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 -166:sc= -0.88 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -6.56! C(o=-11!,f=-12!) USER MOD Set 1.3: A 34 CYS SG : rot 157:sc= 0.794 USER MOD Set 1.4: A 37 CYS SG : rot -48:sc= -4.8! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.132 -9.052 -4.186 1.00 0.00 N ATOM 188 CA THR A 14 -2.995 -10.507 -4.216 1.00 0.00 C ATOM 189 C THR A 14 -1.688 -10.920 -4.888 1.00 0.00 C ATOM 190 O THR A 14 -0.947 -10.080 -5.398 1.00 0.00 O ATOM 191 CB THR A 14 -4.183 -11.159 -4.938 1.00 0.00 C ATOM 192 OG1 THR A 14 -3.936 -11.263 -6.329 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.487 -10.410 -4.761 1.00 0.00 C ATOM 0 HA THR A 14 -2.982 -10.855 -3.183 1.00 0.00 H new ATOM 0 HB THR A 14 -4.284 -12.142 -4.479 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.706 -11.682 -6.767 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.281 -10.929 -5.299 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.738 -10.362 -3.701 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.382 -9.399 -5.155 1.00 0.00 H new ATOM 201 N CYS A 15 -1.416 -12.220 -4.883 1.00 0.00 N ATOM 202 CA CYS A 15 -0.202 -12.755 -5.488 1.00 0.00 C ATOM 203 C CYS A 15 -0.466 -13.205 -6.925 1.00 0.00 C ATOM 204 O CYS A 15 -1.485 -13.837 -7.206 1.00 0.00 O ATOM 205 CB CYS A 15 0.321 -13.929 -4.658 1.00 0.00 C ATOM 206 SG CYS A 15 1.802 -14.720 -5.330 1.00 0.00 S ATOM 0 H CYS A 15 -2.023 -12.925 -4.465 1.00 0.00 H new ATOM 0 HA CYS A 15 0.551 -11.967 -5.508 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.538 -13.577 -3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.468 -14.677 -4.572 1.00 0.00 H new ATOM 0 HG CYS A 15 1.988 -15.864 -4.741 1.00 0.00 H new ATOM 211 N PRO A 16 0.448 -12.887 -7.859 1.00 0.00 N ATOM 212 CA PRO A 16 0.299 -13.266 -9.269 1.00 0.00 C ATOM 213 C PRO A 16 0.316 -14.777 -9.468 1.00 0.00 C ATOM 214 O PRO A 16 -0.356 -15.305 -10.355 1.00 0.00 O ATOM 215 CB PRO A 16 1.513 -12.623 -9.950 1.00 0.00 C ATOM 216 CG PRO A 16 2.501 -12.413 -8.855 1.00 0.00 C ATOM 217 CD PRO A 16 1.693 -12.135 -7.620 1.00 0.00 C ATOM 0 HA PRO A 16 -0.656 -12.935 -9.677 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.918 -13.270 -10.728 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.245 -11.680 -10.426 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.129 -13.294 -8.721 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.166 -11.580 -9.083 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.203 -12.476 -6.719 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.502 -11.069 -7.494 1.00 0.00 H new ATOM 225 N ASN A 17 1.089 -15.467 -8.638 1.00 0.00 N ATOM 226 CA ASN A 17 1.198 -16.920 -8.721 1.00 0.00 C ATOM 227 C ASN A 17 0.375 -17.606 -7.631 1.00 0.00 C ATOM 228 O ASN A 17 0.266 -18.832 -7.606 1.00 0.00 O ATOM 229 CB ASN A 17 2.663 -17.347 -8.612 1.00 0.00 C ATOM 230 CG ASN A 17 3.426 -17.127 -9.903 1.00 0.00 C ATOM 231 OD1 ASN A 17 3.049 -16.295 -10.727 1.00 0.00 O ATOM 232 ND2 ASN A 17 4.508 -17.875 -10.086 1.00 0.00 N ATOM 0 H ASN A 17 1.650 -15.044 -7.899 1.00 0.00 H new ATOM 0 HA ASN A 17 0.802 -17.228 -9.689 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.143 -16.787 -7.809 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.712 -18.401 -8.339 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.062 -17.771 -10.936 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.785 -18.553 -9.376 1.00 0.00 H new ATOM 239 N HIS A 18 -0.207 -16.815 -6.731 1.00 0.00 N ATOM 240 CA HIS A 18 -1.017 -17.359 -5.649 1.00 0.00 C ATOM 241 C HIS A 18 -2.291 -16.539 -5.456 1.00 0.00 C ATOM 242 O HIS A 18 -2.432 -15.815 -4.471 1.00 0.00 O ATOM 243 CB HIS A 18 -0.218 -17.391 -4.343 1.00 0.00 C ATOM 244 CG HIS A 18 0.944 -18.333 -4.372 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.223 -17.902 -4.100 1.00 0.00 N ATOM 246 CD2 HIS A 18 0.963 -19.662 -4.631 1.00 0.00 C ATOM 247 CE1 HIS A 18 2.984 -18.981 -4.196 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.265 -20.067 -4.516 1.00 0.00 N ATOM 0 H HIS A 18 -0.131 -15.798 -6.732 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.296 -18.377 -5.920 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.145 -16.387 -4.125 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.883 -17.674 -3.527 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.115 -20.282 -4.880 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.052 -18.986 -4.036 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.621 -21.014 -4.648 1.00 0.00 H new ATOM 256 N PRO A 19 -3.241 -16.642 -6.401 1.00 0.00 N ATOM 257 CA PRO A 19 -4.507 -15.906 -6.327 1.00 0.00 C ATOM 258 C PRO A 19 -5.237 -16.155 -5.013 1.00 0.00 C ATOM 259 O PRO A 19 -5.525 -15.221 -4.263 1.00 0.00 O ATOM 260 CB PRO A 19 -5.319 -16.464 -7.500 1.00 0.00 C ATOM 261 CG PRO A 19 -4.303 -16.996 -8.451 1.00 0.00 C ATOM 262 CD PRO A 19 -3.158 -17.484 -7.608 1.00 0.00 C ATOM 0 HA PRO A 19 -4.354 -14.828 -6.375 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.001 -17.248 -7.171 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.927 -15.688 -7.965 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.718 -17.806 -9.051 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.974 -16.221 -9.144 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.258 -18.542 -7.368 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.203 -17.362 -8.118 1.00 0.00 H new ATOM 270 N ASP A 20 -5.531 -17.421 -4.739 1.00 0.00 N ATOM 271 CA ASP A 20 -6.226 -17.796 -3.513 1.00 0.00 C ATOM 272 C ASP A 20 -5.417 -17.391 -2.285 1.00 0.00 C ATOM 273 O ASP A 20 -5.973 -16.921 -1.291 1.00 0.00 O ATOM 274 CB ASP A 20 -6.486 -19.304 -3.491 1.00 0.00 C ATOM 275 CG ASP A 20 -7.705 -19.692 -4.304 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.913 -19.097 -5.383 1.00 0.00 O ATOM 277 OD2 ASP A 20 -8.454 -20.589 -3.862 1.00 0.00 O ATOM 0 H ASP A 20 -5.299 -18.205 -5.349 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.180 -17.269 -3.489 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.612 -19.826 -3.880 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.621 -19.632 -2.460 1.00 0.00 H new ATOM 282 N ALA A 21 -4.103 -17.573 -2.361 1.00 0.00 N ATOM 283 CA ALA A 21 -3.218 -17.225 -1.256 1.00 0.00 C ATOM 284 C ALA A 21 -2.881 -15.737 -1.273 1.00 0.00 C ATOM 285 O ALA A 21 -1.885 -15.321 -1.863 1.00 0.00 O ATOM 286 CB ALA A 21 -1.947 -18.058 -1.315 1.00 0.00 C ATOM 0 H ALA A 21 -3.628 -17.960 -3.176 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.737 -17.443 -0.323 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.296 -17.787 -0.484 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.202 -19.116 -1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.431 -17.869 -2.257 1.00 0.00 H new ATOM 292 N