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 -165:sc= -0.645 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -8.69! C(o=-12!,f=-12!) USER MOD Set 1.3: A 34 CYS SG : rot 156:sc= 0.995 USER MOD Set 1.4: A 37 CYS SG : rot -46:sc= -3.74! USER MOD Single : A 14 THR OG1 : rot -45:sc= 0.138 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.262 -9.637 -4.380 1.00 0.00 N ATOM 188 CA THR A 14 -3.960 -11.063 -4.394 1.00 0.00 C ATOM 189 C THR A 14 -2.686 -11.348 -5.184 1.00 0.00 C ATOM 190 O THR A 14 -2.348 -10.624 -6.121 1.00 0.00 O ATOM 191 CB THR A 14 -5.129 -11.847 -4.994 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.484 -11.325 -6.263 1.00 0.00 O ATOM 193 CG2 THR A 14 -6.369 -11.831 -4.127 1.00 0.00 C ATOM 0 HA THR A 14 -3.804 -11.382 -3.364 1.00 0.00 H new ATOM 0 HB THR A 14 -4.776 -12.875 -5.074 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.509 -10.346 -6.219 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.159 -12.405 -4.611 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.141 -12.274 -3.157 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.702 -10.803 -3.987 1.00 0.00 H new ATOM 201 N CYS A 15 -1.988 -12.412 -4.800 1.00 0.00 N ATOM 202 CA CYS A 15 -0.753 -12.805 -5.467 1.00 0.00 C ATOM 203 C CYS A 15 -1.021 -13.167 -6.928 1.00 0.00 C ATOM 204 O CYS A 15 -1.988 -13.866 -7.233 1.00 0.00 O ATOM 205 CB CYS A 15 -0.127 -13.996 -4.740 1.00 0.00 C ATOM 206 SG CYS A 15 1.477 -14.519 -5.394 1.00 0.00 S ATOM 0 H CYS A 15 -2.259 -13.020 -4.027 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.061 -11.963 -5.441 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.010 -13.741 -3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.817 -14.838 -4.789 1.00 0.00 H new ATOM 0 HG CYS A 15 1.766 -15.702 -4.939 1.00 0.00 H new ATOM 211 N PRO A 16 -0.169 -12.695 -7.857 1.00 0.00 N ATOM 212 CA PRO A 16 -0.330 -12.976 -9.289 1.00 0.00 C ATOM 213 C PRO A 16 -0.195 -14.462 -9.614 1.00 0.00 C ATOM 214 O PRO A 16 -0.688 -14.928 -10.641 1.00 0.00 O ATOM 215 CB PRO A 16 0.806 -12.181 -9.945 1.00 0.00 C ATOM 216 CG PRO A 16 1.803 -11.968 -8.859 1.00 0.00 C ATOM 217 CD PRO A 16 1.010 -11.853 -7.590 1.00 0.00 C ATOM 0 HA PRO A 16 -1.323 -12.697 -9.643 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.242 -12.731 -10.779 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.446 -11.232 -10.342 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.507 -12.799 -8.806 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.388 -11.066 -9.037 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.574 -12.210 -6.728 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.730 -10.820 -7.382 1.00 0.00 H new ATOM 225 N ASN A 17 0.480 -15.201 -8.737 1.00 0.00 N ATOM 226 CA ASN A 17 0.681 -16.633 -8.938 1.00 0.00 C ATOM 227 C ASN A 17 -0.007 -17.457 -7.850 1.00 0.00 C ATOM 228 O ASN A 17 -0.113 -18.679 -7.964 1.00 0.00 O ATOM 229 CB ASN A 17 2.177 -16.955 -8.968 1.00 0.00 C ATOM 230 CG ASN A 17 2.721 -17.046 -10.380 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.692 -18.109 -11.002 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.220 -15.929 -10.896 1.00 0.00 N ATOM 0 H ASN A 17 0.896 -14.832 -7.882 1.00 0.00 H new ATOM 0 HA ASN A 17 0.232 -16.900 -9.895 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.722 -16.186 -8.420 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.353 -17.899 -8.452 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.599 -15.930 -11.843 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.224 -15.070 -10.345 1.00 0.00 H new ATOM 239 N HIS A 18 -0.476 -16.791 -6.797 1.00 0.00 N ATOM 240 CA HIS A 18 -1.149 -17.478 -5.699 1.00 0.00 C ATOM 241 C HIS A 18 -2.532 -16.882 -5.448 1.00 0.00 C ATOM 242 O HIS A 18 -2.691 -15.998 -4.606 1.00 0.00 O ATOM 243 CB HIS A 18 -0.311 -17.404 -4.420 1.00 0.00 C ATOM 244 CG HIS A 18 0.926 -18.241 -4.461 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.167 -17.702 -4.199 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.058 -19.563 -4.720 1.00 0.00 C ATOM 247 CE1 HIS A 18 3.017 -18.711 -4.301 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.392 -19.855 -4.616 1.00 0.00 N ATOM 0 H HIS A 18 -0.402 -15.780 -6.682 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.267 -18.524 -5.984 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.031 -16.366 -4.240 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.924 -17.720 -3.576 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.264 -20.254 -4.962 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.083 -18.624 -4.149 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.827 -20.768 -4.752 1.00 0.00 H new ATOM 256 N PRO A 19 -3.554 -17.362 -6.176 1.00 0.00 N ATOM 257 CA PRO A 19 -4.928 -16.872 -6.025 1.00 0.00 C ATOM 258 C PRO A 19 -5.545 -17.290 -4.694 1.00 0.00 C ATOM 259 O PRO A 19 -6.419 -16.605 -4.161 1.00 0.00 O ATOM 260 CB PRO A 19 -5.671 -17.530 -7.189 1.00 0.00 C ATOM 261 CG PRO A 19 -4.888 -18.760 -7.492 1.00 0.00 C ATOM 262 CD PRO A 19 -3.453 -18.419 -7.199 1.00 0.00 C ATOM 0 HA PRO A 19 -4.977 -15.783 -6.034 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.698 -17.772 -6.917 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.718 -16.868 -8.053 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.223 -19.597 -6.879 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -5.014 -19.056 -8.533 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.902 -19.284 -6.830 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.934 -18.067 -8.090 1.00 0.00 H new ATOM 270 N ASP A 20 -5.084 -18.417 -4.161 1.00 0.00 N ATOM 271 CA ASP A 20 -5.589 -18.926 -2.892 1.00 0.00 C ATOM 272 C ASP A 20 -5.043 -18.110 -1.724 1.00 0.00 C ATOM 273 O ASP A 20 -5.784 -17.381 -1.064 1.00 0.00 O ATOM 274 CB ASP A 20 -5.210 -20.400 -2.724 1.00 0.00 C ATOM 275 CG ASP A 20 -6.387 -21.255 -2.295 1.00 0.00 C ATOM 276 OD1 ASP A 20 -6.843 -21.101 -1.142 1.00 0.00 O ATOM 277 OD2 ASP A 20 -6.853 -22.077 -3.112 1.00 0.00 O ATOM 0 H ASP A 20 -4.361 -18.995 -4.589 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.675 -18.836 -2.897 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.813 -20.780 -3.665 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.414 -20.485 -1.985 1.00 0.00 H new ATOM 282 N ALA A 21 -3.744 -18.238 -1.476 1.00 0.00 N ATOM 283 CA ALA A 21 -3.100 -17.511 -0.388 1.00 0.00 C ATOM 284 C ALA A 21 -2.836 -16.061 -0.780 1.00 0.00 C ATOM 285 O ALA A 21 -2.000 -15.780 -1.637 1.00 0.00 O ATOM 286 CB ALA A 21 -1.802 -18.200 0.007 1.00 0.00 C ATOM 0 H ALA A 21 -3.117 -18.837 -2.013 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.774 -17.510 0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.330 -17.648 0.820 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.015 -19.217 0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.130 -18.228 -0.850 1.00 0.00 H new ATOM 292 N ILE A 22 -3.562 -15.143 -0.149 1.00 0.00 N ATOM 293 CA ILE A 22 -3.417 -13.725 -0.431 1.00 0.00 C ATOM 294 C ILE A 22 -2.222 -13.128 0.307 1.00 0.00 C ATOM 295 O ILE A 22 -1.786 -13.650 1.333 1.00 0.00 O ATOM 296 CB ILE A 22 -4.686 -12.949 -0.038 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.138 -13.337 1.372 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.797 -13.203 -1.046 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.084 -12.336 1.999 1.00 0.00 C ATOM 0 H ILE A 22 -4.259 -15.361 0.564 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.254 -13.633 -1.505 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.455 -11.884 -0.042 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.626 -14.311 1.334 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.261 -13.445 2.010 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.688 -12.647 -0.754 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.473 -12.876 -2.034 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.027 -14.268 -1.073 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.363 -12.675 2.997 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.593 -11.366 2.069 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.979 -12.246 1.383 1.00 0.00 H new ATOM 311 N LEU A 23 -1.702 -12.026 -0.224 1.00 0.00 N ATOM 312 CA LEU A 23 -0.560 -11.344 0.377 1.00 0.00 C ATOM 313 C LEU A 23 -0.986 -10.564 1.618 1.00 0.00 C ATOM 314 O LEU A 23 -1.665 -9.542 1.513 1.00 0.00 O ATOM 315 CB LEU A 23 0.072 -10.388 -0.638 1.00 0.00 C ATOM 316 CG LEU A 23 1.295 -10.935 -1.373 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.873 -11.644 -2.650 