USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=5 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 110:sc= -1.26 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -7.29! C(o=-12!,f=-11!) USER MOD Set 1.3: A 34 CYS SG : rot 153:sc= 0.144 USER MOD Set 1.4: A 37 CYS SG : rot -48:sc= -2.98! USER MOD Single : A 14 THR OG1 : rot 19:sc= 0.677 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.550 -9.760 -4.421 1.00 0.00 N ATOM 188 CA THR A 14 -4.073 -11.130 -4.266 1.00 0.00 C ATOM 189 C THR A 14 -2.755 -11.339 -5.004 1.00 0.00 C ATOM 190 O THR A 14 -2.353 -10.516 -5.826 1.00 0.00 O ATOM 191 CB THR A 14 -5.121 -12.119 -4.781 1.00 0.00 C ATOM 192 OG1 THR A 14 -6.415 -11.545 -4.741 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.167 -13.409 -3.989 1.00 0.00 C ATOM 0 HA THR A 14 -3.904 -11.308 -3.204 1.00 0.00 H new ATOM 0 HB THR A 14 -4.822 -12.349 -5.804 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.339 -10.569 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.931 -14.065 -4.406 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.197 -13.903 -4.041 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.407 -13.189 -2.949 1.00 0.00 H new ATOM 201 N CYS A 15 -2.088 -12.448 -4.701 1.00 0.00 N ATOM 202 CA CYS A 15 -0.813 -12.775 -5.330 1.00 0.00 C ATOM 203 C CYS A 15 -1.015 -13.175 -6.792 1.00 0.00 C ATOM 204 O CYS A 15 -1.962 -13.890 -7.120 1.00 0.00 O ATOM 205 CB CYS A 15 -0.132 -13.911 -4.565 1.00 0.00 C ATOM 206 SG CYS A 15 1.436 -14.465 -5.280 1.00 0.00 S ATOM 0 H CYS A 15 -2.410 -13.137 -4.022 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.177 -11.890 -5.302 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.046 -13.586 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.814 -14.760 -4.517 1.00 0.00 H new ATOM 0 HG CYS A 15 2.417 -14.109 -4.504 1.00 0.00 H new ATOM 211 N PRO A 16 -0.127 -12.718 -7.695 1.00 0.00 N ATOM 212 CA PRO A 16 -0.223 -13.035 -9.126 1.00 0.00 C ATOM 213 C PRO A 16 -0.121 -14.532 -9.401 1.00 0.00 C ATOM 214 O PRO A 16 -0.762 -15.051 -10.314 1.00 0.00 O ATOM 215 CB PRO A 16 0.971 -12.301 -9.747 1.00 0.00 C ATOM 216 CG PRO A 16 1.365 -11.272 -8.743 1.00 0.00 C ATOM 217 CD PRO A 16 1.031 -11.857 -7.402 1.00 0.00 C ATOM 0 HA PRO A 16 -1.186 -12.732 -9.537 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.793 -12.988 -9.950 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.699 -11.840 -10.697 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.428 -11.043 -8.815 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.826 -10.339 -8.908 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.864 -12.427 -6.992 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.785 -11.084 -6.674 1.00 0.00 H new ATOM 225 N ASN A 17 0.696 -15.218 -8.611 1.00 0.00 N ATOM 226 CA ASN A 17 0.892 -16.655 -8.775 1.00 0.00 C ATOM 227 C ASN A 17 0.175 -17.456 -7.686 1.00 0.00 C ATOM 228 O ASN A 17 0.138 -18.685 -7.737 1.00 0.00 O ATOM 229 CB ASN A 17 2.385 -16.989 -8.762 1.00 0.00 C ATOM 230 CG ASN A 17 3.186 -16.092 -9.687 1.00 0.00 C ATOM 231 OD1 ASN A 17 3.789 -15.112 -9.251 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.195 -16.425 -10.972 1.00 0.00 N ATOM 0 H ASN A 17 1.234 -14.803 -7.850 1.00 0.00 H new ATOM 0 HA ASN A 17 0.461 -16.935 -9.736 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.767 -16.893 -7.746 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.525 -18.029 -9.058 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.716 -15.859 -11.642 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.681 -17.247 -11.290 1.00 0.00 H new ATOM 239 N HIS A 18 -0.395 -16.761 -6.705 1.00 0.00 N ATOM 240 CA HIS A 18 -1.106 -17.426 -5.617 1.00 0.00 C ATOM 241 C HIS A 18 -2.482 -16.803 -5.401 1.00 0.00 C ATOM 242 O HIS A 18 -2.667 -15.983 -4.503 1.00 0.00 O ATOM 243 CB HIS A 18 -0.295 -17.357 -4.321 1.00 0.00 C ATOM 244 CG HIS A 18 0.945 -18.191 -4.344 1.00 0.00 C ATOM 245 ND1 HIS A 18 1.080 -19.516 -4.584 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 2.183 -17.646 -4.087 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 2.414 -19.804 -4.475 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 3.036 -18.655 -4.174 1.00 0.00 N flip ATOM 0 H HIS A 18 -0.379 -15.743 -6.641 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.238 -18.471 -5.897 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.021 -16.320 -4.129 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.924 -17.680 -3.491 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.332 -20.174 -4.804 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.410 -16.614 -3.862 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.877 -20.771 -4.606 1.00 0.00 H new ATOM 256 N PRO A 19 -3.471 -17.189 -6.225 1.00 0.00 N ATOM 257 CA PRO A 19 -4.836 -16.666 -6.118 1.00 0.00 C ATOM 258 C PRO A 19 -5.493 -17.047 -4.796 1.00 0.00 C ATOM 259 O PRO A 19 -6.104 -16.212 -4.130 1.00 0.00 O ATOM 260 CB PRO A 19 -5.578 -17.324 -7.290 1.00 0.00 C ATOM 261 CG PRO A 19 -4.513 -17.841 -8.197 1.00 0.00 C ATOM 262 CD PRO A 19 -3.338 -18.161 -7.320 1.00 0.00 C ATOM 0 HA PRO A 19 -4.854 -15.577 -6.150 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.223 -18.131 -6.942 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -6.216 -16.605 -7.804 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.853 -18.728 -8.732 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.247 -17.098 -8.949 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.374 -19.188 -6.955 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.394 -18.044 -7.851 1.00 0.00 H new ATOM 270 N ASP A 20 -5.363 -18.317 -4.426 1.00 0.00 N ATOM 271 CA ASP A 20 -5.944 -18.817 -3.185 1.00 0.00 C ATOM 272 C ASP A 20 -5.391 -18.064 -1.978 1.00 0.00 C ATOM 273 O ASP A 20 -6.149 -17.539 -1.162 1.00 0.00 O ATOM 274 CB ASP A 20 -5.668 -20.314 -3.035 1.00 0.00 C ATOM 275 CG ASP A 20 -6.413 -21.145 -4.060 1.00 0.00 C ATOM 276 OD1 ASP A 20 -6.100 -21.026 -5.262 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.311 -21.917 -3.659 1.00 0.00 O ATOM 0 H ASP A 20 -4.860 -19.019 -4.968 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.021 -18.654 -3.229 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.598 -20.495 -3.133 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.955 -20.635 -2.034 1.00 0.00 H new ATOM 282 N ALA A 21 -4.067 -18.016 -1.870 1.00 0.00 N ATOM 283 CA ALA A 21 -3.415 -17.328 -0.762 1.00 0.00 C ATOM 284 C ALA A 21 -3.209 -15.851 -1.078 1.00 0.00 C ATOM 285 O ALA A 21 -2.587 -15.501 -2.080 1.00 0.00 O ATOM 286 CB ALA A 21 -2.084 -17.991 -0.440 1.00 0.00 C ATOM 0 H ALA A 21 -3.425 -18.445 -2.536 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.065 -17.399 0.110 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.608 -17.467 0.389 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.253 -19.031 -0.163 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.436 -17.950 -1.315 1.00 0.00 H new ATOM 292 N ILE A 22 -3.738 -14.987 -0.217 1.00 0.00 N ATOM 293 CA ILE A 22 -3.612 -13.548 -0.407 1.00 0.00 C ATOM 294 C ILE A 22 -2.429 -12.989 0.378 1.00 0.00 C ATOM 295 O ILE A 22 -2.184 -13.382 1.518 1.00 0.00 O ATOM 296 CB ILE A 22 -4.899 -12.812 0.018 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.787 -11.317 -0.288 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.177 -13.036 1.498 1.00 0.00 C ATOM 299 CD1 ILE A 22 -6.124 -10.612 -0.360 1.00 0.00 C ATOM 0 H ILE A 22 -4.257 -15.259 0.618 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.444 -13.381 -1.471 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.734 -13.218 -0.554 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.176 -10.842 0.480 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.265 -11.187 -1.236 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.089 -12.510 1.781 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.300 -14.102 1.688 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.342 -12.657 2.087 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.967 -9.556 -0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.730 -11.061 -1.147 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.639 -10.711 0.595 1.00 0.00 H new ATOM 311 N LEU A 23 -1.699 -12.066 -0.243 1.00 0.00 N ATOM 312 CA LEU A 23 -0.541 -11.446 0.392 1.00 0.00 C ATOM 313 C LEU A 23 -0.937 -10.763 1.697 1.00 0.00 C ATOM 314 O LEU A 23 -1.719 -9.811 1.697 1.00 0.00 O ATOM 315 CB LEU A 23 0.094 -10.426 -0.554 1.00 0.00 C ATOM 316 CG LEU A 23 1.191 -10.985 -1.459 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.642 -11.277 -2.847 1.00 0.00 C ATOM 318 CD2 LEU A 23 2.364 -10.020 -1.539 1.00 0.00 C ATOM 0 H LEU A 23 -1.890 -11.731 -1.187 1.00 0.00 H new ATOM 0 HA LEU A 23 0.183 -12.229 0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.688 -9.995 -1.179 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.512 -9.613 0.039 1.00 0.00 H new ATOM 0 HG LEU A 23 1.547 -11.920 -1.027 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.438 -11.674 -3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.162 -12.009 -2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.256 -10.357 -3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.134 -10.437 -2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.024 -9.067 -1.945 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.775 -9.864 -0.542 1.00 0.00 H new ATOM 330 N VAL A 24 -0.390 -11.246 2.807 1.00 0.00 N ATOM 331 CA VAL A 24 -0.683 -10.672 4.115 1.00 0.00 C ATOM 332 C VAL A 24 -0.325 -9.189 4.146 1.00 0.00 C ATOM 333 O VAL A 24 0.447 -8.714 3.315 1.00 0.00 O ATOM 334 CB VAL A 24 0.084 -11.398 5.236 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.419 -10.957 6.602 1.00 0.00 C ATOM 336 CG2 VAL A 24 -0.038 -12.906 5.078 1.00 0.00 C ATOM 0 H VAL A 24 0.258 -12.033 2.827 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.753 -10.794 4.286 1.00 0.00 H new ATOM 0 HB VAL A 24 1.138 -11.131 5.159 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.135 -11.481 7.380 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.274 -9.883 6.714 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.480 -11.191 6.692 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.510 -13.401 5.879 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.088 -13.193 5.126 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.376 -13.206 4.115 1.00 0.00 H new ATOM 464 N ILE A 33 3.399 -9.379 2.547 1.00 0.00 N ATOM 465 CA ILE A 33 4.148 -10.603 2.280 1.00 0.00 C ATOM 466 C ILE A 33 3.215 -11.772 1.976 1.00 0.00 C ATOM 467 O ILE A 33 2.191 -11.944 2.635 1.00 0.00 O ATOM 468 CB ILE A 33 5.055 -10.977 3.471 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.905 -12.206 3.135 1.00 0.00 C ATOM 470 CG2 ILE A 33 4.218 -11.228 4.718 1.00 0.00 C ATOM 471 CD1 ILE A 33 7.371 -11.889 2.931 1.00 0.00 C ATOM 0 HA ILE A 33 4.769 -10.407 1.406 1.00 0.00 H new ATOM 0 HB ILE A 33 5.726 -10.142 3.670 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.808 -12.936 3.939 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.513 -12.673 2.231 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.873 -11.491 5.549 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.658 -10.327 4.968 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.523 -12.047 4.531 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.912 -12.806 2.696 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.479 -11.183 2.108 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.778 -11.450 3.842 1.00 0.00 H new ATOM 483 N CYS A 34 3.576 -12.576 0.980 1.00 0.00 N ATOM 484 CA CYS A 34 2.766 -13.727 0.601 1.00 0.00 C ATOM 485 C CYS A 34 3.125 -14.945 1.447 1.00 0.00 C ATOM 486 O CYS A 34 4.302 -15.242 1.648 1.00 0.00 O ATOM 487 CB CYS A 34 2.976 -14.046 -0.876 1.00 0.00 C ATOM 488 SG CYS A 34 1.804 -15.238 -1.568 1.00 0.00 S ATOM 0 H CYS A 34 4.421 -12.452 0.423 1.00 0.00 H new ATOM 0 HA CYS A 34 1.718 -13.481 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.910 -13.120 -1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.987 -14.432 -1.010 1.00 0.00 H new ATOM 0 HG CYS A 34 1.665 -15.020 -2.842 1.00 0.00 H new ATOM 493 N PRO A 35 2.118 -15.674 1.954 1.00 0.00 N ATOM 494 CA PRO A 35 2.350 -16.864 2.774 1.00 0.00 C ATOM 495 C PRO A 35 2.775 -18.074 1.943 1.00 0.00 C ATOM 496 O PRO A 35 3.032 -19.149 2.486 1.00 0.00 O ATOM 497 CB PRO A 35 0.990 -17.109 3.423 1.00 0.00 C ATOM 498 CG PRO A 35 0.005 -16.569 2.443 1.00 0.00 C ATOM 499 CD PRO A 35 0.678 -15.402 1.769 1.00 0.00 C ATOM 0 HA PRO A 35 3.161 -16.718 3.488 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.824 -18.170 3.608 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.912 -16.602 4.385 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.276 -17.330 1.715 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.910 -16.254 2.944 