USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=5 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 120:sc= -1.49 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -7.59! C(o=-12!,f=-11!) USER MOD Set 1.3: A 34 CYS SG : rot 154:sc= 0.236 USER MOD Set 1.4: A 37 CYS SG : rot -47:sc= -1.98! USER MOD Single : A 14 THR OG1 : rot 26:sc= 0.683 USER MOD Single : A 17 ASN : amide:sc= -0.03 X(o=-0.03,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.776 -10.080 -3.991 1.00 0.00 N ATOM 188 CA THR A 14 -4.335 -11.461 -4.143 1.00 0.00 C ATOM 189 C THR A 14 -2.950 -11.532 -4.779 1.00 0.00 C ATOM 190 O THR A 14 -2.435 -10.533 -5.281 1.00 0.00 O ATOM 191 CB THR A 14 -5.337 -12.247 -4.992 1.00 0.00 C ATOM 192 OG1 THR A 14 -6.609 -11.623 -4.973 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.520 -13.676 -4.529 1.00 0.00 C ATOM 0 HA THR A 14 -4.278 -11.905 -3.149 1.00 0.00 H new ATOM 0 HB THR A 14 -4.918 -12.258 -5.998 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.501 -10.664 -4.800 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.243 -14.177 -5.173 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.565 -14.200 -4.579 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.884 -13.682 -3.502 1.00 0.00 H new ATOM 201 N CYS A 15 -2.357 -12.720 -4.755 1.00 0.00 N ATOM 202 CA CYS A 15 -1.033 -12.928 -5.331 1.00 0.00 C ATOM 203 C CYS A 15 -1.146 -13.355 -6.796 1.00 0.00 C ATOM 204 O CYS A 15 -2.024 -14.140 -7.152 1.00 0.00 O ATOM 205 CB CYS A 15 -0.272 -13.987 -4.526 1.00 0.00 C ATOM 206 SG CYS A 15 1.280 -14.539 -5.278 1.00 0.00 S ATOM 0 H CYS A 15 -2.772 -13.555 -4.342 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.482 -11.988 -5.289 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.057 -13.586 -3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.920 -14.852 -4.386 1.00 0.00 H new ATOM 0 HG CYS A 15 2.268 -14.283 -4.473 1.00 0.00 H new ATOM 211 N PRO A 16 -0.260 -12.840 -7.667 1.00 0.00 N ATOM 212 CA PRO A 16 -0.275 -13.175 -9.095 1.00 0.00 C ATOM 213 C PRO A 16 -0.171 -14.675 -9.346 1.00 0.00 C ATOM 214 O PRO A 16 -0.847 -15.216 -10.220 1.00 0.00 O ATOM 215 CB PRO A 16 0.960 -12.457 -9.649 1.00 0.00 C ATOM 216 CG PRO A 16 1.240 -11.365 -8.676 1.00 0.00 C ATOM 217 CD PRO A 16 0.820 -11.893 -7.333 1.00 0.00 C ATOM 0 HA PRO A 16 -1.209 -12.872 -9.567 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.807 -13.137 -9.733 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.771 -12.059 -10.646 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.298 -11.101 -8.679 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.685 -10.462 -8.932 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.644 -12.387 -6.819 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.468 -11.095 -6.679 1.00 0.00 H new ATOM 225 N ASN A 17 0.686 -15.336 -8.580 1.00 0.00 N ATOM 226 CA ASN A 17 0.890 -16.775 -8.723 1.00 0.00 C ATOM 227 C ASN A 17 0.168 -17.562 -7.627 1.00 0.00 C ATOM 228 O ASN A 17 0.200 -18.792 -7.620 1.00 0.00 O ATOM 229 CB ASN A 17 2.384 -17.101 -8.698 1.00 0.00 C ATOM 230 CG ASN A 17 3.002 -17.077 -10.082 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.480 -17.681 -11.018 1.00 0.00 O ATOM 232 ND2 ASN A 17 4.121 -16.374 -10.218 1.00 0.00 N ATOM 0 H ASN A 17 1.252 -14.900 -7.852 1.00 0.00 H new ATOM 0 HA ASN A 17 0.468 -17.073 -9.683 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.899 -16.383 -8.060 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.531 -18.085 -8.254 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.582 -16.320 -11.126 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.519 -15.888 -9.414 1.00 0.00 H new ATOM 239 N HIS A 18 -0.484 -16.856 -6.706 1.00 0.00 N ATOM 240 CA HIS A 18 -1.206 -17.510 -5.620 1.00 0.00 C ATOM 241 C HIS A 18 -2.573 -16.862 -5.405 1.00 0.00 C ATOM 242 O HIS A 18 -2.754 -16.066 -4.484 1.00 0.00 O ATOM 243 CB HIS A 18 -0.393 -17.458 -4.325 1.00 0.00 C ATOM 244 CG HIS A 18 0.861 -18.272 -4.374 1.00 0.00 C ATOM 245 ND1 HIS A 18 1.013 -19.593 -4.631 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 2.094 -17.709 -4.135 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 2.353 -19.859 -4.551 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 2.963 -18.703 -4.251 1.00 0.00 N flip ATOM 0 H HIS A 18 -0.527 -15.837 -6.690 