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= -0.724 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -6.26! C(o=-10!,f=-10!) USER MOD Set 1.3: A 34 CYS SG : rot 159:sc= 0.55 USER MOD Set 1.4: A 37 CYS SG : rot -44:sc= -3.61! USER MOD Single : A 14 THR OG1 : rot -26:sc= 0.482 USER MOD Single : A 17 ASN : amide:sc= -0.292 K(o=-0.29,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.709 -9.359 -4.278 1.00 0.00 N ATOM 188 CA THR A 14 -3.369 -10.771 -4.147 1.00 0.00 C ATOM 189 C THR A 14 -2.073 -11.098 -4.885 1.00 0.00 C ATOM 190 O THR A 14 -1.428 -10.216 -5.452 1.00 0.00 O ATOM 191 CB THR A 14 -4.507 -11.641 -4.683 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.147 -11.009 -5.778 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.566 -11.946 -3.646 1.00 0.00 C ATOM 0 HA THR A 14 -3.222 -10.983 -3.088 1.00 0.00 H new ATOM 0 HB THR A 14 -4.038 -12.577 -4.986 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.039 -10.038 -5.704 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.344 -12.566 -4.092 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.113 -12.477 -2.809 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.005 -11.014 -3.290 1.00 0.00 H new ATOM 201 N CYS A 15 -1.703 -12.374 -4.871 1.00 0.00 N ATOM 202 CA CYS A 15 -0.488 -12.831 -5.535 1.00 0.00 C ATOM 203 C CYS A 15 -0.781 -13.218 -6.986 1.00 0.00 C ATOM 204 O CYS A 15 -1.780 -13.879 -7.267 1.00 0.00 O ATOM 205 CB CYS A 15 0.098 -14.024 -4.780 1.00 0.00 C ATOM 206 SG CYS A 15 1.645 -14.664 -5.467 1.00 0.00 S ATOM 0 H CYS A 15 -2.230 -13.113 -4.405 1.00 0.00 H new ATOM 0 HA CYS A 15 0.237 -12.017 -5.536 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.269 -13.733 -3.744 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.639 -14.827 -4.768 1.00 0.00 H new ATOM 0 HG CYS A 15 1.882 -15.844 -4.976 1.00 0.00 H new ATOM 211 N PRO A 16 0.087 -12.809 -7.930 1.00 0.00 N ATOM 212 CA PRO A 16 -0.096 -13.116 -9.354 1.00 0.00 C ATOM 213 C PRO A 16 -0.015 -14.612 -9.647 1.00 0.00 C ATOM 214 O PRO A 16 -0.592 -15.093 -10.623 1.00 0.00 O ATOM 215 CB PRO A 16 1.060 -12.376 -10.036 1.00 0.00 C ATOM 216 CG PRO A 16 2.078 -12.181 -8.966 1.00 0.00 C ATOM 217 CD PRO A 16 1.304 -12.012 -7.690 1.00 0.00 C ATOM 0 HA PRO A 16 -1.082 -12.811 -9.706 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.465 -12.956 -10.865 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.730 -11.421 -10.446 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.750 -13.037 -8.905 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.695 -11.305 -9.168 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.862 -12.378 -6.828 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.069 -10.965 -7.497 1.00 0.00 H new ATOM 225 N ASN A 17 0.705 -15.341 -8.802 1.00 0.00 N ATOM 226 CA ASN A 17 0.862 -16.782 -8.978 1.00 0.00 C ATOM 227 C ASN A 17 0.133 -17.567 -7.886 1.00 0.00 C ATOM 228 O ASN A 17 0.009 -18.789 -7.971 1.00 0.00 O ATOM 229 CB ASN A 17 2.346 -17.154 -8.985 1.00 0.00 C ATOM 230 CG ASN A 17 2.698 -18.106 -10.110 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.827 -18.552 -10.857 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.981 -18.424 -10.237 1.00 0.00 N ATOM 0 H ASN A 17 1.189 -14.960 -7.989 1.00 0.00 H new ATOM 0 HA ASN A 17 0.416 -17.048 -9.936 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.944 -16.248 -9.079 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.608 -17.611 -8.031 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.278 -19.061 -10.976 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.670 -18.031 -9.596 1.00 0.00 H new ATOM 239 N HIS A 18 -0.348 -16.865 -6.862 1.00 0.00 N ATOM 240 CA HIS A 18 -1.062 -17.510 -5.765 1.00 0.00 C ATOM 241 C HIS A 18 -2.412 -16.838 -5.525 1.00 0.00 C ATOM 242 O HIS A 18 -2.540 -15.977 -4.654 1.00 0.00 O ATOM 243 CB HIS A 18 -0.227 -17.470 -4.482 1.00 0.00 C ATOM 244 CG HIS A 18 0.981 -18.352 -4.520 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.238 -17.856 -4.263 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.066 -19.678 -4.773 1.00 0.00 C ATOM 247 CE1 HIS A 18 3.054 -18.894 -4.362 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.388 -20.016 -4.671 1.00 0.00 N ATOM 0 H HIS A 18 -0.256 -15.853 -6.770 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.234 -18.550 -6.043 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.090 -16.443 -4.298 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.855 -17.766 -3.642 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.248 -20.342 -5.010 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.122 -18.843 -4.213 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.790 -20.944 -4.804 1.00 0.00 H new ATOM 256 N PRO A 19 -3.441 -17.225 -6.298 1.00 0.00 N ATOM 257 CA PRO A 19 -4.786 -16.654 -6.164 1.00 0.00 C ATOM 258 C PRO A 19 -5.442 -17.029 -4.839 1.00 0.00 C ATOM 259 O PRO A 19 -6.284 -16.294 -4.322 1.00 0.00 O ATOM 260 CB PRO A 19 -5.556 -17.267 -7.336 1.00 0.00 C ATOM 261 CG PRO A 19 -4.823 -18.523 -7.659 1.00 0.00 C ATOM 262 CD PRO A 19 -3.376 -18.245 -7.360 1.00 0.00 C ATOM 0 HA PRO A 19 -4.769 -15.564 -6.176 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.592 -17.472 -7.065 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.578 -16.591 -8.191 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.192 -19.356 -7.060 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.960 -18.797 -8.705 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.855 -19.142 -7.025 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.847 -17.878 -8.239 1.00 0.00 H new ATOM 270 N ASP A 20 -5.052 -18.177 -4.294 1.00 0.00 N ATOM 271 CA ASP A 20 -5.603 -18.647 -3.028 1.00 0.00 C ATOM 272 C ASP A 20 -4.654 -18.340 -1.874 1.00 0.00 C ATOM 273 O ASP A 20 -4.597 -19.077 -0.890 1.00 0.00 O ATOM 274 CB ASP A 20 -5.877 -20.151 -3.094 1.00 0.00 C ATOM 275 CG ASP A 20 -7.035 -20.566 -2.208 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.171 -19.998 -1.103 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.805 -21.460 -2.617 1.00 0.00 O ATOM 0 H ASP A 20 -4.357 -18.798 -4.709 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.542 -18.122 -2.851 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.092 -20.434 -4.125 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.981 -20.694 -2.795 1.00 0.00 H new ATOM 282 N ALA A 21 -3.909 -17.247 -2.004 1.00 0.00 N ATOM 283 CA ALA A 21 -2.961 -16.839 -0.974 1.00 0.00 C ATOM 284 C ALA A 21 -2.744 -15.330 -1.000 1.00 0.00 C ATOM 285 O ALA A 21 -1.761 -14.844 -1.559 1.00 0.00 O ATOM 286 CB ALA A 21 -1.639 -17.568 -1.154 1.00 0.00 C ATOM 0 H ALA A 21 -3.944 -16.627 -2.814 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.378 -17.105 -0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.941 -17.253 -0.378 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.803 -18.643 -1.080 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.223 -17.331 -2.133 1.00 0.00 H new ATOM 292 N ILE A 22 -3.671 -14.594 -0.395 1.00 0.00 N ATOM 293 CA ILE A 22 -3.584 -13.139 -0.351 1.00 0.00 C ATOM 294 C ILE A 22 -2.399 -12.680 0.496 1.00 0.00 C ATOM 295 O ILE A 22 -2.216 -13.136 1.625 1.00 0.00 O ATOM 296 CB ILE A 22 -4.879 -12.516 0.209 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.809 -10.989 0.146 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.121 -12.983 1.637 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.123 -10.339 -0.235 1.00 0.00 C ATOM 0 H ILE A 22 -4.491 -14.982 0.072 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.441 -12.800 -1.377 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.716 -12.847 -0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.492 -10.607 1.117 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.046 -10.698 -0.576 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.039 -12.534 2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.215 -14.069 1.654 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.283 -12.682 2.265 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.000 -9.256 -0.260 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.432 -10.692 -1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.885 -10.600 0.500 1.00 0.00 H new ATOM 311 N LEU A 23 -1.602 -11.774 -0.059 1.00 0.00 N ATOM 312 CA LEU A 23 -0.435 -11.246 0.640 1.00 0.00 C ATOM 313 C LEU A 23 -0.849 -10.526 1.919 1.00 0.00 C ATOM 314 O LEU A 23 -1.493 -9.478 1.871 1.00 0.00 O ATOM 315 CB LEU A 23 0.336 -10.288 -0.268 1.00 0.00 C ATOM 316 CG LEU A 23 1.451 -10.940 -1.082 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.977 -11.238 -2.497 