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 -159:sc= -0.571 USER MOD Set 1.2: A 17 ASN : amide:sc= -3.47 K(o=-19,f=-21!) USER MOD Set 1.3: A 18 HIS : no HD1:sc= -11.2! C(o=-19!,f=-19!) USER MOD Set 1.4: A 34 CYS SG : rot 165:sc= 0.07 USER MOD Set 1.5: A 37 CYS SG : rot -42:sc= -3.6! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.742 -9.692 -3.791 1.00 0.00 N ATOM 188 CA THR A 14 -3.575 -11.116 -4.063 1.00 0.00 C ATOM 189 C THR A 14 -2.211 -11.398 -4.686 1.00 0.00 C ATOM 190 O THR A 14 -1.364 -10.510 -4.778 1.00 0.00 O ATOM 191 CB THR A 14 -4.686 -11.618 -4.987 1.00 0.00 C ATOM 192 OG1 THR A 14 -4.436 -11.238 -6.328 1.00 0.00 O ATOM 193 CG2 THR A 14 -6.058 -11.100 -4.612 1.00 0.00 C ATOM 0 HA THR A 14 -3.636 -11.648 -3.114 1.00 0.00 H new ATOM 0 HB THR A 14 -4.682 -12.702 -4.877 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.157 -11.570 -6.902 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.799 -11.495 -5.308 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.304 -11.421 -3.600 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.061 -10.011 -4.658 1.00 0.00 H new ATOM 201 N CYS A 15 -2.007 -12.641 -5.110 1.00 0.00 N ATOM 202 CA CYS A 15 -0.746 -13.043 -5.723 1.00 0.00 C ATOM 203 C CYS A 15 -0.976 -13.583 -7.135 1.00 0.00 C ATOM 204 O CYS A 15 -1.854 -14.420 -7.349 1.00 0.00 O ATOM 205 CB CYS A 15 -0.062 -14.106 -4.862 1.00 0.00 C ATOM 206 SG CYS A 15 1.526 -14.679 -5.510 1.00 0.00 S ATOM 0 H CYS A 15 -2.699 -13.387 -5.040 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.102 -12.166 -5.791 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.091 -13.703 -3.861 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.730 -14.961 -4.762 1.00 0.00 H new ATOM 0 HG CYS A 15 1.811 -15.839 -4.996 1.00 0.00 H new ATOM 211 N PRO A 16 -0.194 -13.109 -8.123 1.00 0.00 N ATOM 212 CA PRO A 16 -0.329 -13.552 -9.516 1.00 0.00 C ATOM 213 C PRO A 16 -0.208 -15.065 -9.665 1.00 0.00 C ATOM 214 O PRO A 16 -0.787 -15.657 -10.575 1.00 0.00 O ATOM 215 CB PRO A 16 0.834 -12.856 -10.231 1.00 0.00 C ATOM 216 CG PRO A 16 1.160 -11.681 -9.377 1.00 0.00 C ATOM 217 CD PRO A 16 0.875 -12.106 -7.965 1.00 0.00 C ATOM 0 HA PRO A 16 -1.310 -13.303 -9.921 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.691 -13.522 -10.331 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.551 -12.547 -11.237 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.204 -11.391 -9.494 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.556 -10.817 -9.654 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.758 -12.531 -7.487 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.551 -11.267 -7.350 1.00 0.00 H new ATOM 225 N ASN A 17 0.552 -15.685 -8.769 1.00 0.00 N ATOM 226 CA ASN A 17 0.752 -17.130 -8.806 1.00 0.00 C ATOM 227 C ASN A 17 0.070 -17.825 -7.627 1.00 0.00 C ATOM 228 O ASN A 17 0.006 -19.054 -7.578 1.00 0.00 O ATOM 229 CB ASN A 17 2.248 -17.460 -8.809 1.00 0.00 C ATOM 230 CG ASN A 17 3.023 -16.652 -7.787 1.00 0.00 C ATOM 231 OD1 ASN A 17 3.087 -15.425 -7.867 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.620 -17.337 -6.820 1.00 0.00 N ATOM 0 H ASN A 17 1.039 -15.211 -8.009 1.00 0.00 H new ATOM 0 HA ASN A 17 0.297 -17.500 -9.725 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.383 -18.522 -8.605 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.656 -17.271 -9.802 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.158 -16.847 -6.105 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.541 -18.354 -6.792 1.00 0.00 H new ATOM 239 N HIS A 18 -0.437 -17.040 -6.680 1.00 0.00 N ATOM 240 CA HIS A 18 -1.110 -17.598 -5.512 1.00 0.00 C ATOM 241 C HIS A 18 -2.424 -16.867 -5.238 1.00 0.00 C ATOM 242 O HIS A 18 -2.540 -16.121 -4.267 1.00 0.00 O ATOM 243 CB HIS A 18 -0.203 -17.517 -4.282 1.00 0.00 C ATOM 244 CG HIS A 18 1.049 -18.327 -4.404 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.288 -17.756 -4.228 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.196 -19.647 -4.672 1.00 0.00 C ATOM 247 CE1 HIS A 18 3.156 -18.743 -4.389 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.540 -19.904 -4.661 1.00 0.00 N ATOM 0 H HIS A 18 -0.395 -16.021 -6.698 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.332 -18.644 -5.721 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.065 -16.475 -4.107 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.760 -17.854 -3.408 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.405 -20.359 -4.858 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.227 -18.628 -4.311 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.988 -20.805 -4.828 1.00 0.00 H new ATOM 256 N PRO A 19 -3.438 -17.078 -6.095 1.00 0.00 N ATOM 257 CA PRO A 19 -4.747 -16.438 -5.938 1.00 0.00 C ATOM 258 C PRO A 19 -5.389 -16.768 -4.596 1.00 0.00 C ATOM 259 O PRO A 19 -5.810 -15.876 -3.860 1.00 0.00 O ATOM 260 CB PRO A 19 -5.582 -17.024 -7.082 1.00 0.00 C ATOM 261 CG PRO A 19 -4.590 -17.531 -8.071 1.00 0.00 C ATOM 262 CD PRO A 19 -3.388 -17.956 -7.276 1.00 0.00 C ATOM 0 HA PRO A 19 -4.671 -15.351 -5.967 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.229 -17.826 -6.726 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.228 -16.267 -7.526 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.998 -18.368 -8.638 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.327 -16.756 -8.791 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.441 -19.009 -6.998 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.465 -17.821 -7.839 1.00 0.00 H new ATOM 270 N ASP A 20 -5.458 -18.059 -4.286 1.00 0.00 N ATOM 271 CA ASP A 20 -6.047 -18.516 -3.032 1.00 0.00 C ATOM 272 C ASP A 20 -5.370 -17.851 -1.834 1.00 0.00 C ATOM 273 O ASP A 20 -6.037 -17.416 -0.896 1.00 0.00 O ATOM 274 CB ASP A 20 -5.937 -20.038 -2.918 1.00 0.00 C ATOM 275 CG ASP A 20 -7.264 -20.691 -2.589 1.00 0.00 C ATOM 276 OD1 ASP A 20 -8.314 -20.120 -2.955 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.257 -21.773 -1.966 1.00 0.00 O ATOM 0 H ASP A 20 -5.113 -18.808 -4.887 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.100 -18.234 -3.031 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.559 -20.443 -3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.210 -20.290 -2.146 1.00 0.00 H new ATOM 282 N ALA A 21 -4.044 -17.776 -1.876 1.00 0.00 N ATOM 283 CA ALA A 21 -3.279 -17.163 -0.796 1.00 0.00 C ATOM 284 C ALA A 21 -3.084 -15.670 -1.043 1.00 0.00 C ATOM 285 O ALA A 21 -2.337 -15.272 -1.936 1.00 0.00 O ATOM 286 CB ALA A 21 -1.933 -17.857 -0.642 1.00 0.00 C ATOM 0 H ALA A 21 -3.477 -18.132 -2.646 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.842 -17.281 0.130 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.373 -17.389 0.168 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.091 -18.911 -0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.370 -17.769 -1.571 1.00 0.00 H new ATOM 292 N ILE A 22 -3.764 -14.851 -0.248 1.00 0.00 N ATOM 293 CA ILE A 22 -3.672 -13.407 -0.381 1.00 0.00 C ATOM 294 C ILE A 22 -2.426 -12.859 0.308 1.00 0.00 C ATOM 295 O ILE A 22 -2.065 -13.293 1.401 1.00 0.00 O ATOM 296 CB ILE A 22 -4.914 -12.718 0.211 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.223 -13.268 1.607 1.00 0.00 C ATOM 298 CG2 ILE A 22 -6.110 -12.896 -0.712 1.00 0.00 C ATOM 299 CD1 ILE A 22 -5.423 -12.190 2.650 1.00 0.00 C ATOM 0 H ILE A 22 -4.386 -15.167 0.496 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.610 -13.192 -1.448 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.705 -11.652 0.304 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.121 -13.884 1.556 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.407 -13.919 1.921 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.980 -12.403 -0.279 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.889 -12.454 -1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.319 -13.959 -0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.638 -12.652 3.614 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.518 -11.588 2.730 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.258 -11.552 2.359 1.00 0.00 H new ATOM 311 N LEU A 23 -1.777 -11.897 -0.341 1.00 0.00 N ATOM 312 CA LEU A 23 -0.574 -11.277 0.204 1.00 0.00 C ATOM 313 C LEU A 23 -0.878 -10.584 1.530 1.00 0.00 C ATOM 314 O LEU A 23 -1.553 -9.555 1.560 1.00 0.00 O ATOM 315 CB LEU A 23 -0.012 -10.262 -0.795 1.00 0.00 C ATOM 316 CG LEU A 23 1.238 -10.718 -1.547 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.856 -11.532 -2.773 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.086 -9.519 -1.943 1.00 0.00 C ATOM 0 H LEU A 23 -2.065 -11.529 -1.248 1.00 0.00 H new ATOM 0 HA LEU A 23 0.166 -12.057 0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.788 -10.023 -1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.220 -9.340 -0.262 1.00 0.00 H new ATOM 0 HG LEU A 23 1.827 -11.353 -0.885 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.759 -11.848 -3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.289 -12.410 -2.464 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.246 -10.922 -3.439 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.972 -9.861 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.505 -8.860 -2.588 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.389 -8.976 -1.048 1.00 0.00 H new ATOM 330 N VAL A 24 -0.375 -11.150 2.623 1.00 0.00 N ATOM 331 CA VAL A 24 -0.592 -10.579 3.951 1.00 0.00 C ATOM 332 C VAL A 24 -0.305 -9.080 3.953 1.00 0.00 C ATOM 333 O VAL A 24 0.356 -8.567 3.052 1.00 0.00 O ATOM 334 CB VAL A 24 0.297 -11.263 5.009 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.092 -10.812 6.410 1.00 0.00 C ATOM 336 CG2 VAL A 24 0.206 -12.777 4.886 1.00 0.00 C ATOM 0 H VAL A 24 0.185 -12.002 2.617 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.639 -10.749 4.204 1.00 0.00 H new ATOM 0 HB VAL A 24 1.331 -10.967 4.831 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.547 -11.306 7.142 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.030 -9.732 6.492 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.133 -11.075 6.601 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.840 -13.242 5.641 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.827 -13.093 5.035 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.539 -13.082 3.894 1.00 0.00 H new ATOM 464 N ILE A 33 3.235 -9.526 2.451 1.00 0.00 N ATOM 465 CA ILE A 33 4.007 -10.744 2.239 1.00 0.00 C ATOM 466 C ILE A 33 3.098 -11.924 1.896 1.00 0.00 C ATOM 467 O ILE A 33 2.101 -12.164 2.574 1.00 0.00 O ATOM 468 CB ILE A 33 4.851 -11.089 3.486 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.811 -12.249 3.192 1.00 0.00 C ATOM 470 CG2 ILE A 33 3.950 -11.412 4.670 1.00 0.00 C ATOM 471 CD1 ILE A 33 5.146 -13.610 3.128 1.00 0.00 C ATOM 0 HA ILE A 33 4.675 -10.560 1.398 1.00 0.00 H new ATOM 0 HB ILE A 33 5.451 -10.217 3.745 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.313 -12.058 2.243 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.582 -12.271 3.962 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.563 -11.652 5.539 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.323 -10.550 4.896 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.318 -12.266 4.424 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.896 -14.372 2.916 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.668 -13.827 4.083 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.395 -13.611 2.338 1.00 0.00 H new ATOM 483 N CYS A 34 3.447 -12.662 0.843 1.00 0.00 N ATOM 484 CA CYS A 34 2.653 -13.814 0.425 1.00 0.00 C ATOM 485 C CYS A 34 3.145 -15.089 1.109 1.00 0.00 C ATOM 486 O CYS A 34 4.250 -15.557 0.840 1.00 0.00 O ATOM 487 CB CYS A 34 2.721 -13.975 -1.092 1.00 0.00 C ATOM 488 SG CYS A 34 1.761 -15.359 -1.750 1.00 0.00 S ATOM 0 H CYS A 34 4.270 -12.483 0.267 1.00 0.00 H new ATOM 0 HA CYS A 34 1.618 -13.642 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.370 -13.054 -1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.763 -14.103 -1.384 1.00 0.00 H new ATOM 0 HG CYS A 34 1.622 -15.219 -3.035 1.00 0.00 H new ATOM 493 N PRO A 35 2.330 -15.670 2.008 1.00 0.00 N ATOM 494 CA PRO A 35 2.697 -16.893 2.731 1.00 0.00 C ATOM 495 C PRO A 35 3.150 -18.018 1.804 1.00 0.00 C ATOM 496 O PRO A 35 3.837 -18.944 2.232 1.00 0.00 O ATOM 497 CB PRO A 35 1.404 -17.284 3.451 1.00 0.00 C ATOM 498 CG PRO A 35 0.655 -16.007 3.604 1.00 0.00 C ATOM 499 CD PRO A 35 0.992 -15.182 2.393 1.00 0.00 C ATOM 0 HA PRO A 35 3.542 -16.725 3.398 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.833 -18.011 2.873 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.612 -17.739 4.419 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.418 -16.189 3.666 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.945 -15.492 4.520 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.266 -15.327 1.593 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.004 -14.117 2.623 1.00 0.00 H new ATOM 507 N GLU A 36 2.756 -17.941 0.535 1.00 0.00 N ATOM 508 CA GLU A 36 3.121 -18.966 -0.436 1.00 0.00 C ATOM 509 C GLU A 36 4.530 -18.734 -0.989 1.00 0.00 C ATOM 510 O GLU A 36 5.494 -19.320 -0.497 1.00 0.00 O ATOM 511 CB GLU A 36 2.099 -19.007 -1.571 1.00 0.00 C ATOM 512 CG GLU A 36 0.714 -19.447 -1.126 1.00 0.00 C ATOM 513 CD GLU A 36 0.527 -20.949 -1.206 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.177 -21.671 -0.420 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.271 -21.403 -2.052 1.00 0.00 O ATOM 0 H GLU A 36 2.187 -17.183 0.158 1.00 0.00 H new ATOM 0 HA GLU A 36 3.120 -19.929 0.074 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.029 -18.017 -2.022 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.456 -19.686 -2.346 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.544 -19.117 -0.101 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.036 -18.957 -1.747 1.00 0.00 H new ATOM 522 N CYS A 37 4.652 -17.885 -2.011 1.00 0.00 N ATOM 523 CA CYS A 37 5.960 -17.606 -2.603 1.00 0.00 C ATOM 524 C CYS A 37 6.861 -16.878 -1.614 1.00 0.00 C ATOM 525 O CYS A 37 8.084 -17.003 -1.666 1.00 0.00 O ATOM 526 CB CYS A 37 5.835 -16.773 -3.885 1.00 0.00 C ATOM 527 SG CYS A 37 4.850 -15.270 -3.722 1.00 0.00 S ATOM 0 H CYS A 37 3.873 -17.386 -2.440 1.00 0.00 H new ATOM 0 HA CYS A 37 6.405 -18.568 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.835 -16.500 -4.222 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.395 -17.396 -4.664 1.00 0.00 H new ATOM 0 HG CYS A 37 3.793 -15.519 -3.008 1.00 0.00 H new ATOM 532 N GLY A 38 6.250 -16.112 -0.718 1.00 0.00 N ATOM 533 CA GLY A 38 7.019 -15.371 0.262 1.00 0.00 C ATOM 534 C GLY A 38 7.627 -14.115 -0.323 1.00 0.00 C ATOM 535 O GLY A 38 8.827 -13.875 -0.182 1.00 0.00 O ATOM 0 H GLY A 38 5.239 -15.991 -0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.376 -15.105 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.811 -16.007 0.657 1.00 0.00 H new ATOM 539 N LEU A 39 6.801 -13.310 -0.984 1.00 0.00 N ATOM 540 CA LEU A 39 7.272 -12.071 -1.590 1.00 0.00 C ATOM 541 C LEU A 39 6.958 -10.886 -0.688 1.00 0.00 C ATOM 542 O LEU A 39 6.234 -11.027 0.293 1.00 0.00 O ATOM 543 CB LEU A 39 6.645 -11.881 -2.977 1.00 0.00 C ATOM 544 CG LEU A 39 5.246 -11.252 -2.995 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.289 -9.879 -3.649 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.260 -12.155 -3.720 1.00 0.00 C ATOM 0 H LEU A 39 5.806 -13.493 -1.113 1.00 0.00 H new ATOM 0 HA LEU A 39 8.354 -12.131 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.311 -11.258 -3.574 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.592 -12.853 -3.468 1.00 0.00 H new ATOM 0 HG LEU A 39 4.910 -11.135 -1.965 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.288 -9.447 -3.654 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.962 -9.230 -3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.647 -9.975 -4.674 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.274 -11.690 -3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.592 -12.305 -4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.207 -13.118 -3.212 1.00 0.00 H new ATOM 558 N VAL A 40 7.507 -9.724 -1.018 1.00 0.00 N ATOM 559 CA VAL A 40 7.276 -8.526 -0.220 1.00 0.00 C ATOM 560 C VAL A 40 6.901 -7.338 -1.098 1.00 0.00 C ATOM 561 O VAL A 40 7.707 -6.861 -1.896 1.00 0.00 O ATOM 562 CB VAL A 40 8.516 -8.158 0.616 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.190 -7.037 1.589 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.043 -9.379 1.354 1.00 0.00 C ATOM 0 H VAL A 40 8.112 -9.585 -1.828 1.00 0.00 H new ATOM 0 HA VAL A 40 6.447 -8.753 0.451 1.00 0.00 H new ATOM 0 HB VAL A 40 9.296 -7.806 -0.059 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.078 -6.791 2.171 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.864 -6.157 1.034 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.394 -7.358 2.261 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.919 -9.100 1.939 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.270 -9.764 2.019 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.318 -10.149 0.633 1.00 0.00 H new