 188 CA THR A 14 -3.907 -11.105 -4.063 1.00 0.00 C ATOM 189 C THR A 14 -2.562 -11.330 -4.745 1.00 0.00 C ATOM 190 O THR A 14 -1.864 -10.378 -5.097 1.00 0.00 O ATOM 191 CB THR A 14 -5.042 -11.525 -4.996 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.456 -10.438 -5.803 1.00 0.00 O ATOM 193 CG2 THR A 14 -6.260 -12.042 -4.263 1.00 0.00 C ATOM 0 HA THR A 14 -3.941 -11.717 -3.161 1.00 0.00 H new ATOM 0 HB THR A 14 -4.633 -12.333 -5.602 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.198 -9.595 -5.374 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.027 -12.322 -4.985 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.985 -12.914 -3.669 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.647 -11.263 -3.606 1.00 0.00 H new ATOM 201 N CYS A 15 -2.206 -12.597 -4.928 1.00 0.00 N ATOM 202 CA CYS A 15 -0.945 -12.956 -5.568 1.00 0.00 C ATOM 203 C CYS A 15 -1.194 -13.507 -6.973 1.00 0.00 C ATOM 204 O CYS A 15 -2.125 -14.284 -7.186 1.00 0.00 O ATOM 205 CB CYS A 15 -0.203 -13.990 -4.715 1.00 0.00 C ATOM 206 SG CYS A 15 1.288 -14.672 -5.483 1.00 0.00 S ATOM 0 H CYS A 15 -2.774 -13.394 -4.642 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.329 -12.061 -5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.072 -13.529 -3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.885 -14.809 -4.486 1.00 0.00 H new ATOM 0 HG CYS A 15 1.594 -15.798 -4.911 1.00 0.00 H new ATOM 211 N PRO A 16 -0.363 -13.112 -7.955 1.00 0.00 N ATOM 212 CA PRO A 16 -0.504 -13.572 -9.343 1.00 0.00 C ATOM 213 C PRO A 16 -0.351 -15.082 -9.472 1.00 0.00 C ATOM 214 O PRO A 16 -1.112 -15.736 -10.184 1.00 0.00 O ATOM 215 CB PRO A 16 0.629 -12.852 -10.085 1.00 0.00 C ATOM 216 CG PRO A 16 1.596 -12.455 -9.023 1.00 0.00 C ATOM 217 CD PRO A 16 0.773 -12.189 -7.797 1.00 0.00 C ATOM 0 HA PRO A 16 -1.494 -13.351 -9.742 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.097 -13.506 -10.820 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.256 -11.981 -10.625 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.323 -13.246 -8.841 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.157 -11.568 -9.317 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.333 -12.390 -6.884 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.446 -11.150 -7.748 1.00 0.00 H new ATOM 225 N ASN A 17 0.640 -15.627 -8.780 1.00 0.00 N ATOM 226 CA ASN A 17 0.899 -17.062 -8.815 1.00 0.00 C ATOM 227 C ASN A 17 0.168 -17.788 -7.683 1.00 0.00 C ATOM 228 O ASN A 17 0.201 -19.015 -7.604 1.00 0.00 O ATOM 229 CB ASN A 17 2.404 -17.331 -8.722 1.00 0.00 C ATOM 230 CG ASN A 17 2.999 -17.743 -10.054 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.367 -18.452 -10.837 1.00 0.00 O ATOM 232 ND2 ASN A 17 4.223 -17.299 -10.318 1.00 0.00 N ATOM 0 H ASN A 17 1.279 -15.098 -8.187 1.00 0.00 H new ATOM 0 HA ASN A 17 0.522 -17.446 -9.763 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.909 -16.435 -8.363 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.586 -18.115 -7.987 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.675 -17.544 -11.199 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.710 -16.713 -9.640 1.00 0.00 H new ATOM 239 N HIS A 18 -0.489 -17.026 -6.813 1.00 0.00 N ATOM 240 CA HIS A 18 -1.223 -17.607 -5.694 1.00 0.00 C ATOM 241 C HIS A 18 -2.543 -16.872 -5.469 1.00 0.00 C ATOM 242 O HIS A 18 -2.682 -16.106 -4.515 1.00 0.00 O ATOM 243 CB HIS A 18 -0.374 -17.563 -4.421 1.00 0.00 C ATOM 244 CG HIS A 18 0.886 -18.363 -4.517 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.119 -17.789 -4.307 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.047 -19.679 -4.792 1.00 0.00 C ATOM 247 CE1 HIS A 18 2.996 -18.770 -4.459 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.392 -19.931 -4.754 1.00 0.00 N ATOM 0 H HIS A 18 -0.528 -16.008 -6.861 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.445 -18.646 -5.937 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.121 -16.526 -4.198 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.967 -17.933 -3.585 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.264 -20.393 -5.001 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.065 -18.650 -4.358 