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= 0.783 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -5.29! C(o=-7.6!,f=-8.2!) USER MOD Set 1.3: A 34 CYS SG : rot 174:sc= -0.0834 USER MOD Set 1.4: A 37 CYS SG : rot -43:sc= -3.03! USER MOD Single : A 14 THR OG1 : rot -28:sc= 0.457 USER MOD Single : A 17 ASN : amide:sc= -0.331 K(o=-0.33,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -2.877 -9.214 -5.113 1.00 0.00 N ATOM 188 CA THR A 14 -2.570 -10.559 -4.640 1.00 0.00 C ATOM 189 C THR A 14 -1.369 -11.134 -5.386 1.00 0.00 C ATOM 190 O THR A 14 -0.759 -10.458 -6.214 1.00 0.00 O ATOM 191 CB THR A 14 -3.783 -11.473 -4.819 1.00 0.00 C ATOM 192 OG1 THR A 14 -4.464 -11.172 -6.024 1.00 0.00 O ATOM 193 CG2 THR A 14 -4.784 -11.369 -3.690 1.00 0.00 C ATOM 0 HA THR A 14 -2.323 -10.500 -3.580 1.00 0.00 H new ATOM 0 HB THR A 14 -3.380 -12.486 -4.834 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.327 -10.228 -6.250 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.619 -12.043 -3.881 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.303 -11.643 -2.751 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.152 -10.345 -3.624 1.00 0.00 H new ATOM 201 N CYS A 15 -1.037 -12.386 -5.089 1.00 0.00 N ATOM 202 CA CYS A 15 0.090 -13.050 -5.732 1.00 0.00 C ATOM 203 C CYS A 15 -0.276 -13.495 -7.149 1.00 0.00 C ATOM 204 O CYS A 15 -1.280 -14.177 -7.350 1.00 0.00 O ATOM 205 CB CYS A 15 0.532 -14.259 -4.908 1.00 0.00 C ATOM 206 SG CYS A 15 2.119 -14.960 -5.417 1.00 0.00 S ATOM 0 H CYS A 15 -1.532 -12.961 -4.407 1.00 0.00 H new ATOM 0 HA CYS A 15 0.913 -12.338 -5.793 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.596 -13.967 -3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.233 -15.032 -4.978 1.00 0.00 H new ATOM 0 HG CYS A 15 2.216 -16.180 -4.977 1.00 0.00 H new ATOM 211 N PRO A 16 0.534 -13.114 -8.155 1.00 0.00 N ATOM 212 CA PRO A 16 0.279 -13.482 -9.553 1.00 0.00 C ATOM 213 C PRO A 16 0.202 -14.993 -9.754 1.00 0.00 C ATOM 214 O PRO A 16 -0.441 -15.471 -10.689 1.00 0.00 O ATOM 215 CB PRO A 16 1.486 -12.910 -10.306 1.00 0.00 C ATOM 216 CG PRO A 16 2.023 -11.841 -9.419 1.00 0.00 C ATOM 217 CD PRO A 16 1.754 -12.298 -8.015 1.00 0.00 C ATOM 0 HA PRO A 16 -0.680 -13.096 -9.900 1.00 0.00 H new ATOM 0 HB2 PRO A 16 2.235 -13.680 -10.494 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.192 -12.508 -11.275 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.090 -11.696 -9.585 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.536 -10.886 -9.619 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.584 -12.880 -7.615 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.600 -11.456 -7.340 1.00 0.00 H new ATOM 225 N ASN A 17 0.861 -15.741 -8.874 1.00 0.00 N ATOM 226 CA ASN A 17 0.868 -17.198 -8.962 1.00 0.00 C ATOM 227 C ASN A 17 0.041 -17.826 -7.841 1.00 0.00 C ATOM 228 O ASN A 17 -0.387 -18.976 -7.947 1.00 0.00 O ATOM 229 CB ASN A 17 2.306 -17.724 -8.911 1.00 0.00 C ATOM 230 CG ASN A 17 2.777 -18.247 -10.253 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.971 -18.535 -11.139 1.00 0.00 O ATOM 232 ND2 ASN A 17 4.090 -18.375 -10.411 1.00 0.00 N ATOM 0 H ASN A 17 1.397 -15.363 -8.093 1.00 0.00 H new ATOM 0 HA ASN A 17 0.416 -17.479 -9.914 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.971 -16.925 -8.582 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.373 -18.520 -8.170 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.466 -18.724 -11.293 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.722 -18.125 -9.651 1.00 0.00 H new ATOM 239 N HIS A 18 -0.181 -17.069 -6.770 1.00 0.00 N ATOM 240 CA HIS A 18 -0.957 -17.561 -5.637 1.00 0.00 C ATOM 241 C HIS A 18 -2.171 -16.671 -5.383 1.00 0.00 C ATOM 242 O HIS A 18 -2.198 -15.901 -4.422 1.00 0.00 O ATOM 243 CB HIS A 18 -0.083 -17.632 -4.382 1.00 0.00 C ATOM 244 CG HIS A 18 1.080 -18.564 -4.518 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.369 -18.145 -4.274 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.093 -19.869 -4.881 1.00 0.00 C ATOM 247 CE1 HIS A 18 3.131 -19.207 -4.498 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.401 -20.270 -4.866 1.00 0.00 N ATOM 0 H HIS A 18 0.165 -16.115 -6.663 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.310 -18.564 -5.877 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.287 -16.633 -4.149 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.696 -17.949 -3.539 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.236 -20.476 -5.134 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.206 -19.215 -4.397 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.754 -21.200 -5.092 1.00 0.00 H new ATOM 256 N PRO A 19 -3.197 -16.765 -6.247 1.00 0.00 N ATOM 257 CA PRO A 19 -4.420 -15.965 -6.112 1.00 0.00 C ATOM 258 C PRO A 19 -5.224 -16.348 -4.875 1.00 0.00 C ATOM 259 O PRO A 19 -5.792 -15.489 -4.201 1.00 0.00 O ATOM 260 CB PRO A 19 -5.205 -16.290 -7.385 1.00 0.00 C ATOM 261 CG PRO A 19 -4.695 -17.620 -7.820 1.00 0.00 C ATOM 262 CD PRO A 19 -3.248 -17.658 -7.418 1.00 0.00 C ATOM 0 HA PRO A 19 -4.202 -14.904 -5.994 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.277 -16.322 -7.191 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.043 -15.534 -8.153 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.254 -18.427 -7.345 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.805 -17.747 -8.897 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.927 -18.669 -7.167 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.599 -17.307 -8.220 1.00 0.00 H new ATOM 270 N ASP A 20 -5.267 -17.643 -4.581 1.00 0.00 N ATOM 271 CA ASP A 20 -5.999 -18.140 -3.422 1.00 0.00 C ATOM 272 C ASP A 20 -5.450 -17.531 -2.135 1.00 0.00 C ATOM 273 O ASP A 20 -6.187 -17.318 -1.173 1.00 0.00 O ATOM 274 CB ASP A 20 -5.916 -19.665 -3.354 1.00 0.00 C ATOM 275 CG ASP A 20 -7.145 -20.283 -2.716 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.569 -19.794 -1.647 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.685 -21.255 -3.286 1.00 0.00 O ATOM 0 H ASP A 20 -4.804 -18.367 -5.129 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.043 -17.846 -3.528 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.793 -20.065 -4.361 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.031 -19.953 -2.786 1.00 0.00 H new ATOM 282 N ALA A 21 -4.150 -17.252 -2.129 1.00 0.00 N ATOM 283 CA ALA A 21 -3.499 -16.665 -0.965 1.00 0.00 C ATOM 284 C ALA A 21 -3.295 -15.165 -1.152 1.00 0.00 C ATOM 285 O ALA A 21 -2.812 -14.720 -2.193 1.00 0.00 O ATOM 286 CB ALA A 21 -2.169 -17.353 -0.702 1.00 0.00 C ATOM 0 H ALA A 21 -3.527 -17.424 -2.918 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.147 -16.813 -0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.694 -16.904 0.170 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.338 -18.414 -0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.520 -17.235 -1.570 1.00 0.00 H new ATOM 292 N ILE A 22 -3.668 -14.392 -0.140 1.00 0.00 N ATOM 293 CA ILE A 22 -3.529 -12.942 -0.195 1.00 0.00 C ATOM 294 C ILE A 22 -2.339 -12.470 0.635 1.00 0.00 C ATOM 295 O ILE A 22 -2.142 -12.918 1.765 1.00 0.00 O ATOM 296 CB ILE A 22 -4.805 -12.237 0.307 1.00 0.00 C ATOM 297 CG1 ILE A 22 -6.038 -12.789 -0.412 1.00 0.00 C ATOM 298 CG2 ILE A 22 -4.696 -10.733 0.106 1.00 0.00 C ATOM 299 CD1 ILE A 22 -7.219 -13.022 0.506 1.00 0.00 C ATOM 0 H ILE A 22 -4.069 -14.745 0.729 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.364 -12.679 -1.240 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.913 -12.433 1.374 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.331 -12.094 -1.199 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.775 -13.728 -0.898 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.605 -10.251 0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.839 -10.353 0.662 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.565 -10.516 -0.954 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.057 -13.413 -0.071 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.943 -13.740 1.278 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.508 -12.080 0.973 1.00 0.00 H new ATOM 311 N LEU A 23 -1.552 -11.561 0.068 1.00 0.00 N ATOM 312 CA LEU A 23 -0.383 -11.024 0.757 1.00 0.00 C ATOM 313 C LEU A 23 -0.781 -10.410 2.097 1.00 0.00 C ATOM 314 O LEU A 23 -1.479 -9.397 2.145 1.00 0.00 O ATOM 315 CB LEU A 23 0.307 -9.974 -0.114 1.00 0.00 C ATOM 316 CG LEU A 23 1.408 -10.520 -1.022 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.805 -11.254 -2.209 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.316 -9.395 -1.495 1.00 0.00 C ATOM 0 H LEU A 23 -1.702 -11.181 -0.866 1.00 0.00 H new ATOM 0 HA LEU A 23 0.311 -11.844 0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.445 -9.484 -0.732 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.735 -9.209 0.534 1.00 0.00 H new ATOM 0 HG LEU A 23 2.007 -11.227 -0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.604 -11.636 -2.845 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.197 -12.085 -1.852 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.182 -10.568 -2.783 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.094 -9.802 -2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.730 -8.663 -2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.776 -8.912 -0.633 1.00 0.00 H new ATOM 330 N VAL A 24 -0.337 -11.034 3.183 1.00 0.00 N ATOM 331 CA VAL A 24 -0.652 -10.553 4.524 1.00 0.00 C ATOM 332 C VAL A 24 0.280 -9.419 4.936 1.00 0.00 C ATOM 333 O VAL A 24 1.364 -9.260 4.377 1.00 0.00 O ATOM 334 CB VAL A 24 -0.556 -11.683 5.567 1.00 0.00 C ATOM 335 CG1 VAL A 24 -1.132 -11.231 6.899 1.00 0.00 C ATOM 336 CG2 VAL A 24 -1.261 -12.937 5.068 1.00 0.00 C ATOM 0 H VAL A 24 0.242 -11.874 3.161 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.677 -10.185 4.492 1.00 0.00 H new ATOM 0 HB VAL A 24 0.496 -11.924 5.716 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.055 -12.042 7.623 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.575 -10.367 7.262 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.179 -10.959 6.769 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.181 -13.723 5.819 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.312 -12.715 4.885 