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.414 -15.343 0.713 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.388 -14.455 2.224 1.00 0.00 H new ATOM 507 N GLU A 36 2.846 -17.896 0.624 1.00 0.00 N ATOM 508 CA GLU A 36 3.238 -18.977 -0.272 1.00 0.00 C ATOM 509 C GLU A 36 4.616 -18.716 -0.879 1.00 0.00 C ATOM 510 O GLU A 36 5.610 -19.299 -0.445 1.00 0.00 O ATOM 511 CB GLU A 36 2.197 -19.152 -1.376 1.00 0.00 C ATOM 512 CG GLU A 36 0.845 -19.626 -0.868 1.00 0.00 C ATOM 513 CD GLU A 36 0.738 -21.138 -0.819 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.210 -21.734 0.171 1.00 0.00 O ATOM 515 OE2 GLU A 36 0.182 -21.725 -1.771 1.00 0.00 O ATOM 0 H GLU A 36 2.637 -17.014 0.156 1.00 0.00 H new ATOM 0 HA GLU A 36 3.294 -19.897 0.310 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.068 -18.203 -1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.572 -19.868 -2.108 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.673 -19.221 0.129 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.060 -19.231 -1.512 1.00 0.00 H new ATOM 522 N CYS A 37 4.678 -17.839 -1.882 1.00 0.00 N ATOM 523 CA CYS A 37 5.951 -17.520 -2.526 1.00 0.00 C ATOM 524 C CYS A 37 6.858 -16.727 -1.590 1.00 0.00 C ATOM 525 O CYS A 37 8.047 -16.564 -1.861 1.00 0.00 O ATOM 526 CB CYS A 37 5.743 -16.729 -3.825 1.00 0.00 C ATOM 527 SG CYS A 37 4.793 -15.206 -3.643 1.00 0.00 S ATOM 0 H CYS A 37 3.872 -17.343 -2.262 1.00 0.00 H new ATOM 0 HA CYS A 37 6.429 -18.469 -2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.719 -16.483 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.238 -17.371 -4.547 1.00 0.00 H new ATOM 0 HG CYS A 37 3.714 -15.447 -2.959 1.00 0.00 H new ATOM 532 N GLY A 38 6.294 -16.227 -0.493 1.00 0.00 N ATOM 533 CA GLY A 38 7.078 -15.452 0.447 1.00 0.00 C ATOM 534 C GLY A 38 7.686 -14.225 -0.199 1.00 0.00 C ATOM 535 O GLY A 38 8.898 -14.022 -0.143 1.00 0.00 O ATOM 0 H GLY A 38 5.313 -16.345 -0.241 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.446 -15.147 1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.871 -16.076 0.859 1.00 0.00 H new ATOM 539 N LEU A 39 6.841 -13.408 -0.821 1.00 0.00 N ATOM 540 CA LEU A 39 7.308 -12.197 -1.486 1.00 0.00 C ATOM 541 C LEU A 39 7.083 -10.978 -0.601 1.00 0.00 C ATOM 542 O LEU A 39 6.449 -11.074 0.447 1.00 0.00 O ATOM 543 CB LEU A 39 6.606 -12.025 -2.839 1.00 0.00 C ATOM 544 CG LEU A 39 5.280 -11.259 -2.805 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.487 -9.817 -3.242 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.246 -11.942 -3.688 1.00 0.00 C ATOM 0 H LEU A 39 5.834 -13.562 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 39 8.379 -12.292 -1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.285 -11.509 -3.517 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.423 -13.013 -3.261 1.00 0.00 H new ATOM 0 HG LEU A 39 4.909 -11.258 -1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.535 -9.287 -3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.194 -9.331 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.881 -9.798 -4.258 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.311 -11.384 -3.651 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.609 -11.974 -4.715 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.077 -12.958 -3.331 1.00 0.00 H new ATOM 558 N VAL A 40 7.612 -9.836 -1.028 1.00 0.00 N ATOM 559 CA VAL A 40 7.471 -8.600 -0.268 1.00 0.00 C ATOM 560 C VAL A 40 7.090 -7.433 -1.173 1.00 0.00 C ATOM 561 O VAL A 40 7.876 -7.006 -2.019 1.00 0.00 O ATOM 562 CB VAL A 40 8.771 -8.246 0.480 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.557 -7.043 1.386 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.275 -9.440 1.277 1.00 0.00 C ATOM 0 H VAL A 40 8.141 -9.741 -1.895 1.00 0.00 H new ATOM 0 HA VAL A 40 6.675 -8.769 0.457 1.00 0.00 H new ATOM 0 HB VAL A 40 9.530 -7.986 -0.257 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.486 -6.809 1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.250 -6.186 0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.781 -7.271 2.116 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.194 -9.169 1.797 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.520 -9.737 2.005 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.473 -10.271 0.601 1.00 0.00 H new