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.278 -9.816 -1.680 1.00 0.00 C ATOM 0 H LEU A 23 -2.055 -11.584 -1.073 1.00 0.00 H new ATOM 0 HA LEU A 23 0.171 -12.097 0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.683 -10.115 -1.375 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.358 -9.472 -0.121 1.00 0.00 H new ATOM 0 HG LEU A 23 1.792 -11.658 -0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.756 -12.028 -3.162 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.208 -12.472 -2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.353 -10.942 -3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.142 -10.224 -2.203 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.794 -9.068 -2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.604 -9.352 -0.749 1.00 0.00 H new ATOM 330 N VAL A 24 -0.578 -11.038 2.792 1.00 0.00 N ATOM 331 CA VAL A 24 -0.916 -10.363 4.041 1.00 0.00 C ATOM 332 C VAL A 24 -0.426 -8.921 4.011 1.00 0.00 C ATOM 333 O VAL A 24 0.478 -8.585 3.246 1.00 0.00 O ATOM 334 CB VAL A 24 -0.308 -11.077 5.264 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.942 -10.565 6.548 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.471 -12.588 5.144 1.00 0.00 C ATOM 0 H VAL A 24 -0.016 -11.882 2.904 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.002 -10.387 4.135 1.00 0.00 H new ATOM 0 HB VAL A 24 0.759 -10.855 5.296 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.501 -11.080 7.402 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.765 -9.493 6.639 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.015 -10.754 6.525 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.035 -13.072 6.018 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.531 -12.836 5.083 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.036 -12.938 4.245 1.00 0.00 H new ATOM 464 N ILE A 33 3.354 -9.370 2.478 1.00 0.00 N ATOM 465 CA ILE A 33 4.042 -10.565 2.029 1.00 0.00 C ATOM 466 C ILE A 33 3.066 -11.680 1.669 1.00 0.00 C ATOM 467 O ILE A 33 1.908 -11.656 2.076 1.00 0.00 O ATOM 468 CB ILE A 33 5.000 -11.082 3.112 1.00 0.00 C ATOM 469 CG1 ILE A 33 4.335 -11.028 4.489 1.00 0.00 C ATOM 470 CG2 ILE A 33 6.296 -10.285 3.108 1.00 0.00 C ATOM 471 CD1 ILE A 33 3.180 -11.994 4.634 1.00 0.00 C ATOM 0 HA ILE A 33 4.604 -10.286 1.137 1.00 0.00 H new ATOM 0 HB ILE A 33 5.240 -12.122 2.889 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.080 -11.246 5.254 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.977 -10.015 4.673 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.961 -10.667 3.883 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.779 -10.381 2.136 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.078 -9.235 3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.754 -11.904 5.633 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.416 -11.762 3.892 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.536 -13.013 4.482 1.00 0.00 H new ATOM 483 N CYS A 34 3.547 -12.662 0.912 1.00 0.00 N ATOM 484 CA CYS A 34 2.715 -13.791 0.510 1.00 0.00 C ATOM 485 C CYS A 34 3.092 -15.040 1.303 1.00 0.00 C ATOM 486 O CYS A 34 4.264 -15.407 1.368 1.00 0.00 O ATOM 487 CB CYS A 34 2.879 -14.051 -0.985 1.00 0.00 C ATOM 488 SG CYS A 34 1.758 -15.295 -1.669 1.00 0.00 S ATOM 0 H CYS A 34 4.506 -12.699 0.566 1.00 0.00 H new ATOM 0 HA CYS A 34 1.673 -13.549 0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.729 -13.114 -1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.906 -14.365 -1.174 1.00 0.00 H new ATOM 0 HG CYS A 34 1.611 -15.092 -2.945 1.00 0.00 H new ATOM 493 N PRO A 35 2.109 -15.715 1.923 1.00 0.00 N ATOM 494 CA PRO A 35 2.369 -16.923 2.712 1.00 0.00 C ATOM 495 C PRO A 35 2.785 -18.114 1.851 1.00 0.00 C ATOM 496 O PRO A 35 3.162 -19.163 2.372 1.00 0.00 O ATOM 497 CB PRO A 35 1.027 -17.199 3.393 1.00 0.00 C ATOM 498 CG PRO A 35 0.013 -16.569 2.502 1.00 0.00 C ATOM 499 CD PRO A 35 0.679 -15.358 1.910 1.00 0.00 C ATOM 0 HA PRO A 35 3.196 -16.779 3.407 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.850 -18.269 3.500 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.996 -16.769 4.394 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.305 -17.261 1.722 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.879 -16.289 3.062 