ILE A 22 -3.723 -14.939 -0.623 1.00 0.00 N ATOM 293 CA ILE A 22 -3.519 -13.498 -0.564 1.00 0.00 C ATOM 294 C ILE A 22 -2.457 -13.134 0.471 1.00 0.00 C ATOM 295 O ILE A 22 -2.432 -13.688 1.570 1.00 0.00 O ATOM 296 CB ILE A 22 -4.832 -12.762 -0.226 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.628 -11.245 -0.279 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.344 -13.187 1.144 1.00 0.00 C ATOM 299 CD1 ILE A 22 -5.186 -10.604 -1.530 1.00 0.00 C ATOM 0 H ILE A 22 -4.553 -15.268 -0.130 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.179 -13.183 -1.550 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.580 -13.032 -0.971 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.100 -10.792 0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.562 -11.027 -0.213 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.271 -12.658 1.366 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.530 -14.261 1.146 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.598 -12.946 1.902 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.006 -9.529 -1.500 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.697 -11.029 -2.406 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.258 -10.791 -1.587 1.00 0.00 H new ATOM 311 N LEU A 23 -1.587 -12.194 0.113 1.00 0.00 N ATOM 312 CA LEU A 23 -0.527 -11.750 1.012 1.00 0.00 C ATOM 313 C LEU A 23 -1.108 -11.288 2.347 1.00 0.00 C ATOM 314 O LEU A 23 -2.318 -11.351 2.561 1.00 0.00 O ATOM 315 CB LEU A 23 0.268 -10.612 0.370 1.00 0.00 C ATOM 316 CG LEU A 23 1.201 -11.039 -0.766 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.490 -10.943 -2.106 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.461 -10.187 -0.766 1.00 0.00 C ATOM 0 H LEU A 23 -1.595 -11.725 -0.793 1.00 0.00 H new ATOM 0 HA LEU A 23 0.140 -12.593 1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.432 -9.870 -0.014 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.860 -10.121 1.142 1.00 0.00 H new ATOM 0 HG LEU A 23 1.488 -12.078 -0.605 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.169 -11.251 -2.901 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.383 -11.595 -2.102 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.173 -9.914 -2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.114 -10.503 -1.580 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.192 -9.140 -0.903 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.981 -10.307 0.184 1.00 0.00 H new ATOM 330 N VAL A 24 -0.239 -10.825 3.241 1.00 0.00 N ATOM 331 CA VAL A 24 -0.671 -10.355 4.551 1.00 0.00 C ATOM 332 C VAL A 24 0.129 -9.132 4.985 1.00 0.00 C ATOM 333 O VAL A 24 1.219 -8.878 4.473 1.00 0.00 O ATOM 334 CB VAL A 24 -0.521 -11.454 5.619 1.00 0.00 C ATOM 335 CG1 VAL A 24 -1.187 -11.031 6.920 1.00 0.00 C ATOM 336 CG2 VAL A 24 -1.099 -12.769 5.118 1.00 0.00 C ATOM 0 H VAL A 24 0.767 -10.766 3.081 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.724 -10.087 4.460 1.00 0.00 H new ATOM 0 HB VAL A 24 0.541 -11.602 5.814 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.070 -11.821 7.662 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.721 -10.117 7.287 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.248 -10.852 6.744 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.984 -13.533 5.886 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.157 -12.639 4.892 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.571 -13.079 4.216 1.00 0.00 H new ATOM 464 N ILE A 33 3.257 -9.652 2.677 1.00 0.00 N ATOM 465 CA ILE A 33 4.008 -10.859 2.349 1.00 0.00 C ATOM 466 C ILE A 33 3.074 -12.006 1.971 1.00 0.00 C ATOM 467 O ILE A 33 1.983 -12.134 2.525 1.00 0.00 O ATOM 468 CB ILE A 33 4.901 -11.302 3.526 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.838 -10.165 3.937 1.00 0.00 C ATOM 470 CG2 ILE A 33 5.699 -12.545 3.156 1.00 0.00 C ATOM 471 CD1 ILE A 33 6.869 -9.824 2.885 1.00 0.00 C ATOM 0 HA ILE A 33 4.640 -10.615 1.495 1.00 0.00 H new ATOM 0 HB ILE A 33 4.260 -11.548 4.373 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.245 -9.277 4.155 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.349 -10.441 4.859 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.323 -12.841 3.999 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.015 -13.356 2.908 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.332 -12.328 2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.499 -9.010 3.243 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.487 -10.699 2.684 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.366 -9.517 1.968 1.00 0.00 H new ATOM 483 N CYS A 34 3.504 -12.844 1.029 1.00 0.00 N ATOM 484 CA CYS A 34 2.694 -13.976 0.595 1.00 0.00 C ATOM 485 C CYS A 34 3.023 -15.218 1.421 1.00 0.00 C ATOM 486 O CYS A 34 4.190 -15.561 1.597 1.00 0.00 O ATOM 487 CB CYS A 34 2.936 -14.247 -0.887 1.00 0.00 C ATOM 488 SG CYS A 34 1.852 -15.498 -1.613 1.00 0.00 S ATOM 0 H CYS A 34 4.403 -12.760 0.555 1.00 0.00 H new ATOM 0 HA CYS A 34 1.642 -13.733 0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.812 -13.315 -1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.971 -14.561 -1.021 1.00 0.00 H new ATOM 0 HG CYS A 34 1.788 -15.323 -2.899 1.00 0.00 H new ATOM 493 N PRO A 35 1.998 -15.909 1.948 1.00 0.00 N ATOM 494 CA PRO A 35 2.199 -17.108 2.764 1.00 0.00 C ATOM 495 C PRO A 35 2.530 -18.348 1.934 1.00 0.00 C ATOM 496 O PRO A 35 2.682 -19.442 2.477 1.00 0.00 O ATOM 497 CB PRO A 35 0.853 -17.278 3.465 1.00 0.00 C ATOM 498 CG PRO A 35 -0.137 -16.703 2.512 1.00 0.00 C ATOM 499 CD PRO A 35 0.567 -15.574 1.804 1.00 0.00 C ATOM 0 HA PRO A 35 3.046 -16.998 3.441 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.642 -18.327 3.672 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.834 -16.755 4.421 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.476 -17.457 1.801 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -1.020 -16.341 3.039 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.273 -15.513 0.756 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.334 -14.610 2.257 1.00 0.00 H new ATOM 507 N GLU A 36 2.640 -18.176 0.620 1.00 0.00 N ATOM 508 CA GLU A 36 2.951 -19.290 -0.268 1.00 0.00 C ATOM 509 C GLU A 36 4.369 -19.170 -0.821 1.00 0.00 C ATOM 510 O GLU A 36 5.195 -20.062 -0.626 1.00 0.00 O ATOM 511 CB GLU A 36 1.940 -19.352 -1.412 1.00 0.00 C ATOM 512 CG GLU A 36 0.534 -19.712 -0.963 1.00 0.00 C ATOM 513 CD GLU A 36 0.470 -21.056 -0.265 1.00 0.00 C ATOM 514 OE1 GLU A 36 0.798 -21.116 0.938 1.00 0.00 O ATOM 515 OE2 GLU A 36 0.094 -22.049 -0.922 1.00 0.00 O ATOM 0 H GLU A 36 2.519 -17.280 0.149 1.00 0.00 H new ATOM 0 HA GLU A 36 2.889 -20.212 0.309 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.915 -18.386 -1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.277 -20.085 -2.144 