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.687 -10.055 -1.107 1.00 0.00 C ATOM 0 H LEU A 23 -1.743 -11.389 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 23 0.209 -12.084 0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.367 -9.814 -0.954 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.767 -9.496 0.344 1.00 0.00 H new ATOM 0 HG LEU A 23 1.716 -11.883 -0.603 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.786 -11.702 -3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.124 -11.916 -2.460 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.681 -10.309 -2.985 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.469 -10.539 -1.692 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.438 -9.095 -1.558 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.042 -9.896 -0.089 1.00 0.00 H new ATOM 330 N VAL A 24 -0.472 -11.089 3.062 1.00 0.00 N ATOM 331 CA VAL A 24 -0.801 -10.492 4.351 1.00 0.00 C ATOM 332 C VAL A 24 -0.129 -9.132 4.503 1.00 0.00 C ATOM 333 O VAL A 24 0.836 -8.829 3.804 1.00 0.00 O ATOM 334 CB VAL A 24 -0.375 -11.397 5.522 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.960 -10.889 6.830 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.793 -12.837 5.266 1.00 0.00 C ATOM 0 H VAL A 24 0.061 -11.957 3.122 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.884 -10.371 4.378 1.00 0.00 H new ATOM 0 HB VAL A 24 0.712 -11.368 5.601 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.648 -11.541 7.646 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.604 -9.876 7.019 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.048 -10.885 6.765 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.483 -13.460 6.105 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.876 -12.888 5.157 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.320 -13.196 4.352 1.00 0.00 H new ATOM 464 N ILE A 33 3.203 -9.529 2.318 1.00 0.00 N ATOM 465 CA ILE A 33 3.948 -10.769 2.132 1.00 0.00 C ATOM 466 C ILE A 33 3.016 -11.924 1.771 1.00 0.00 C ATOM 467 O ILE A 33 1.929 -12.049 2.331 1.00 0.00 O ATOM 468 CB ILE A 33 4.752 -11.138 3.397 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.632 -12.363 3.137 1.00 0.00 C ATOM 470 CG2 ILE A 33 3.815 -11.389 4.570 1.00 0.00 C ATOM 471 CD1 ILE A 33 7.097 -12.028 2.959 1.00 0.00 C ATOM 0 HA ILE A 33 4.643 -10.601 1.309 1.00 0.00 H new ATOM 0 HB ILE A 33 5.401 -10.299 3.650 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.525 -13.060 3.968 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.274 -12.875 2.244 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.399 -11.648 5.453 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.234 -10.489 4.770 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.140 -12.210 4.328 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.660 -12.944 2.778 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.216 -11.355 2.110 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.472 -11.543 3.861 1.00 0.00 H new ATOM 483 N CYS A 34 3.443 -12.767 0.831 1.00 0.00 N ATOM 484 CA CYS A 34 2.633 -13.903 0.405 1.00 0.00 C ATOM 485 C CYS A 34 3.002 -15.164 1.184 1.00 0.00 C ATOM 486 O CYS A 34 4.132 -15.640 1.104 1.00 0.00 O ATOM 487 CB CYS A 34 2.820 -14.143 -1.089 1.00 0.00 C ATOM 488 SG CYS A 34 1.814 -15.483 -1.767 1.00 0.00 S ATOM 0 H CYS A 34 4.340 -12.684 0.354 1.00 0.00 H new ATOM 0 HA CYS A 34 1.587 -13.671 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.584 -13.223 -1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.870 -14.363 -1.280 1.00 0.00 H new ATOM 0 HG CYS A 34 1.694 -15.328 -3.052 1.00 0.00 H new ATOM 493 N PRO A 35 2.052 -15.728 1.949 1.00 0.00 N ATOM 494 CA PRO A 35 2.297 -16.939 2.739 1.00 0.00 C ATOM 495 C PRO A 35 2.809 -18.101 1.892 1.00 0.00 C ATOM 496 O PRO A 35 3.392 -19.051 2.416 1.00 0.00 O ATOM 497 CB PRO A 35 0.923 -17.274 3.326 1.00 0.00 C ATOM 498 CG PRO A 35 0.175 -15.985 3.312 1.00 0.00 C ATOM 499 CD PRO A 35 0.671 -15.236 2.108 1.00 0.00 C ATOM 0 HA PRO A 35 3.069 -16.776 3.491 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.414 -18.033 2.732 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.011 -17.668 4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.900 -16.157 3.250 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.355 -15.419 