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.795 -13.272 4.142 1.00 0.00 H new ATOM 464 N ILE A 33 3.133 -9.634 2.398 1.00 0.00 N ATOM 465 CA ILE A 33 3.884 -10.800 1.950 1.00 0.00 C ATOM 466 C ILE A 33 2.958 -11.991 1.701 1.00 0.00 C ATOM 467 O ILE A 33 1.973 -12.178 2.414 1.00 0.00 O ATOM 468 CB ILE A 33 4.964 -11.198 2.979 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.836 -12.335 2.437 1.00 0.00 C ATOM 470 CG2 ILE A 33 4.319 -11.598 4.299 1.00 0.00 C ATOM 471 CD1 ILE A 33 7.285 -11.944 2.242 1.00 0.00 C ATOM 0 HA ILE A 33 4.370 -10.527 1.014 1.00 0.00 H new ATOM 0 HB ILE A 33 5.605 -10.334 3.156 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.785 -13.180 3.123 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.428 -12.673 1.485 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.094 -11.876 5.013 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.746 -10.759 4.693 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.654 -12.447 4.137 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.843 -12.797 1.856 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.347 -11.119 1.532 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.710 -11.634 3.197 1.00 0.00 H new ATOM 483 N CYS A 34 3.278 -12.791 0.686 1.00 0.00 N ATOM 484 CA CYS A 34 2.470 -13.957 0.350 1.00 0.00 C ATOM 485 C CYS A 34 2.933 -15.174 1.150 1.00 0.00 C ATOM 486 O CYS A 34 4.042 -15.665 0.954 1.00 0.00 O ATOM 487 CB CYS A 34 2.574 -14.225 -1.153 1.00 0.00 C ATOM 488 SG CYS A 34 1.857 -15.788 -1.717 1.00 0.00 S ATOM 0 H CYS A 34 4.090 -12.652 0.084 1.00 0.00 H new ATOM 0 HA CYS A 34 1.428 -13.764 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.085 -13.408 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.626 -14.205 -1.436 1.00 0.00 H new ATOM 0 HG CYS A 34 1.889 -15.837 -3.016 1.00 0.00 H new ATOM 493 N PRO A 35 2.091 -15.678 2.073 1.00 0.00 N ATOM 494 CA PRO A 35 2.439 -16.837 2.901 1.00 0.00 C ATOM 495 C PRO A 35 2.805 -18.059 2.066 1.00 0.00 C ATOM 496 O PRO A 35 3.491 -18.963 2.541 1.00 0.00 O ATOM 497 CB PRO A 35 1.168 -17.106 3.720 1.00 0.00 C ATOM 498 CG PRO A 35 0.084 -16.346 3.033 1.00 0.00 C ATOM 499 CD PRO A 35 0.749 -15.165 2.390 1.00 0.00 C ATOM 0 HA PRO A 35 3.316 -16.639 3.517 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.940 -18.171 3.753 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.288 -16.774 4.751 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.415 -16.966 2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.678 -16.025 3.743 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.219 -14.840 1.495 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.792 -14.309 3.063 1.00 0.00 H new ATOM 507 N GLU A 36 2.350 -18.080 0.817 1.00 0.00 N ATOM 508 CA GLU A 36 2.639 -19.192 -0.077 1.00 0.00 C ATOM 509 C GLU A 36 4.112 -19.193 -0.477 1.00 0.00 C ATOM 510 O GLU A 36 4.884 -20.039 -0.024 1.00 0.00 O ATOM 511 CB GLU A 36 1.753 -19.119 -1.321 1.00 0.00 C ATOM 512 CG GLU A 36 0.973 -20.397 -1.588 1.00 0.00 C ATOM 513 CD GLU A 36 0.000 -20.729 -0.473 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.984 -19.979 -0.301 1.00 0.00 O ATOM 515 OE2 GLU A 36 0.223 -21.739 0.228 1.00 0.00 O ATOM 0 H GLU A 36 1.781 -17.341 0.403 1.00 0.00 H new ATOM 0 HA GLU A 36 2.425 -20.121 0.452 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.052 -18.292 -1.210 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.375 -18.895 -2.188 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.425 -20.295 -2.525 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.671 -21.225 -1.715 1.00 0.00 H new ATOM 522 N CYS A 37 4.502 -18.238 -1.319 1.00 0.00 N ATOM 523 CA CYS A 37 5.888 -18.140 -1.761 1.00 0.00 C ATOM 524 C CYS A 37 6.707 -17.298 -0.791 1.00 0.00 C ATOM 525 O CYS A 37 7.818 -17.670 -0.414 1.00 0.00 O ATOM 526 CB CYS A 37 5.983 -17.541 -3.169 1.00 0.00 C ATOM 527 SG CYS A 37 5.154 -15.951 -3.384 1.00 0.00 S ATOM 0 H CYS A 37 3.882 -17.527 -1.706 1.00 0.00 H new ATOM 0 HA CYS A 37 6.293 -19.152 -1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.036 -17.422 -3.426 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.560 -18.252 -3.879 1.00 0.00 H new ATOM 0 HG CYS A 37 3.997 -15.981 -2.791 1.00 0.00 H new ATOM 532 N GLY A 38 6.150 -16.162 -0.391 1.00 0.00 N ATOM 533 CA GLY A 38 6.842 -15.285 0.532 1.00 0.00 C ATOM 534 C GLY A 38 7.480 -14.101 -0.165 1.00 0.00 C ATOM 535 O GLY A 38 8.673 -13.845 0.001 1.00 0.00 O ATOM 0 H GLY A 38 5.232 -15.833 -0.689 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.139 -14.925 1.283 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.611 -15.850 1.059 1.00 0.00 H new ATOM 539 N LEU A 39 6.684 -13.371 -0.940 1.00 0.00 N ATOM 540 CA LEU A 39 7.186 -12.201 -1.653 1.00 0.00 C ATOM 541 C LEU A 39 6.711 -10.929 -0.968 1.00 0.00 C ATOM 542 O LEU A 39 5.852 -10.980 -0.094 1.00 0.00 O ATOM 543 CB LEU A 39 6.752 -12.233 -3.125 1.00 0.00 C ATOM 544 CG LEU A 39 5.327 -11.745 -3.416 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.352 -10.589 -4.403 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.471 -12.882 -3.954 1.00 0.00 C ATOM 0 H LEU A 39 5.694 -13.567 -1.090 1.00 0.00 H new ATOM 0 HA LEU A 39 8.276 -12.217 -1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.448 -11.624 -3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.846 -13.256 -3.489 1.00 0.00 H new ATOM 0 HG LEU A 39 4.887 -11.395 -2.482 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.333 -10.255 -4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.930 -9.765 -3.984 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.811 -10.917 -5.336 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.464 -12.516 -4.154 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.909 -13.262 -4.877 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.426 -13.684 -3.217 1.00 0.00 H new ATOM 558 N VAL A 40 7.282 -9.793 -1.347 1.00 0.00 N ATOM 559 CA VAL A 40 6.909 -8.524 -0.734 1.00 0.00 C ATOM 560 C VAL A 40 6.344 -7.542 -1.755 1.00 0.00 C ATOM 561 O VAL A 40 7.027 -7.147 -2.701 1.00 0.00 O ATOM 562 CB VAL A 40 8.110 -7.869 -0.027 1.00 0.00 C ATOM 563 CG1 VAL A 40 7.663 -6.665 0.786 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.828 -8.880 0.854 1.00 0.00 C ATOM 0 H VAL A 40 7.999 -9.723 -2.069 1.00 0.00 H new ATOM 0 HA VAL A 40 6.136 -8.755 -0.001 1.00 0.00 H new ATOM 0 HB VAL A 40 8.809 -7.523 -0.788 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.527 -6.217 1.277 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.200 -5.932 0.126 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.941 -6.982 1.539 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.674 -8.399 1.345 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.139 -9.260 1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.187 -9.707 0.241 1.00 0.00 H new