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.357 -18.553 -5.899 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.135 -16.421 -4.109 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.014 -17.811 -3.501 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.272 -20.261 -4.843 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.308 -16.676 -3.902 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.829 -20.817 -4.701 1.00 0.00 H new ATOM 256 N PRO A 19 -3.557 -17.201 -6.255 1.00 0.00 N ATOM 257 CA PRO A 19 -4.913 -16.652 -6.154 1.00 0.00 C ATOM 258 C PRO A 19 -5.631 -17.114 -4.890 1.00 0.00 C ATOM 259 O PRO A 19 -6.541 -16.445 -4.401 1.00 0.00 O ATOM 260 CB PRO A 19 -5.617 -17.197 -7.399 1.00 0.00 C ATOM 261 CG PRO A 19 -4.852 -18.421 -7.766 1.00 0.00 C ATOM 262 CD PRO A 19 -3.426 -18.147 -7.378 1.00 0.00 C ATOM 0 HA PRO A 19 -4.907 -15.563 -6.098 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.661 -17.431 -7.192 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.608 -16.468 -8.209 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.238 -19.295 -7.242 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.934 -18.627 -8.833 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.908 -19.058 -7.078 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.860 -17.716 -8.204 1.00 0.00 H new ATOM 270 N ASP A 20 -5.213 -18.262 -4.361 1.00 0.00 N ATOM 271 CA ASP A 20 -5.816 -18.810 -3.153 1.00 0.00 C ATOM 272 C ASP A 20 -5.296 -18.090 -1.912 1.00 0.00 C ATOM 273 O ASP A 20 -6.068 -17.713 -1.031 1.00 0.00 O ATOM 274 CB ASP A 20 -5.526 -20.308 -3.046 1.00 0.00 C ATOM 275 CG ASP A 20 -4.040 -20.611 -3.042 1.00 0.00 C ATOM 276 OD1 ASP A 20 -3.336 -20.142 -3.960 1.00 0.00 O ATOM 277 OD2 ASP A 20 -3.581 -21.317 -2.119 1.00 0.00 O ATOM 0 H ASP A 20 -4.460 -18.829 -4.751 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.894 -18.660 -3.215 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.976 -20.698 -2.133 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.998 -20.827 -3.881 1.00 0.00 H new ATOM 282 N ALA A 21 -3.981 -17.901 -1.852 1.00 0.00 N ATOM 283 CA ALA A 21 -3.357 -17.225 -0.721 1.00 0.00 C ATOM 284 C ALA A 21 -3.042 -15.771 -1.061 1.00 0.00 C ATOM 285 O ALA A 21 -2.173 -15.489 -1.886 1.00 0.00 O ATOM 286 CB ALA A 21 -2.091 -17.956 -0.301 1.00 0.00 C ATOM 0 H ALA A 21 -3.328 -18.207 -2.573 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.061 -17.235 0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.636 -17.440 0.544 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.339 -18.977 -0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.389 -17.976 -1.134 1.00 0.00 H new ATOM 292 N ILE A 22 -3.759 -14.852 -0.422 1.00 0.00 N ATOM 293 CA ILE A 22 -3.566 -13.430 -0.656 1.00 0.00 C ATOM 294 C ILE A 22 -2.324 -12.910 0.061 1.00 0.00 C ATOM 295 O ILE A 22 -1.921 -13.444 1.096 1.00 0.00 O ATOM 296 CB ILE A 22 -4.790 -12.627 -0.182 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.176 -13.028 1.244 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.960 -12.833 -1.133 1.00 0.00 C ATOM 299 CD1 ILE A 22 -5.426 -11.848 2.157 1.00 0.00 C ATOM 0 H ILE A 22 -4.481 -15.071 0.264 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.436 -13.298 -1.730 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.530 -11.568 -0.180 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.073 -13.646 1.209 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.382 -13.643 1.667 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.818 -12.259 -0.784 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.681 -12.497 -2.132 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.221 -13.891 -1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.695 -12.207 3.150 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.523 -11.241 2.223 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.241 -11.244 1.757 1.00 0.00 H new ATOM 311 N LEU A 23 -1.724 -11.861 -0.493 1.00 0.00 N ATOM 312 CA LEU A 23 -0.529 -11.261 0.092 1.00 0.00 C ATOM 313 C LEU A 23 -0.859 -10.603 1.430 1.00 0.00 C ATOM 314 O LEU A 23 -1.540 -9.580 1.478 1.00 0.00 O ATOM 315 CB LEU A 23 0.065 -10.226 -0.867 1.00 0.00 C ATOM 316 CG LEU A 23 1.237 -10.728 -1.712 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.739 -11.283 -3.038 