4.226 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.065 -15.445 1.226 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.643 -14.158 2.265 1.00 0.00 H new ATOM 507 N GLU A 36 2.585 -18.029 0.582 1.00 0.00 N ATOM 508 CA GLU A 36 3.024 -19.085 -0.323 1.00 0.00 C ATOM 509 C GLU A 36 4.455 -18.850 -0.809 1.00 0.00 C ATOM 510 O GLU A 36 5.401 -19.413 -0.258 1.00 0.00 O ATOM 511 CB GLU A 36 2.070 -19.196 -1.514 1.00 0.00 C ATOM 512 CG GLU A 36 0.678 -19.675 -1.135 1.00 0.00 C ATOM 513 CD GLU A 36 0.592 -21.184 -1.020 1.00 0.00 C ATOM 514 OE1 GLU A 36 0.452 -21.851 -2.067 1.00 0.00 O ATOM 515 OE2 GLU A 36 0.664 -21.698 0.116 1.00 0.00 O ATOM 0 H GLU A 36 2.104 -17.254 0.126 1.00 0.00 H new ATOM 0 HA GLU A 36 3.011 -20.023 0.231 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.991 -18.222 -1.998 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.495 -19.882 -2.246 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.389 -19.225 -0.185 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.037 -19.330 -1.882 1.00 0.00 H new ATOM 522 N CYS A 37 4.616 -18.025 -1.845 1.00 0.00 N ATOM 523 CA CYS A 37 5.943 -17.743 -2.386 1.00 0.00 C ATOM 524 C CYS A 37 6.778 -16.907 -1.419 1.00 0.00 C ATOM 525 O CYS A 37 7.989 -16.777 -1.594 1.00 0.00 O ATOM 526 CB CYS A 37 5.854 -17.023 -3.737 1.00 0.00 C ATOM 527 SG CYS A 37 4.923 -15.477 -3.716 1.00 0.00 S ATOM 0 H CYS A 37 3.852 -17.546 -2.321 1.00 0.00 H new ATOM 0 HA CYS A 37 6.433 -18.706 -2.529 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.865 -16.816 -4.089 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.395 -17.696 -4.461 1.00 0.00 H new ATOM 0 HG CYS A 37 3.831 -15.637 -3.029 1.00 0.00 H new ATOM 532 N GLY A 38 6.133 -16.337 -0.406 1.00 0.00 N ATOM 533 CA GLY A 38 6.854 -15.520 0.552 1.00 0.00 C ATOM 534 C GLY A 38 7.525 -14.335 -0.108 1.00 0.00 C ATOM 535 O GLY A 38 8.738 -14.158 0.002 1.00 0.00 O ATOM 0 H GLY A 38 5.132 -16.425 -0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.165 -15.166 1.319 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.605 -16.129 1.055 1.00 0.00 H new ATOM 539 N LEU A 39 6.733 -13.518 -0.797 1.00 0.00 N ATOM 540 CA LEU A 39 7.266 -12.344 -1.477 1.00 0.00 C ATOM 541 C LEU A 39 6.927 -11.080 -0.699 1.00 0.00 C ATOM 542 O LEU A 39 6.257 -11.143 0.330 1.00 0.00 O ATOM 543 CB LEU A 39 6.728 -12.266 -2.915 1.00 0.00 C ATOM 544 CG LEU A 39 5.403 -11.514 -3.096 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.638 -10.185 -3.797 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.409 -12.359 -3.878 1.00 0.00 C ATOM 0 H LEU A 39 5.726 -13.647 -0.898 1.00 0.00 H new ATOM 0 HA LEU A 39 8.351 -12.431 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.483 -11.788 -3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.601 -13.281 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 39 4.983 -11.316 -2.110 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.688 -9.664 -3.918 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.314 -9.573 -3.200 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.081 -10.364 -4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.476 -11.808 -3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.821 -12.589 -4.861 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.217 -13.287 -3.339 1.00 0.00 H new ATOM 558 N VAL A 40 7.396 -9.938 -1.188 1.00 0.00 N ATOM 559 CA VAL A 40 7.139 -8.667 -0.524 1.00 0.00 C ATOM 560 C VAL A 40 6.623 -7.621 -1.505 1.00 0.00 C ATOM 561 O VAL A 40 7.350 -7.175 -2.392 1.00 0.00 O ATOM 562 CB VAL A 40 8.407 -8.127 0.164 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.076 -6.914 1.018 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.065 -9.214 1.000 1.00 0.00 C ATOM 0 H VAL A 40 7.954 -9.867 -2.039 1.00 0.00 H new ATOM 0 HA VAL A 40 6.375 -8.857 0.230 1.00 0.00 H new ATOM 0 HB VAL A 40 9.112 -7.817 -0.607 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.984 -6.547 1.496 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.655 -6.130 0.389 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.351 -7.194 1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.959 -8.814 1.478 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.368 -9.558 1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.341 -10.050 0.358 1.00 0.00 H new