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.324 -15.158 0.899 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.483 -14.463 2.500 1.00 0.00 H new ATOM 507 N GLU A 36 2.714 -17.950 0.532 1.00 0.00 N ATOM 508 CA GLU A 36 3.085 -19.019 -0.387 1.00 0.00 C ATOM 509 C GLU A 36 4.482 -18.794 -0.964 1.00 0.00 C ATOM 510 O GLU A 36 5.450 -19.404 -0.510 1.00 0.00 O ATOM 511 CB GLU A 36 2.057 -19.128 -1.514 1.00 0.00 C ATOM 512 CG GLU A 36 0.678 -19.556 -1.040 1.00 0.00 C ATOM 513 CD GLU A 36 0.428 -21.038 -1.240 1.00 0.00 C ATOM 514 OE1 GLU A 36 0.931 -21.596 -2.237 1.00 0.00 O ATOM 515 OE2 GLU A 36 -0.271 -21.641 -0.397 1.00 0.00 O ATOM 0 H GLU A 36 2.404 -17.090 0.079 1.00 0.00 H new ATOM 0 HA GLU A 36 3.099 -19.954 0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.977 -18.164 -2.016 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.416 -19.843 -2.254 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.569 -19.312 0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.080 -18.987 -1.578 1.00 0.00 H new ATOM 522 N CYS A 37 4.591 -17.920 -1.966 1.00 0.00 N ATOM 523 CA CYS A 37 5.886 -17.638 -2.583 1.00 0.00 C ATOM 524 C CYS A 37 6.805 -16.902 -1.614 1.00 0.00 C ATOM 525 O CYS A 37 8.028 -16.946 -1.753 1.00 0.00 O ATOM 526 CB CYS A 37 5.733 -16.812 -3.867 1.00 0.00 C ATOM 527 SG CYS A 37 4.788 -15.286 -3.683 1.00 0.00 S ATOM 0 H CYS A 37 3.808 -17.401 -2.363 1.00 0.00 H new ATOM 0 HA CYS A 37 6.331 -18.600 -2.839 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.726 -16.564 -4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.252 -17.431 -4.624 1.00 0.00 H new ATOM 0 HG CYS A 37 3.706 -15.525 -3.003 1.00 0.00 H new ATOM 532 N GLY A 38 6.214 -16.221 -0.639 1.00 0.00 N ATOM 533 CA GLY A 38 7.006 -15.483 0.324 1.00 0.00 C ATOM 534 C GLY A 38 7.628 -14.244 -0.281 1.00 0.00 C ATOM 535 O GLY A 38 8.844 -14.058 -0.220 1.00 0.00 O ATOM 0 H GLY A 38 5.205 -16.167 -0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.377 -15.198 1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.792 -16.128 0.717 1.00 0.00 H new ATOM 539 N LEU A 39 6.794 -13.391 -0.870 1.00 0.00 N ATOM 540 CA LEU A 39 7.279 -12.163 -1.487 1.00 0.00 C ATOM 541 C LEU A 39 7.015 -10.971 -0.577 1.00 0.00 C ATOM 542 O LEU A 39 6.401 -11.118 0.480 1.00 0.00 O ATOM 543 CB LEU A 39 6.626 -11.955 -2.858 1.00 0.00 C ATOM 544 CG LEU A 39 5.233 -11.320 -2.835 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.305 -9.866 -3.271 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.274 -12.098 -3.725 1.00 0.00 C ATOM 0 H LEU A 39 5.785 -13.528 -0.932 1.00 0.00 H new ATOM 0 HA LEU A 39 8.356 -12.251 -1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.282 -11.328 -3.462 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.558 -12.921 -3.359 1.00 0.00 H new ATOM 0 HG LEU A 39 4.856 -11.356 -1.813 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.306 -9.430 -3.249 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.957 -9.315 -2.593 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.704 -9.809 -4.284 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.290 -11.631 -3.695 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.646 -12.096 -4.750 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.199 -13.125 -3.369 1.00 0.00 H new ATOM 558 N VAL A 40 7.488 -9.796 -0.983 1.00 0.00 N ATOM 559 CA VAL A 40 7.308 -8.588 -0.188 1.00 0.00 C ATOM 560 C VAL A 40 7.027 -7.368 -1.062 1.00 0.00 C ATOM 561 O VAL A 40 7.915 -6.871 -1.755 1.00 0.00 O ATOM 562 CB VAL A 40 8.547 -8.299 0.680 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.254 -7.188 1.676 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.010 -9.559 1.396 1.00 0.00 C ATOM 0 H VAL A 40 7.997 -9.656 -1.856 1.00 0.00 H new ATOM 0 HA VAL A 40 6.446 -8.771 0.454 1.00 0.00 H new ATOM 0 HB VAL A 40 9.353 -7.967 0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.141 -6.998 2.280 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.980 -6.280 1.138 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.431 -7.488 2.324 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.886 -9.331 2.003 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.210 -9.928 2.038 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.266 -10.322 0.661 1.00 0.00 H new