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 -164:sc= -0.587 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -5.83! C(o=-11!,f=-10!) USER MOD Set 1.3: A 34 CYS SG : rot 171:sc= 0.0661 USER MOD Set 1.4: A 37 CYS SG : rot -42:sc= -4.22! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.15 K(o=-0.15,f=-2) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.929 -9.393 -3.964 1.00 0.00 N ATOM 188 CA THR A 14 -3.615 -10.816 -3.899 1.00 0.00 C ATOM 189 C THR A 14 -2.384 -11.147 -4.739 1.00 0.00 C ATOM 190 O THR A 14 -1.967 -10.360 -5.588 1.00 0.00 O ATOM 191 CB THR A 14 -4.807 -11.651 -4.372 1.00 0.00 C ATOM 192 OG1 THR A 14 -4.879 -11.669 -5.787 1.00 0.00 O ATOM 193 CG2 THR A 14 -6.137 -11.149 -3.851 1.00 0.00 C ATOM 0 HA THR A 14 -3.399 -11.061 -2.859 1.00 0.00 H new ATOM 0 HB THR A 14 -4.633 -12.650 -3.973 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.647 -12.209 -6.069 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.938 -11.787 -4.225 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.133 -11.172 -2.761 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.298 -10.126 -4.191 1.00 0.00 H new ATOM 201 N CYS A 15 -1.810 -12.320 -4.494 1.00 0.00 N ATOM 202 CA CYS A 15 -0.629 -12.763 -5.226 1.00 0.00 C ATOM 203 C CYS A 15 -0.974 -13.045 -6.689 1.00 0.00 C ATOM 204 O CYS A 15 -1.989 -13.676 -6.981 1.00 0.00 O ATOM 205 CB CYS A 15 -0.049 -14.020 -4.572 1.00 0.00 C ATOM 206 SG CYS A 15 1.499 -14.596 -5.306 1.00 0.00 S ATOM 0 H CYS A 15 -2.144 -12.982 -3.793 1.00 0.00 H new ATOM 0 HA CYS A 15 0.115 -11.967 -5.195 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.117 -13.821 -3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.786 -14.820 -4.634 1.00 0.00 H new ATOM 0 HG CYS A 15 1.735 -15.815 -4.921 1.00 0.00 H new ATOM 211 N PRO A 16 -0.135 -12.577 -7.631 1.00 0.00 N ATOM 212 CA PRO A 16 -0.366 -12.784 -9.066 1.00 0.00 C ATOM 213 C PRO A 16 -0.292 -14.256 -9.464 1.00 0.00 C ATOM 214 O PRO A 16 -0.878 -14.666 -10.466 1.00 0.00 O ATOM 215 CB PRO A 16 0.763 -11.993 -9.734 1.00 0.00 C ATOM 216 CG PRO A 16 1.822 -11.884 -8.692 1.00 0.00 C ATOM 217 CD PRO A 16 1.100 -11.811 -7.378 1.00 0.00 C ATOM 0 HA PRO A 16 -1.363 -12.459 -9.363 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.133 -12.506 -10.622 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.421 -11.009 -10.054 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.491 -12.744 -8.723 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.436 -10.997 -8.850 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.687 -12.249 -6.571 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.884 -10.781 -7.093 1.00 0.00 H new ATOM 225 N ASN A 17 0.432 -15.044 -8.677 1.00 0.00 N ATOM 226 CA ASN A 17 0.583 -16.470 -8.952 1.00 0.00 C ATOM 227 C ASN A 17 -0.113 -17.323 -7.892 1.00 0.00 C ATOM 228 O ASN A 17 -0.237 -18.538 -8.050 1.00 0.00 O ATOM 229 CB ASN A 17 2.065 -16.839 -9.026 1.00 0.00 C ATOM 230 CG ASN A 17 2.290 -18.202 -9.651 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.371 -18.802 -10.209 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.518 -18.700 -9.560 1.00 0.00 N ATOM 0 H ASN A 17 0.924 -14.721 -7.844 1.00 0.00 H new ATOM 0 HA ASN A 17 0.110 -16.674 -9.913 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.596 -16.084 -9.606 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.490 -16.828 -8.022 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.729 -19.614 -9.961 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.250 -18.169 -9.089 1.00 0.00 H new ATOM 239 N HIS A 18 -0.565 -16.689 -6.812 1.00 0.00 N ATOM 240 CA HIS A 18 -1.244 -17.405 -5.738 1.00 0.00 C ATOM 241 C HIS A 18 -2.569 -16.734 -5.383 1.00 0.00 C ATOM 242 O HIS A 18 -2.649 -15.970 -4.421 1.00 0.00 O ATOM 243 CB HIS A 18 -0.349 -17.483 -4.499 1.00 0.00 C ATOM 244 CG HIS A 18 0.872 -18.325 -4.695 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.132 -17.836 -4.433 1.00 0.00 N ATOM 246 CD2 HIS A 18 0.968 -19.605 -5.125 1.00 0.00 C ATOM 247 CE1 HIS A 18 2.959 -18.834 -4.708 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.299 -19.922 -5.131 1.00 0.00 N ATOM 0 H HIS A 18 -0.473 -15.685 -6.659 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.454 -18.415 -6.089 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.044 -16.475 -4.217 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.928 -17.885 -3.667 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.151 -20.252 -5.409 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.033 -18.778 -4.604 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.710 -20.814 -5.405 1.00 0.00 H new ATOM 256 N PRO A 19 -3.631 -17.016 -6.156 1.00 0.00 N ATOM 257 CA PRO A 19 -4.958 -16.439 -5.915 1.00 0.00 C ATOM 258 C PRO A 19 -5.561 -16.911 -4.598 1.00 0.00 C ATOM 259 O PRO A 19 -6.298 -16.176 -3.941 1.00 0.00 O ATOM 260 CB PRO A 19 -5.793 -16.943 -7.097 1.00 0.00 C ATOM 261 CG PRO A 19 -5.085 -18.165 -7.572 1.00 0.00 C ATOM 262 CD PRO A 19 -3.625 -17.921 -7.319 1.00 0.00 C ATOM 0 HA PRO A 19 -4.920 -15.352 -5.840 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.814 -17.172 -6.791 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.857 -16.192 -7.884 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.431 -19.049 -7.037 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -5.274 -18.339 -8.631 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.093 -18.848 -7.105 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.138 -17.466 -8.181 1.00 0.00 H new ATOM 270 N ASP A 20 -5.240 -18.144 -4.214 1.00 0.00 N ATOM 271 CA ASP A 20 -5.748 -18.714 -2.973 1.00 0.00 C ATOM 272 C ASP A 20 -5.094 -18.051 -1.765 1.00 0.00 C ATOM 273 O ASP A 20 -5.750 -17.785 -0.759 1.00 0.00 O ATOM 274 CB ASP A 20 -5.496 -20.223 -2.941 1.00 0.00 C ATOM 275 CG ASP A 20 -6.617 -21.011 -3.590 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.788 -20.798 -3.213 1.00 0.00 O ATOM 277 OD2 ASP A 20 -6.322 -21.841 -4.476 1.00 0.00 O ATOM 0 H ASP A 20 -4.631 -18.766 -4.745 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.822 -18.531 -2.929 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.558 -20.443 -3.452 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.379 -20.547 -1.907 1.00 0.00 H new ATOM 282 N ALA A 21 -3.798 -17.784 -1.876 1.00 0.00 N ATOM 283 CA ALA A 21 -3.053 -17.149 -0.796 1.00 0.00 C ATOM 284 C ALA A 21 -2.787 -15.680 -1.108 1.00 0.00 C ATOM 285 O ALA A 21 -1.945 -15.355 -1.945 1.00 0.00 O ATOM 286 CB ALA A 21 -1.744 -17.885 -0.554 1.00 0.00 C ATOM 0 H ALA A 21 -3.241 -17.998 -2.704 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.657 -17.199 0.110 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.198 -17.400 0.255 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.953 -18.919 -0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.141 -17.864 -1.462 1.00 0.00 H new ATOM 292 N ILE A 22 -3.512 -14.797 -0.431 1.00 0.00 N ATOM 293 CA ILE A 22 -3.359 -13.362 -0.636 1.00 0.00 C ATOM 294 C ILE A 22 -2.201 -12.808 0.186 1.00 0.00 C ATOM 295 O ILE A 22 -2.019 -13.175 1.347 1.00 0.00 O ATOM 296 CB ILE A 22 -4.647 -12.602 -0.265 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.860 -13.250 -0.935 1.00 0.00 C ATOM 298 CG2 ILE A 22 -4.533 -11.138 -0.661 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.653 -14.148 -0.011 1.00 0.00 C ATOM 0 H ILE A 22 -4.213 -15.050 0.266 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.150 -13.215 -1.696 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.783 -12.655 0.815 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.515 -12.467 -1.318 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.523 -13.832 -1.793 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.451 -10.616 -0.392 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.691 -10.684 -0.138 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.375 -11.063 -1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.498 -14.573 -0.553 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.013 -14.952 0.352 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.020 -13.567 0.835 1.00 0.00 H new ATOM 311 N LEU A 23 -1.423 -11.915 -0.421 1.00 0.00 N ATOM 312 CA LEU A 23 -0.285 -11.301 0.256 1.00 0.00 C ATOM 313 C LEU A 23 -0.715 -10.685 1.586 1.00 0.00 C ATOM 314 O LEU A 23 -1.442 -9.691 1.615 1.00 0.00 O ATOM 315 CB LEU A 23 0.344 -10.229 -0.636 1.00 0.00 C ATOM 316 CG LEU A 23 1.490 -10.720 -1.520 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.948 -11.423 -2.755 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.393 -9.563 -1.916 1.00 0.00 C ATOM 0 H LEU A 23 -1.561 -11.601 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 23 0.453 -12.077 0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.432 -9.806 -1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.712 -9.421 -0.004 1.00 0.00 H new ATOM 0 HG LEU A 23 2.081 -11.436 -0.949 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.778 -11.766 -3.372 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.344 -12.278 -2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.332 -10.729 -3.328 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.203 -9.932 -2.545 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.814 -8.822 -2.467 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.810 -9.104 -1.020 1.00 0.00 H new ATOM 330 N VAL A 24 -0.267 -11.286 2.681 1.00 0.00 N ATOM 331 CA VAL A 24 -0.609 -10.804 4.015 1.00 0.00 C ATOM 332 C VAL A 24 -0.146 -9.364 4.216 1.00 0.00 C ATOM 333 O VAL A 24 0.722 -8.874 3.495 1.00 0.00 O ATOM 334 CB VAL A 24 0.017 -11.687 5.113 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.514 -11.295 6.483 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.244 -13.161 4.833 1.00 0.00 C ATOM 0 H VAL A 24 0.335 -12.109 2.672 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.695 -10.851 4.096 1.00 0.00 H new ATOM 0 HB VAL A 24 1.095 -11.527 5.107 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.060 -11.930 7.244 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.266 -10.253 6.685 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.596 -11.421 6.503 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.206 -13.766 5.620 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.319 -13.342 4.806 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.193 -13.432 3.872 1.00 0.00 H new ATOM 464 N ILE A 33 3.160 -9.585 2.054 1.00 0.00 N ATOM 465 CA ILE A 33 3.953 -10.809 2.091 1.00 0.00 C ATOM 466 C ILE A 33 3.077 -12.042 1.867 1.00 0.00 C ATOM 467 O ILE A 33 2.189 -12.333 2.665 1.00 0.00 O ATOM 468 CB ILE A 33 4.709 -10.946 3.433 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.721 -12.099 3.368 1.00 0.00 C ATOM 470 CG2 ILE A 33 3.732 -11.138 4.586 1.00 0.00 C ATOM 471 CD1 ILE A 33 5.100 -13.480 3.440 1.00 0.00 C ATOM 0 HA ILE A 33 4.682 -10.744 1.283 1.00 0.00 H new ATOM 0 HB ILE A 33 5.261 -10.023 3.612 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.289 -12.017 2.441 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.431 -11.990 4.187 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.286 -11.232 5.520 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.065 -10.278 4.645 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.145 -12.041 4.419 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.885 -14.235 3.387 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.557 -13.586 4.379 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.412 -13.613 2.605 1.00 0.00 H new ATOM 483 N CYS A 34 3.334 -12.766 0.777 1.00 0.00 N ATOM 484 CA CYS A 34 2.563 -13.963 0.458 1.00 0.00 C ATOM 485 C CYS A 34 3.209 -15.199 1.083 1.00 0.00 C ATOM 486 O CYS A 34 4.316 -15.583 0.707 1.00 0.00 O ATOM 487 CB CYS A 34 2.459 -14.111 -1.063 1.00 0.00 C ATOM 488 SG CYS A 34 1.745 -15.670 -1.650 1.00 0.00 S ATOM 0 H CYS A 34 4.068 -12.544 0.104 1.00 0.00 H new ATOM 0 HA CYS A 34 1.560 -13.866 0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.858 -13.288 -1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.456 -14.005 -1.490 1.00 0.00 H new ATOM 0 HG CYS A 34 1.539 -15.597 -2.931 1.00 0.00 H new ATOM 493 N PRO A 35 2.531 -15.840 2.055 1.00 0.00 N ATOM 494 CA PRO A 35 3.059 -17.032 2.730 1.00 0.00 C ATOM 495 C PRO A 35 3.356 -18.168 1.759 1.00 0.00 C ATOM 496 O PRO A 35 4.121 -19.080 2.073 1.00 0.00 O ATOM 497 CB PRO A 35 1.942 -17.434 3.702 1.00 0.00 C ATOM 498 CG PRO A 35 0.722 -16.727 3.216 1.00 0.00 C ATOM 499 CD PRO A 35 1.207 -15.460 2.576 1.00 0.00 C ATOM 0 HA PRO A 35 4.009 -16.824 3.223 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.795 -18.514 3.707 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.185 -17.141 4.723 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.174 -17.341 2.501 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.041 -16.512 4.040 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.540 -15.128 1.780 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.275 -14.644 3.296 1.00 0.00 H new ATOM 507 N GLU A 36 2.750 -18.112 0.578 1.00 0.00 N ATOM 508 CA GLU A 36 2.957 -19.140 -0.431 1.00 0.00 C ATOM 509 C GLU A 36 4.352 -19.026 -1.045 1.00 0.00 C ATOM 510 O GLU A 36 5.255 -19.782 -0.684 1.00 0.00 O ATOM 511 CB GLU A 36 1.882 -19.044 -1.514 1.00 0.00 C ATOM 512 CG GLU A 36 1.128 -20.345 -1.741 1.00 0.00 C ATOM 513 CD GLU A 36 -0.038 -20.517 -0.788 1.00 0.00 C ATOM 514 OE1 GLU A 36 0.109 -20.161 0.400 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.098 -21.007 -1.230 1.00 0.00 O ATOM 0 H GLU A 36 2.113 -17.366 0.298 1.00 0.00 H new ATOM 0 HA GLU A 36 2.879 -20.115 0.050 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.171 -18.265 -1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.348 -18.736 -2.450 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.761 -20.374 -2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.815 -21.184 -1.624 1.00 0.00 H new ATOM 522 N CYS A 37 4.537 -18.076 -1.963 1.00 0.00 N ATOM 523 CA CYS A 37 5.841 -17.884 -2.594 1.00 0.00 C ATOM 524 C CYS A 37 6.818 -17.253 -1.611 1.00 0.00 C ATOM 525 O CYS A 37 8.027 -17.471 -1.694 1.00 0.00 O ATOM 526 CB CYS A 37 5.744 -17.010 -3.851 1.00 0.00 C ATOM 527 SG CYS A 37 4.792 -15.490 -3.654 1.00 0.00 S ATOM 0 H CYS A 37 3.810 -17.436 -2.282 1.00 0.00 H new ATOM 0 HA CYS A 37 6.203 -18.868 -2.892 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.752 -16.750 -4.173 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.297 -17.600 -4.651 1.00 0.00 H new ATOM 0 HG CYS A 37 3.723 -15.735 -2.956 1.00 0.00 H new ATOM 532 N GLY A 38 6.284 -16.467 -0.682 1.00 0.00 N ATOM 533 CA GLY A 38 7.121 -15.812 0.303 1.00 0.00 C ATOM 534 C GLY A 38 7.831 -14.601 -0.261 1.00 0.00 C ATOM 535 O GLY A 38 9.054 -14.492 -0.169 1.00 0.00 O ATOM 0 H GLY A 38 5.287 -16.273 -0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.509 -15.509 1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.859 -16.521 0.679 1.00 0.00 H new ATOM 539 N LEU A 39 7.066 -13.683 -0.846 1.00 0.00 N ATOM 540 CA LEU A 39 7.640 -12.473 -1.420 1.00 0.00 C ATOM 541 C LEU A 39 7.171 -11.246 -0.647 1.00 0.00 C ATOM 542 O LEU A 39 6.173 -11.302 0.069 1.00 0.00 O ATOM 543 CB LEU A 39 7.274 -12.357 -2.907 1.00 0.00 C ATOM 544 CG LEU A 39 6.002 -11.559 -3.221 1.00 0.00 C ATOM 545 CD1 LEU A 39 6.353 -10.231 -3.875 1.00 0.00 C ATOM 546 CD2 LEU A 39 5.070 -12.365 -4.115 1.00 0.00 C ATOM 0 H LEU A 39 6.052 -13.755 -0.934 1.00 0.00 H new ATOM 0 HA LEU A 39 8.726 -12.531 -1.342 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.109 -11.894 -3.432 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.159 -13.362 -3.313 1.00 0.00 H new ATOM 0 HG LEU A 39 5.485 -11.355 -2.283 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.438 -9.679 -4.091 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.979 -9.647 -3.200 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.894 -10.414 -4.804 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.174 -11.782 -4.326 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.578 -12.602 -5.050 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.790 -13.289 -3.610 1.00 0.00 H new ATOM 558 N VAL A 40 7.898 -10.146 -0.791 1.00 0.00 N ATOM 559 CA VAL A 40 7.557 -8.912 -0.098 1.00 0.00 C ATOM 560 C VAL A 40 7.211 -7.795 -1.080 1.00 0.00 C ATOM 561 O VAL A 40 8.039 -7.393 -1.896 1.00 0.00 O ATOM 562 CB VAL A 40 8.713 -8.453 0.810 1.00 0.00 C ATOM 563 CG1 VAL A 40 9.917 -8.023 -0.017 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.258 -7.331 1.731 1.00 0.00 C ATOM 0 H VAL A 40 8.727 -10.084 -1.381 1.00 0.00 H new ATOM 0 HA VAL A 40 6.680 -9.122 0.514 1.00 0.00 H new ATOM 0 HB VAL A 40 9.016 -9.298 1.428 1.00 0.00 H new ATOM 0 HG11 VAL A 40 10.720 -7.703 0.648 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.260 -8.861 -0.623 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.634 -7.196 -0.668 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.089 -7.021 2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.921 -6.484 1.134 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.437 -7.683 2.356 1.00 0.00 H new