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.847 -20.829 -4.918 1.00 0.00 H new ATOM 256 N PRO A 19 -3.534 -17.099 -6.348 1.00 0.00 N ATOM 257 CA PRO A 19 -4.849 -16.458 -6.240 1.00 0.00 C ATOM 258 C PRO A 19 -5.572 -16.834 -4.951 1.00 0.00 C ATOM 259 O PRO A 19 -6.424 -16.090 -4.465 1.00 0.00 O ATOM 260 CB PRO A 19 -5.616 -16.984 -7.457 1.00 0.00 C ATOM 261 CG PRO A 19 -4.897 -18.226 -7.862 1.00 0.00 C ATOM 262 CD PRO A 19 -3.455 -17.999 -7.511 1.00 0.00 C ATOM 0 HA PRO A 19 -4.766 -15.371 -6.216 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.656 -17.194 -7.207 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.624 -16.252 -8.265 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.294 -19.096 -7.339 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -5.014 -18.415 -8.929 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.948 -18.932 -7.265 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.906 -17.545 -8.336 1.00 0.00 H new ATOM 270 N ASP A 20 -5.228 -17.995 -4.402 1.00 0.00 N ATOM 271 CA ASP A 20 -5.845 -18.469 -3.169 1.00 0.00 C ATOM 272 C ASP A 20 -5.172 -17.847 -1.950 1.00 0.00 C ATOM 273 O ASP A 20 -5.838 -17.471 -0.985 1.00 0.00 O ATOM 274 CB ASP A 20 -5.763 -19.996 -3.089 1.00 0.00 C ATOM 275 CG ASP A 20 -4.356 -20.512 -3.311 1.00 0.00 C ATOM 276 OD1 ASP A 20 -3.496 -20.289 -2.433 1.00 0.00 O ATOM 277 OD2 ASP A 20 -4.113 -21.141 -4.362 1.00 0.00 O ATOM 0 H ASP A 20 -4.526 -18.624 -4.792 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.892 -18.168 -3.176 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.118 -20.325 -2.112 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.429 -20.432 -3.834 1.00 0.00 H new ATOM 282 N ALA A 21 -3.848 -17.738 -2.001 1.00 0.00 N ATOM 283 CA ALA A 21 -3.085 -17.159 -0.902 1.00 0.00 C ATOM 284 C ALA A 21 -2.936 -15.652 -1.074 1.00 0.00 C ATOM 285 O ALA A 21 -2.256 -15.185 -1.987 1.00 0.00 O ATOM 286 CB ALA A 21 -1.718 -17.819 -0.801 1.00 0.00 C ATOM 0 H ALA A 21 -3.282 -18.043 -2.792 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.632 -17.341 0.023 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.160 -17.376 0.024 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.842 -18.887 -0.623 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.171 -17.667 -1.732 1.00 0.00 H new ATOM 292 N ILE A 22 -3.581 -14.894 -0.193 1.00 0.00 N ATOM 293 CA ILE A 22 -3.528 -13.443 -0.246 1.00 0.00 C ATOM 294 C ILE A 22 -2.271 -12.907 0.431 1.00 0.00 C ATOM 295 O ILE A 22 -1.846 -13.417 1.468 1.00 0.00 O ATOM 296 CB ILE A 22 -4.763 -12.821 0.430 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.999 -13.454 1.804 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.990 -12.984 -0.453 1.00 0.00 C ATOM 299 CD1 ILE A 22 -5.425 -12.460 2.862 1.00 0.00 C ATOM 0 H ILE A 22 -4.148 -15.266 0.569 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.511 -13.164 -1.300 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.580 -11.756 0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.763 -14.226 1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.084 -13.949 2.129 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.854 -12.539 0.040 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.820 -12.486 -1.408 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.176 -14.044 -0.625 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.574 -12.978 3.809 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.651 -11.702 2.981 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.357 -11.983 2.559 1.00 0.00 H new ATOM 311 N LEU A 23 -1.683 -11.872 -0.161 1.00 0.00 N ATOM 312 CA LEU A 23 -0.478 -11.260 0.387 1.00 0.00 C ATOM 313 C LEU A 23 -0.777 -10.584 1.722 1.00 0.00 C ATOM 314 O LEU A 23 -1.309 -9.474 1.760 1.00 0.00 O ATOM 315 CB LEU A 23 0.089 -10.237 -0.599 1.00 0.00 C ATOM 316 CG LEU A 23 1.324 -10.704 -1.368 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.916 -11.382 -2.666 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.257 -9.535 -1.644 1.00 0.00 C ATOM 0 H LEU A 23 -2.022 -11.440 -1.020 1.00 0.00 H new ATOM 0 HA LEU A 23 0.261 -12.044 0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.689 -9.974 -1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.341 -9.328 -0.053 1.00 0.00 H new ATOM 0 HG LEU A 23 1.859 -11.429 -0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.807 -11.709 -3.202 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.289 -12.246 -2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.359 -10.678 -3.284 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.130 -9.888 -2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.735 -8.785 -2.238 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.576 -9.093 -0.700 1.00 0.00 H new ATOM 330 N VAL A 24 -0.433 -11.257 2.814 1.00 0.00 N ATOM 331 CA VAL A 24 -0.666 -10.717 4.150 1.00 0.00 C ATOM 332 C VAL A 24 -0.030 -9.339 4.301 1.00 0.00 C ATOM 333 O VAL A 24 0.864 -8.974 3.540 1.00 0.00 O ATOM 334 CB VAL A 24 -0.108 -11.650 5.241 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.574 -11.201 6.618 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.518 -13.090 4.975 1.00 0.00 C ATOM 0 H VAL A 24 0.008 -12.177 2.802 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.746 -10.634 4.274 1.00 0.00 H new ATOM 0 HB VAL A 24 0.980 -11.597 5.216 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.170 -11.872 7.376 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.224 -10.186 6.808 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.663 -11.222 6.658 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.114 -13.734 5.757 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.605 -13.164 4.970 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.129 -13.406 4.007 1.00 0.00 H new ATOM 464 N ILE A 33 3.220 -9.621 2.384 1.00 0.00 N ATOM 465 CA ILE A 33 3.988 -10.842 2.171 1.00 0.00 C ATOM 466 C ILE A 33 3.073 -12.017 1.842 1.00 0.00 C ATOM 467 O ILE A 33 2.053 -12.221 2.499 1.00 0.00 O ATOM 468 CB ILE A 33 4.841 -11.188 3.410 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.706 -12.430 3.145 1.00 0.00 C ATOM 470 CG2 ILE A 33 3.950 -11.383 4.631 1.00 0.00 C ATOM 471 CD1 ILE A 33 5.053 -13.745 3.528 1.00 0.00 C ATOM 0 HA ILE A 33 4.651 -10.661 1.325 1.00 0.00 H new ATOM 0 HB ILE A 33 5.513 -10.355 3.614 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.961 -12.460 2.086 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.642 -12.330 3.695 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.567 -11.626 5.496 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.396 -10.465 4.827 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.250 -12.197 4.444 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.734 -14.567 3.307 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.823 -13.740 4.594 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.132 -13.873 2.959 1.00 0.00 H new ATOM 483 N CYS A 34 3.442 -12.792 0.823 1.00 0.00 N ATOM 484 CA CYS A 34 2.642 -13.945 0.418 1.00 0.00 C ATOM 485 C CYS A 34 3.180 -15.228 1.050 1.00 0.00 C ATOM 486 O CYS A 34 4.272 -15.683 0.713 1.00 0.00 O ATOM 487 CB CYS A 34 2.639 -14.069 -1.105 1.00 0.00 C ATOM 488 SG CYS A 34 1.673 -15.456 -1.749 1.00 0.00 S ATOM 0 H CYS A 34 4.284 -12.643 0.267 1.00 0.00 H new ATOM 0 HA CYS A 34 1.620 -13.795 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.249 -13.144 -1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.668 -14.170 -1.450 1.00 0.00 H new ATOM 0 HG CYS A 34 1.477 -15.294 -3.024 1.00 0.00 H new ATOM 493 N PRO A 35 2.422 -15.829 1.985 1.00 0.00 N ATOM 494 CA PRO A 35 2.837 -17.060 2.667 1.00 0.00 C ATOM 495 C PRO A 35 3.263 -18.162 1.699 1.00 0.00 C ATOM 496 O PRO A 35 3.992 -19.079 2.076 1.00 0.00 O ATOM 497 CB PRO A 35 1.582 -17.483 3.433 1.00 0.00 C ATOM 498 CG PRO A 35 0.832 -16.217 3.658 1.00 0.00 C ATOM 499 CD PRO A 35 1.107 -15.355 2.457 1.00 0.00 C ATOM 0 HA PRO A 35 3.709 -16.892 3.299 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.990 -18.197 2.860 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.838 -17.965 4.377 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.236 -16.409 3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.160 -15.726 4.574 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.339 -15.475 1.693 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.132 -14.297 