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.163 -18.939 -0.290 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.128 -19.725 -1.829 1.00 0.00 H new ATOM 522 N CYS A 37 4.651 -18.064 -1.507 1.00 0.00 N ATOM 523 CA CYS A 37 5.977 -17.844 -2.076 1.00 0.00 C ATOM 524 C CYS A 37 6.836 -16.969 -1.169 1.00 0.00 C ATOM 525 O CYS A 37 8.056 -16.912 -1.327 1.00 0.00 O ATOM 526 CB CYS A 37 5.886 -17.198 -3.462 1.00 0.00 C ATOM 527 SG CYS A 37 5.007 -15.623 -3.510 1.00 0.00 S ATOM 0 H CYS A 37 3.984 -17.312 -1.681 1.00 0.00 H new ATOM 0 HA CYS A 37 6.446 -18.823 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.896 -17.046 -3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.392 -17.894 -4.140 1.00 0.00 H new ATOM 0 HG CYS A 37 3.877 -15.737 -2.878 1.00 0.00 H new ATOM 532 N GLY A 38 6.200 -16.277 -0.229 1.00 0.00 N ATOM 533 CA GLY A 38 6.940 -15.411 0.668 1.00 0.00 C ATOM 534 C GLY A 38 7.529 -14.222 -0.062 1.00 0.00 C ATOM 535 O GLY A 38 8.730 -13.969 0.017 1.00 0.00 O ATOM 0 H GLY A 38 5.192 -16.300 -0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.281 -15.061 1.462 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.740 -15.978 1.145 1.00 0.00 H new ATOM 539 N LEU A 39 6.678 -13.494 -0.778 1.00 0.00 N ATOM 540 CA LEU A 39 7.121 -12.325 -1.530 1.00 0.00 C ATOM 541 C LEU A 39 6.688 -11.044 -0.827 1.00 0.00 C ATOM 542 O LEU A 39 5.889 -11.086 0.101 1.00 0.00 O ATOM 543 CB LEU A 39 6.573 -12.372 -2.964 1.00 0.00 C ATOM 544 CG LEU A 39 5.210 -11.701 -3.180 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.384 -10.349 -3.854 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.298 -12.594 -4.008 1.00 0.00 C ATOM 0 H LEU A 39 5.680 -13.692 -0.853 1.00 0.00 H new ATOM 0 HA LEU A 39 8.210 -12.335 -1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.299 -11.899 -3.626 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.496 -13.416 -3.269 1.00 0.00 H new ATOM 0 HG LEU A 39 4.746 -11.546 -2.206 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.408 -9.887 -4.000 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.000 -9.706 -3.226 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.869 -10.484 -4.821 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.337 -12.100 -4.150 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.756 -12.782 -4.979 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.147 -13.541 -3.489 1.00 0.00 H new ATOM 558 N VAL A 40 7.217 -9.911 -1.271 1.00 0.00 N ATOM 559 CA VAL A 40 6.873 -8.628 -0.667 1.00 0.00 C ATOM 560 C VAL A 40 6.227 -7.692 -1.683 1.00 0.00 C ATOM 561 O VAL A 40 6.856 -7.295 -2.664 1.00 0.00 O ATOM 562 CB VAL A 40 8.112 -7.937 -0.067 1.00 0.00 C ATOM 563 CG1 VAL A 40 7.706 -6.697 0.717 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.893 -8.902 0.813 1.00 0.00 C ATOM 0 H VAL A 40 7.882 -9.853 -2.042 1.00 0.00 H new ATOM 0 HA VAL A 40 6.161 -8.840 0.131 1.00 0.00 H new ATOM 0 HB VAL A 40 8.761 -7.625 -0.886 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.595 -6.223 1.133 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.198 -5.997 0.053 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.034 -6.982 1.527 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.764 -8.394 1.227 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.256 -9.250 1.626 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.219 -9.755 0.218 1.00 0.00 H new