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.247 -9.611 -1.942 1.00 0.00 C ATOM 0 H LEU A 23 -2.046 -11.408 -1.348 1.00 0.00 H new ATOM 0 HA LEU A 23 0.204 -12.049 0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.722 -9.877 -1.535 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.397 -9.364 -0.288 1.00 0.00 H new ATOM 0 HG LEU A 23 1.734 -11.532 -1.169 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.586 -11.636 -3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.056 -12.112 -2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.217 -10.500 -3.587 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.074 -9.987 -2.545 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.763 -8.785 -2.463 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.627 -9.261 -0.982 1.00 0.00 H new ATOM 330 N VAL A 24 -0.369 -11.196 2.514 1.00 0.00 N ATOM 331 CA VAL A 24 -0.611 -10.667 3.854 1.00 0.00 C ATOM 332 C VAL A 24 -0.165 -9.212 3.960 1.00 0.00 C ATOM 333 O VAL A 24 0.630 -8.734 3.150 1.00 0.00 O ATOM 334 CB VAL A 24 0.123 -11.496 4.927 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.342 -11.099 6.319 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.087 -12.984 4.691 1.00 0.00 C ATOM 0 H VAL A 24 0.198 -12.043 2.492 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.685 -10.729 4.029 1.00 0.00 H new ATOM 0 HB VAL A 24 1.190 -11.288 4.852 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.187 -11.695 7.063 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.133 -10.042 6.485 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.414 -11.275 6.409 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.439 -13.552 5.459 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.152 -13.213 4.736 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.301 -13.255 3.709 1.00 0.00 H new ATOM 464 N ILE A 33 3.352 -9.432 2.402 1.00 0.00 N ATOM 465 CA ILE A 33 4.115 -10.660 2.217 1.00 0.00 C ATOM 466 C ILE A 33 3.194 -11.842 1.934 1.00 0.00 C ATOM 467 O ILE A 33 2.180 -12.022 2.606 1.00 0.00 O ATOM 468 CB ILE A 33 4.979 -10.974 3.456 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.830 -12.226 3.217 1.00 0.00 C ATOM 470 CG2 ILE A 33 4.100 -11.147 4.687 1.00 0.00 C ATOM 471 CD1 ILE A 33 7.305 -11.932 3.052 1.00 0.00 C ATOM 0 HA ILE A 33 4.769 -10.503 1.359 1.00 0.00 H new ATOM 0 HB ILE A 33 5.652 -10.134 3.630 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.696 -12.912 4.054 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.468 -12.737 2.325 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.725 -11.368 5.552 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.542 -10.228 4.868 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.403 -11.969 4.524 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.845 -12.864 2.886 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.451 -11.271 2.198 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.683 -11.449 3.953 1.00 0.00 H new ATOM 483 N CYS A 34 3.552 -12.649 0.938 1.00 0.00 N ATOM 484 CA CYS A 34 2.747 -13.810 0.577 1.00 0.00 C ATOM 485 C CYS A 34 3.167 -15.034 1.387 1.00 0.00 C ATOM 486 O CYS A 34 4.358 -15.310 1.532 1.00 0.00 O ATOM 487 CB CYS A 34 2.891 -14.095 -0.915 1.00 0.00 C ATOM 488 SG CYS A 34 1.743 -15.330 -1.569 1.00 0.00 S ATOM 0 H CYS A 34 4.390 -12.520 0.370 1.00 0.00 H new ATOM 0 HA CYS A 34 1.703 -13.592 0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.750 -13.163 -1.463 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.910 -14.429 -1.110 1.00 0.00 H new ATOM 0 HG CYS A 34 1.544 -15.110 -2.835 1.00 0.00 H new ATOM 493 N PRO A 35 2.196 -15.790 1.928 1.00 0.00 N ATOM 494 CA PRO A 35 2.484 -16.985 2.723 1.00 0.00 C ATOM 495 C PRO A 35 2.878 -18.183 1.862 1.00 0.00 C ATOM 496 O PRO A 35 3.168 -19.261 2.382 1.00 0.00 O ATOM 497 CB PRO A 35 1.160 -17.251 3.435 1.00 0.00 C ATOM 498 CG PRO A 35 0.124 -16.724 2.505 1.00 0.00 C ATOM 499 CD PRO A 35 0.745 -15.540 1.811 1.00 0.00 C ATOM 0 HA PRO A 35 3.329 -16.836 3.395 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.018 -18.315 3.625 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.120 -16.747 4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.175 -17.485 1.784 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.774 -16.430 3.049 