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 -166:sc= -0.485 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -8.52! C(o=-12!,f=-12!) USER MOD Set 1.3: A 34 CYS SG : rot 163:sc= 0.566 USER MOD Set 1.4: A 37 CYS SG : rot -46:sc= -3.16! USER MOD Single : A 14 THR OG1 : rot -24:sc= 0.2 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.0026) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -3.503 -9.171 -5.096 1.00 0.00 N ATOM 188 CA THR A 14 -3.099 -10.495 -4.635 1.00 0.00 C ATOM 189 C THR A 14 -1.910 -11.016 -5.437 1.00 0.00 C ATOM 190 O THR A 14 -1.385 -10.325 -6.311 1.00 0.00 O ATOM 191 CB THR A 14 -4.269 -11.474 -4.745 1.00 0.00 C ATOM 192 OG1 THR A 14 -4.852 -11.415 -6.035 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.365 -11.212 -3.733 1.00 0.00 C ATOM 0 HA THR A 14 -2.799 -10.410 -3.591 1.00 0.00 H new ATOM 0 HB THR A 14 -3.843 -12.458 -4.549 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.670 -10.540 -6.437 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.164 -11.941 -3.865 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.958 -11.298 -2.725 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.762 -10.208 -3.879 1.00 0.00 H new ATOM 201 N CYS A 15 -1.491 -12.238 -5.128 1.00 0.00 N ATOM 202 CA CYS A 15 -0.365 -12.862 -5.811 1.00 0.00 C ATOM 203 C CYS A 15 -0.770 -13.345 -7.204 1.00 0.00 C ATOM 204 O CYS A 15 -1.826 -13.957 -7.371 1.00 0.00 O ATOM 205 CB CYS A 15 0.155 -14.038 -4.983 1.00 0.00 C ATOM 206 SG CYS A 15 1.764 -14.673 -5.511 1.00 0.00 S ATOM 0 H CYS A 15 -1.917 -12.818 -4.405 1.00 0.00 H new ATOM 0 HA CYS A 15 0.424 -12.119 -5.923 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.225 -13.729 -3.940 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.573 -14.848 -5.027 1.00 0.00 H new ATOM 0 HG CYS A 15 1.978 -15.829 -4.955 1.00 0.00 H new ATOM 211 N PRO A 16 0.063 -13.078 -8.227 1.00 0.00 N ATOM 212 CA PRO A 16 -0.225 -13.496 -9.604 1.00 0.00 C ATOM 213 C PRO A 16 -0.193 -15.013 -9.771 1.00 0.00 C ATOM 214 O PRO A 16 -0.804 -15.559 -10.689 1.00 0.00 O ATOM 215 CB PRO A 16 0.895 -12.845 -10.420 1.00 0.00 C ATOM 216 CG PRO A 16 2.002 -12.636 -9.447 1.00 0.00 C ATOM 217 CD PRO A 16 1.344 -12.355 -8.126 1.00 0.00 C ATOM 0 HA PRO A 16 -1.226 -13.197 -9.916 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.208 -13.486 -11.244 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.569 -11.901 -10.857 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.639 -13.518 -9.386 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.637 -11.804 -9.751 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.945 -12.716 -7.292 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.192 -11.287 -7.971 1.00 0.00 H new ATOM 225 N ASN A 17 0.523 -15.689 -8.877 1.00 0.00 N ATOM 226 CA ASN A 17 0.634 -17.143 -8.928 1.00 0.00 C ATOM 227 C ASN A 17 -0.110 -17.795 -7.766 1.00 0.00 C ATOM 228 O ASN A 17 -0.451 -18.977 -7.822 1.00 0.00 O ATOM 229 CB ASN A 17 2.105 -17.563 -8.908 1.00 0.00 C ATOM 230 CG ASN A 17 2.747 -17.483 -10.280 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.399 -18.240 -11.186 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.693 -16.564 -10.438 1.00 0.00 N ATOM 0 H ASN A 17 1.034 -15.254 -8.109 1.00 0.00 H new ATOM 0 HA ASN A 17 0.177 -17.482 -9.858 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.653 -16.924 -8.215 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.184 -18.583 -8.532 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.162 -16.465 -11.338 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.950 -15.957 -9.659 1.00 0.00 H new ATOM 239 N HIS A 18 -0.362 -17.021 -6.714 1.00 0.00 N ATOM 240 CA HIS A 18 -1.069 -17.527 -5.541 1.00 0.00 C ATOM 241 C HIS A 18 -2.386 -16.779 -5.339 1.00 0.00 C ATOM 242 O HIS A 18 -2.514 -15.970 -4.419 1.00 0.00 O ATOM 243 CB HIS A 18 -0.197 -17.391 -4.291 1.00 0.00 C ATOM 244 CG HIS A 18 1.012 -18.271 -4.297 1.00 0.00 C ATOM 245 ND1 HIS A 18 2.269 -17.760 -4.069 1.00 0.00 N ATOM 246 CD2 HIS A 18 1.099 -19.608 -4.488 1.00 0.00 C ATOM 247 CE1 HIS A 18 3.086 -18.801 -4.123 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.422 -19.938 -4.376 1.00 0.00 N ATOM 0 H HIS A 18 -0.087 -16.041 -6.650 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.288 -18.582 -5.707 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.122 -16.353 -4.193 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.799 -17.624 -3.413 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.281 -20.284 -4.690 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.155 -18.741 -3.981 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.826 -20.870 -4.467 1.00 0.00 H new ATOM 256 N PRO A 19 -3.386 -17.042 -6.198 1.00 0.00 N ATOM 257 CA PRO A 19 -4.695 -16.390 -6.105 1.00 0.00 C ATOM 258 C PRO A 19 -5.447 -16.786 -4.840 1.00 0.00 C ATOM 259 O PRO A 19 -6.242 -16.011 -4.308 1.00 0.00 O ATOM 260 CB PRO A 19 -5.437 -16.887 -7.348 1.00 0.00 C ATOM 261 CG PRO A 19 -4.759 -18.162 -7.714 1.00 0.00 C ATOM 262 CD PRO A 19 -3.319 -17.993 -7.322 1.00 0.00 C ATOM 0 HA PRO A 19 -4.605 -15.305 -6.057 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.495 -17.048 -7.139 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.379 -16.161 -8.159 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.209 -19.007 -7.192 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.852 -18.361 -8.782 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.869 -18.940 -7.022 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.721 -17.602 -8.145 1.00 0.00 H new ATOM 270 N ASP A 20 -5.188 -17.998 -4.360 1.00 0.00 N ATOM 271 CA ASP A 20 -5.838 -18.497 -3.154 1.00 0.00 C ATOM 272 C ASP A 20 -5.324 -17.764 -1.921 1.00 0.00 C ATOM 273 O ASP A 20 -6.092 -17.126 -1.200 1.00 0.00 O ATOM 274 CB ASP A 20 -5.600 -20.001 -3.005 1.00 0.00 C ATOM 275 CG ASP A 20 -6.348 -20.809 -4.048 1.00 0.00 C ATOM 276 OD1 ASP A 20 -6.481 -20.325 -5.191 1.00 0.00 O ATOM 277 OD2 ASP A 20 -6.800 -21.927 -3.720 1.00 0.00 O ATOM 0 H ASP A 20 -4.533 -18.652 -4.788 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.909 -18.315 -3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.533 -20.207 -3.086 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.912 -20.319 -2.010 1.00 0.00 H new ATOM 282 N ALA A 21 -4.019 -17.856 -1.686 1.00 0.00 N ATOM 283 CA ALA A 21 -3.399 -17.198 -0.542 1.00 0.00 C ATOM 284 C ALA A 21 -3.136 -15.725 -0.840 1.00 0.00 C ATOM 285 O ALA A 21 -2.288 -15.392 -1.667 1.00 0.00 O ATOM 286 CB ALA A 21 -2.107 -17.906 -0.163 1.00 0.00 C ATOM 0 H ALA A 21 -3.370 -18.380 -2.273 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.087 -17.254 0.301 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.655 -17.404 0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.323 -18.942 0.096 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.417 -17.879 -1.006 1.00 0.00 H new ATOM 292 N ILE A 22 -3.871 -14.848 -0.164 1.00 0.00 N ATOM 293 CA ILE A 22 -3.716 -13.412 -0.360 1.00 0.00 C ATOM 294 C ILE A 22 -2.523 -12.874 0.422 1.00 0.00 C ATOM 295 O ILE A 22 -2.289 -13.264 1.565 1.00 0.00 O ATOM 296 CB ILE A 22 -4.987 -12.646 0.061 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.840 -11.153 -0.244 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.275 -12.863 1.539 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.148 -10.477 -0.593 1.00 0.00 C ATOM 0 H ILE A 22 -4.579 -15.107 0.523 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.545 -13.255 -1.425 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.828 -13.033 -0.514 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.402 -10.655 0.621 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.142 -11.026 -1.072 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.175 -12.315 1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.424 -13.926 1.728 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.433 -12.503 2.130 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.969 -9.421 -0.797 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.577 -10.950 -1.476 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.841 -10.572 0.243 1.00 0.00 H new ATOM 311 N LEU A 23 -1.772 -11.972 -0.204 1.00 0.00 N ATOM 312 CA LEU A 23 -0.606 -11.373 0.433 1.00 0.00 C ATOM 313 C LEU A 23 -0.996 -10.673 1.731 1.00 0.00 C ATOM 314 O LEU A 23 -1.600 -9.600 1.711 1.00 0.00 O ATOM 315 CB LEU A 23 0.060 -10.379 -0.519 1.00 0.00 C ATOM 316 CG LEU A 23 1.252 -10.935 -1.293 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.779 -11.793 -2.456 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.142 -9.806 -1.787 1.00 0.00 C ATOM 0 H LEU A 23 -1.951 -11.641 -1.152 1.00 0.00 H new ATOM 0 HA LEU A 23 0.101 -12.168 0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.685 -10.025 -1.232 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.389 -9.513 0.055 1.00 0.00 H new ATOM 0 HG LEU A 23 1.837 -11.562 -0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.642 -12.181 -2.997 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.185 -12.624 -2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.170 -11.190 -3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.986 -10.222 -2.336 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.569 -9.152 -2.444 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.510 -9.234 -0.936 1.00 0.00 H new ATOM 330 N VAL A 24 -0.644 -11.284 2.856 1.00 0.00 N ATOM 331 CA VAL A 24 -0.954 -10.719 4.163 1.00 0.00 C ATOM 332 C VAL A 24 -0.174 -9.425 4.391 1.00 0.00 C ATOM 333 O VAL A 24 0.385 -8.856 3.454 1.00 0.00 O ATOM 334 CB VAL A 24 -0.653 -11.735 5.294 1.00 0.00 C ATOM 335 CG1 VAL A 24 0.788 -11.628 5.781 1.00 0.00 C ATOM 336 CG2 VAL A 24 -1.637 -11.570 6.447 1.00 0.00 C ATOM 0 H VAL A 24 -0.143 -12.172 2.889 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.020 -10.491 4.184 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.779 -12.735 4.879 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.959 -12.356 6.574 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.468 -11.827 4.952 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.968 -10.624 6.166 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.406 -12.294 7.229 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.558 -10.561 6.852 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.652 -11.737 6.086 1.00 0.00 H new ATOM 464 N ILE A 33 3.081 -9.409 2.451 1.00 0.00 N ATOM 465 CA ILE A 33 3.872 -10.619 2.250 1.00 0.00 C ATOM 466 C ILE A 33 2.983 -11.793 1.858 1.00 0.00 C ATOM 467 O ILE A 33 1.885 -11.948 2.384 1.00 0.00 O ATOM 468 CB ILE A 33 4.662 -10.994 3.520 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.485 -9.800 4.004 1.00 0.00 C ATOM 470 CG2 ILE A 33 5.564 -12.194 3.256 1.00 0.00 C ATOM 471 CD1 ILE A 33 6.424 -9.259 2.951 1.00 0.00 C ATOM 0 HA ILE A 33 4.574 -10.408 1.444 1.00 0.00 H new ATOM 0 HB ILE A 33 3.952 -11.266 4.301 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.809 -9.006 4.322 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.063 -10.096 4.880 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.113 -12.443 4.164 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.956 -13.047 2.954 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.269 -11.951 2.461 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.978 -8.413 3.358 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.122 -10.040 2.650 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.849 -8.933 2.084 1.00 0.00 H new ATOM 483 N CYS A 34 3.461 -12.623 0.935 1.00 0.00 N ATOM 484 CA CYS A 34 2.688 -13.779 0.492 1.00 0.00 C ATOM 485 C CYS A 34 3.110 -15.038 1.244 1.00 0.00 C ATOM 486 O CYS A 34 4.204 -15.556 1.036 1.00 0.00 O ATOM 487 CB CYS A 34 2.868 -13.987 -1.009 1.00 0.00 C ATOM 488 SG CYS A 34 1.763 -15.223 -1.733 1.00 0.00 S ATOM 0 H CYS A 34 4.370 -12.519 0.484 1.00 0.00 H new ATOM 0 HA CYS A 34 1.637 -13.586 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.710 -13.035 -1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.899 -14.283 -1.201 1.00 0.00 H new ATOM 0 HG CYS A 34 1.730 -15.073 -3.024 1.00 0.00 H new ATOM 493 N PRO A 35 2.246 -15.556 2.135 1.00 0.00 N ATOM 494 CA PRO A 35 2.549 -16.760 2.913 1.00 0.00 C ATOM 495 C PRO A 35 2.983 -17.930 2.034 1.00 0.00 C ATOM 496 O PRO A 35 3.635 -18.863 2.505 1.00 0.00 O ATOM 497 CB PRO A 35 1.228 -17.080 3.614 1.00 0.00 C ATOM 498 CG PRO A 35 0.508 -15.778 3.683 1.00 0.00 C ATOM 499 CD PRO A 35 0.911 -15.013 2.454 1.00 0.00 C ATOM 0 HA PRO A 35 3.380 -16.597 3.599 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.654 -17.820 3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.398 -17.491 4.609 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.571 -15.930 3.711 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.776 -15.232 4.587 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.208 -15.168 1.636 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.948 -13.940 2.643 1.00 0.00 H new ATOM 507 N GLU A 36 2.615 -17.882 0.756 1.00 0.00 N ATOM 508 CA GLU A 36 2.965 -18.945 -0.178 1.00 0.00 C ATOM 509 C GLU A 36 4.396 -18.781 -0.696 1.00 0.00 C ATOM 510 O GLU A 36 5.320 -19.408 -0.178 1.00 0.00 O ATOM 511 CB GLU A 36 1.973 -18.975 -1.341 1.00 0.00 C ATOM 512 CG GLU A 36 0.546 -19.277 -0.915 1.00 0.00 C ATOM 513 CD GLU A 36 0.167 -20.729 -1.133 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.172 -21.088 -2.279 1.00 0.00 O ATOM 515 OE2 GLU A 36 0.210 -21.507 -0.156 1.00 0.00 O ATOM 0 H GLU A 36 2.076 -17.120 0.346 1.00 0.00 H new ATOM 0 HA GLU A 36 2.912 -19.894 0.355 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.995 -18.012 -1.851 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.295 -19.726 -2.063 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.425 -19.028 0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.139 -18.639 -1.474 1.00 0.00 H new ATOM 522 N CYS A 37 4.582 -17.941 -1.715 1.00 0.00 N ATOM 523 CA CYS A 37 5.914 -17.720 -2.276 1.00 0.00 C ATOM 524 C CYS A 37 6.796 -16.956 -1.298 1.00 0.00 C ATOM 525 O CYS A 37 8.016 -17.122 -1.288 1.00 0.00 O ATOM 526 CB CYS A 37 5.848 -16.947 -3.599 1.00 0.00 C ATOM 527 SG CYS A 37 4.937 -15.392 -3.524 1.00 0.00 S ATOM 0 H CYS A 37 3.837 -17.409 -2.164 1.00 0.00 H new ATOM 0 HA CYS A 37 6.345 -18.703 -2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.865 -16.740 -3.933 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.388 -17.585 -4.353 1.00 0.00 H new ATOM 0 HG CYS A 37 3.813 -15.577 -2.897 1.00 0.00 H new ATOM 532 N GLY A 38 6.176 -16.108 -0.489 1.00 0.00 N ATOM 533 CA GLY A 38 6.928 -15.320 0.466 1.00 0.00 C ATOM 534 C GLY A 38 7.525 -14.088 -0.176 1.00 0.00 C ATOM 535 O GLY A 38 8.714 -13.811 -0.020 1.00 0.00 O ATOM 0 H GLY A 38 5.168 -15.952 -0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.276 -15.023 1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.724 -15.929 0.895 1.00 0.00 H new ATOM 539 N LEU A 39 6.696 -13.344 -0.904 1.00 0.00 N ATOM 540 CA LEU A 39 7.155 -12.133 -1.574 1.00 0.00 C ATOM 541 C LEU A 39 6.881 -10.914 -0.707 1.00 0.00 C ATOM 542 O LEU A 39 6.277 -11.031 0.354 1.00 0.00 O ATOM 543 CB LEU A 39 6.481 -11.988 -2.943 1.00 0.00 C ATOM 544 CG LEU A 39 5.081 -11.366 -2.926 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.129 -9.928 -3.419 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.120 -12.188 -3.773 1.00 0.00 C ATOM 0 H LEU A 39 5.709 -13.558 -1.044 1.00 0.00 H new ATOM 0 HA LEU A 39 8.231 -12.209 -1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.122 -11.380 -3.582 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.416 -12.974 -3.403 1.00 0.00 H new ATOM 0 HG LEU A 39 4.719 -11.365 -1.898 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.125 -9.503 -3.400 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.783 -9.343 -2.772 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.513 -9.906 -4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.131 -11.731 -3.749 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.479 -12.222 -4.802 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.061 -13.201 -3.376 1.00 0.00 H new ATOM 558 N VAL A 40 7.333 -9.750 -1.156 1.00 0.00 N ATOM 559 CA VAL A 40 7.133 -8.519 -0.404 1.00 0.00 C ATOM 560 C VAL A 40 6.768 -7.358 -1.321 1.00 0.00 C ATOM 561 O VAL A 40 7.598 -6.880 -2.094 1.00 0.00 O ATOM 562 CB VAL A 40 8.392 -8.143 0.400 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.102 -6.980 1.336 1.00 0.00 C ATOM 564 CG2 VAL A 40 8.912 -9.345 1.175 1.00 0.00 C ATOM 0 H VAL A 40 7.839 -9.633 -2.034 1.00 0.00 H new ATOM 0 HA VAL A 40 6.308 -8.704 0.284 1.00 0.00 H new ATOM 0 HB VAL A 40 9.166 -7.830 -0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.004 -6.729 1.895 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.784 -6.115 0.754 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.311 -7.261 2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.801 -9.059 1.736 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.144 -9.693 1.865 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.164 -10.145 0.479 1.00 0.00 H new