2.720 1.00 0.00 H new ATOM 507 N GLU A 36 2.799 -18.078 0.455 1.00 0.00 N ATOM 508 CA GLU A 36 3.134 -19.082 -0.548 1.00 0.00 C ATOM 509 C GLU A 36 4.512 -18.825 -1.163 1.00 0.00 C ATOM 510 O GLU A 36 5.503 -19.414 -0.732 1.00 0.00 O ATOM 511 CB GLU A 36 2.060 -19.122 -1.635 1.00 0.00 C ATOM 512 CG GLU A 36 0.697 -19.559 -1.127 1.00 0.00 C ATOM 513 CD GLU A 36 0.633 -21.046 -0.833 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.701 -21.652 -0.606 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.484 -21.603 -0.831 1.00 0.00 O ATOM 0 H GLU A 36 2.193 -17.329 0.120 1.00 0.00 H new ATOM 0 HA GLU A 36 3.172 -20.052 -0.052 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.971 -18.132 -2.083 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.379 -19.802 -2.425 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.455 -19.003 -0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.061 -19.306 -1.868 1.00 0.00 H new ATOM 522 N CYS A 37 4.578 -17.949 -2.167 1.00 0.00 N ATOM 523 CA CYS A 37 5.854 -17.645 -2.815 1.00 0.00 C ATOM 524 C CYS A 37 6.795 -16.927 -1.854 1.00 0.00 C ATOM 525 O CYS A 37 8.013 -16.962 -2.022 1.00 0.00 O ATOM 526 CB CYS A 37 5.660 -16.791 -4.074 1.00 0.00 C ATOM 527 SG CYS A 37 4.676 -15.298 -3.837 1.00 0.00 S ATOM 0 H CYS A 37 3.776 -17.444 -2.544 1.00 0.00 H new ATOM 0 HA CYS A 37 6.297 -18.597 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.640 -16.505 -4.456 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.185 -17.403 -4.841 1.00 0.00 H new ATOM 0 HG CYS A 37 3.649 -15.570 -3.088 1.00 0.00 H new ATOM 532 N GLY A 38 6.224 -16.273 -0.848 1.00 0.00 N ATOM 533 CA GLY A 38 7.031 -15.555 0.116 1.00 0.00 C ATOM 534 C GLY A 38 7.617 -14.285 -0.462 1.00 0.00 C ATOM 535 O GLY A 38 8.818 -14.040 -0.349 1.00 0.00 O ATOM 0 H GLY A 38 5.218 -16.228 -0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.422 -15.309 0.986 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.838 -16.200 0.464 1.00 0.00 H new ATOM 539 N LEU A 39 6.768 -13.471 -1.081 1.00 0.00 N ATOM 540 CA LEU A 39 7.217 -12.219 -1.675 1.00 0.00 C ATOM 541 C LEU A 39 6.960 -11.060 -0.723 1.00 0.00 C ATOM 542 O LEU A 39 6.305 -11.228 0.304 1.00 0.00 O ATOM 543 CB LEU A 39 6.519 -11.978 -3.019 1.00 0.00 C ATOM 544 CG LEU A 39 5.126 -11.344 -2.937 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.158 -9.913 -3.451 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.115 -12.170 -3.720 1.00 0.00 C ATOM 0 H LEU A 39 5.770 -13.655 -1.184 1.00 0.00 H new ATOM 0 HA LEU A 39 8.290 -12.287 -1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.155 -11.336 -3.629 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.435 -12.931 -3.540 1.00 0.00 H new ATOM 0 HG LEU A 39 4.819 -11.326 -1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.160 -9.480 -3.385 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.849 -9.325 -2.847 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.488 -9.907 -4.490 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.132 -11.704 -3.650 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.419 -12.221 -4.766 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.069 -13.177 -3.306 1.00 0.00 H new ATOM 558 N VAL A 40 7.479 -9.888 -1.068 1.00 0.00 N ATOM 559 CA VAL A 40 7.304 -8.704 -0.238 1.00 0.00 C ATOM 560 C VAL A 40 7.034 -7.469 -1.088 1.00 0.00 C ATOM 561 O VAL A 40 7.905 -7.006 -1.823 1.00 0.00 O ATOM 562 CB VAL A 40 8.539 -8.446 0.645 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.260 -7.337 1.645 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.963 -9.723 1.356 1.00 0.00 C ATOM 0 H VAL A 40 8.024 -9.733 -1.916 1.00 0.00 H new ATOM 0 HA VAL A 40 6.443 -8.895 0.403 1.00 0.00 H new ATOM 0 HB VAL A 40 9.360 -8.125 0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.145 -7.170 2.259 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.010 -6.420 1.111 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.424 -7.624 2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.837 -9.522 1.975 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.146 -10.077 1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.210 -10.486 0.618 1.00 0.00 H new