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.432 -15.477 0.769 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.460 -14.602 2.287 1.00 0.00 H new ATOM 507 N GLU A 36 2.884 -17.993 0.545 1.00 0.00 N ATOM 508 CA GLU A 36 3.240 -19.063 -0.378 1.00 0.00 C ATOM 509 C GLU A 36 4.598 -18.800 -1.028 1.00 0.00 C ATOM 510 O GLU A 36 5.601 -19.404 -0.646 1.00 0.00 O ATOM 511 CB GLU A 36 2.161 -19.216 -1.449 1.00 0.00 C ATOM 512 CG GLU A 36 0.815 -19.657 -0.898 1.00 0.00 C ATOM 513 CD GLU A 36 0.649 -21.165 -0.901 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.358 -21.839 -1.677 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.190 -21.671 -0.126 1.00 0.00 O ATOM 0 H GLU A 36 2.647 -17.109 0.095 1.00 0.00 H new ATOM 0 HA GLU A 36 3.311 -19.991 0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.038 -18.265 -1.967 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.496 -19.942 -2.190 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.704 -19.285 0.121 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.019 -19.206 -1.490 1.00 0.00 H new ATOM 522 N CYS A 37 4.633 -17.897 -2.009 1.00 0.00 N ATOM 523 CA CYS A 37 5.886 -17.574 -2.690 1.00 0.00 C ATOM 524 C CYS A 37 6.832 -16.820 -1.763 1.00 0.00 C ATOM 525 O CYS A 37 8.033 -16.739 -2.022 1.00 0.00 O ATOM 526 CB CYS A 37 5.641 -16.743 -3.957 1.00 0.00 C ATOM 527 SG CYS A 37 4.676 -15.239 -3.706 1.00 0.00 S ATOM 0 H CYS A 37 3.819 -17.383 -2.346 1.00 0.00 H new ATOM 0 HA CYS A 37 6.345 -18.520 -2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.605 -16.471 -4.387 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.130 -17.367 -4.690 1.00 0.00 H new ATOM 0 HG CYS A 37 3.630 -15.510 -2.984 1.00 0.00 H new ATOM 532 N GLY A 38 6.289 -16.263 -0.684 1.00 0.00 N ATOM 533 CA GLY A 38 7.109 -15.521 0.252 1.00 0.00 C ATOM 534 C GLY A 38 7.664 -14.254 -0.362 1.00 0.00 C ATOM 535 O GLY A 38 8.861 -13.985 -0.269 1.00 0.00 O ATOM 0 H GLY A 38 5.299 -16.313 -0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.517 -15.269 1.132 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.932 -16.150 0.591 1.00 0.00 H new ATOM 539 N LEU A 39 6.792 -13.472 -0.992 1.00 0.00 N ATOM 540 CA LEU A 39 7.208 -12.227 -1.622 1.00 0.00 C ATOM 541 C LEU A 39 7.037 -11.058 -0.661 1.00 0.00 C ATOM 542 O LEU A 39 6.473 -11.214 0.421 1.00 0.00 O ATOM 543 CB LEU A 39 6.415 -11.986 -2.913 1.00 0.00 C ATOM 544 CG LEU A 39 5.087 -11.242 -2.745 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.248 -9.774 -3.109 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.000 -11.886 -3.594 1.00 0.00 C ATOM 0 H LEU A 39 5.797 -13.679 -1.079 1.00 0.00 H new ATOM 0 HA LEU A 39 8.264 -12.307 -1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.042 -11.422 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.214 -12.950 -3.380 1.00 0.00 H new ATOM 0 HG LEU A 39 4.788 -11.307 -1.699 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.294 -9.261 -2.984 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.994 -9.317 -2.458 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.572 -9.690 -4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.064 -11.343 -3.461 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.292 -11.854 -4.644 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.865 -12.923 -3.286 1.00 0.00 H new ATOM 558 N VAL A 40 7.530 -9.891 -1.061 1.00 0.00 N ATOM 559 CA VAL A 40 7.434 -8.697 -0.232 1.00 0.00 C ATOM 560 C VAL A 40 7.151 -7.458 -1.075 1.00 0.00 C ATOM 561 O VAL A 40 8.006 -7.004 -1.835 1.00 0.00 O ATOM 562 CB VAL A 40 8.728 -8.466 0.571 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.537 -7.348 1.585 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.167 -9.750 1.259 1.00 0.00 C ATOM 0 H VAL A 40 8.000 -9.747 -1.955 1.00 0.00 H new ATOM 0 HA VAL A 40 6.606 -8.861 0.458 1.00 0.00 H new ATOM 0 HB VAL A 40 9.514 -8.165 -0.122 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.462 -7.200 2.142 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.275 -6.426 1.065 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.737 -7.615 2.275 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.083 -9.567 1.821 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.384 -10.084 1.940 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.349 -10.520 0.510 1.00 0.00 H new