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= -1.08 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -10.8! C(o=-16!,f=-16!) USER MOD Set 1.3: A 34 CYS SG : rot 158:sc= 1.05 USER MOD Set 1.4: A 37 CYS SG : rot -44:sc= -4.82! USER MOD Single : A 14 THR OG1 : rot -13:sc= 0.781 USER MOD Single : A 17 ASN : amide:sc= -0.152 K(o=-0.15,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.137 -9.384 -4.287 1.00 0.00 N ATOM 188 CA THR A 14 -3.828 -10.804 -4.163 1.00 0.00 C ATOM 189 C THR A 14 -2.572 -11.159 -4.952 1.00 0.00 C ATOM 190 O THR A 14 -2.235 -10.498 -5.935 1.00 0.00 O ATOM 191 CB THR A 14 -5.009 -11.652 -4.647 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.976 -10.845 -5.297 1.00 0.00 O ATOM 193 CG2 THR A 14 -5.708 -12.394 -3.529 1.00 0.00 C ATOM 0 HA THR A 14 -3.646 -11.019 -3.110 1.00 0.00 H new ATOM 0 HB THR A 14 -4.579 -12.381 -5.334 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.786 -9.900 -5.119 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.534 -12.975 -3.939 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.001 -13.064 -3.039 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.093 -11.678 -2.802 1.00 0.00 H new ATOM 201 N CYS A 15 -1.884 -12.208 -4.515 1.00 0.00 N ATOM 202 CA CYS A 15 -0.666 -12.659 -5.177 1.00 0.00 C ATOM 203 C CYS A 15 -0.936 -12.981 -6.648 1.00 0.00 C ATOM 204 O CYS A 15 -1.937 -13.618 -6.975 1.00 0.00 O ATOM 205 CB CYS A 15 -0.111 -13.892 -4.463 1.00 0.00 C ATOM 206 SG CYS A 15 1.442 -14.517 -5.148 1.00 0.00 S ATOM 0 H CYS A 15 -2.151 -12.764 -3.702 1.00 0.00 H new ATOM 0 HA CYS A 15 0.070 -11.857 -5.131 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.041 -13.650 -3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.857 -14.686 -4.502 1.00 0.00 H new ATOM 0 HG CYS A 15 1.672 -15.709 -4.684 1.00 0.00 H new ATOM 211 N PRO A 16 -0.050 -12.538 -7.559 1.00 0.00 N ATOM 212 CA PRO A 16 -0.209 -12.781 -8.998 1.00 0.00 C ATOM 213 C PRO A 16 -0.094 -14.258 -9.361 1.00 0.00 C ATOM 214 O PRO A 16 -0.679 -14.711 -10.346 1.00 0.00 O ATOM 215 CB PRO A 16 0.939 -11.987 -9.629 1.00 0.00 C ATOM 216 CG PRO A 16 1.950 -11.852 -8.544 1.00 0.00 C ATOM 217 CD PRO A 16 1.170 -11.764 -7.263 1.00 0.00 C ATOM 0 HA PRO A 16 -1.197 -12.480 -9.348 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.353 -12.508 -10.492 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.600 -11.011 -9.978 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.626 -12.707 -8.532 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.563 -10.963 -8.690 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.723 -12.188 -6.425 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.939 -10.731 -7.002 1.00 0.00 H new ATOM 225 N ASN A 17 0.663 -15.003 -8.565 1.00 0.00 N ATOM 226 CA ASN A 17 0.855 -16.429 -8.810 1.00 0.00 C ATOM 227 C ASN A 17 0.077 -17.281 -7.806 1.00 0.00 C ATOM 228 O ASN A 17 -0.035 -18.495 -7.971 1.00 0.00 O ATOM 229 CB ASN A 17 2.342 -16.782 -8.749 1.00 0.00 C ATOM 230 CG ASN A 17 2.697 -17.945 -9.655 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.033 -18.187 -10.663 1.00 0.00 O ATOM 232 ND2 ASN A 17 3.751 -18.670 -9.301 1.00 0.00 N ATOM 0 H ASN A 17 1.154 -14.645 -7.745 1.00 0.00 H new ATOM 0 HA ASN A 17 0.472 -16.647 -9.807 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.932 -15.910 -9.033 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.612 -17.029 -7.722 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.039 -19.464 -9.873 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.273 -18.433 -8.457 1.00 0.00 H new ATOM 239 N HIS A 18 -0.456 -16.643 -6.768 1.00 0.00 N ATOM 240 CA HIS A 18 -1.216 -17.354 -5.746 1.00 0.00 C ATOM 241 C HIS A 18 -2.594 -16.728 -5.553 1.00 0.00 C ATOM 242 O HIS A 18 -2.784 -15.884 -4.676 1.00 0.00 O ATOM 243 CB HIS A 18 -0.453 -17.355 -4.421 1.00 0.00 C ATOM 244 CG HIS A 18 0.754 -18.235 -4.430 1.00 0.00 C ATOM 245 ND1 HIS A 18 1.998 -17.763 -4.066 1.00 0.00 N ATOM 246 CD2 HIS A 18 0.847 -19.548 -4.743 1.00 0.00 C ATOM 247 CE1 HIS A 18 2.808 -18.808 -4.159 1.00 0.00 C ATOM 248 NE2 HIS A 18 2.157 -19.905 -4.569 1.00 0.00 N ATOM 0 H HIS A 18 -0.376 -15.638 -6.613 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.350 -18.382 -6.081 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.148 -16.335 -4.186 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.123 -17.679 -3.625 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.042 -20.191 -5.068 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.863 -18.779 -3.932 1.00 0.00 H new ATOM 0 HE2 HIS A 18 2.560 -20.829 -4.722 1.00 0.00 H new ATOM 256 N PRO A 19 -3.580 -17.137 -6.369 1.00 0.00 N ATOM 257 CA PRO A 19 -4.947 -16.615 -6.277 1.00 0.00 C ATOM 258 C PRO A 19 -5.657 -17.093 -5.014 1.00 0.00 C ATOM 259 O PRO A 19 -6.424 -16.351 -4.402 1.00 0.00 O ATOM 260 CB PRO A 19 -5.629 -17.182 -7.523 1.00 0.00 C ATOM 261 CG PRO A 19 -4.865 -18.418 -7.844 1.00 0.00 C ATOM 262 CD PRO A 19 -3.443 -18.143 -7.438 1.00 0.00 C ATOM 0 HA PRO A 19 -4.969 -15.526 -6.225 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.679 -17.404 -7.333 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.598 -16.472 -8.349 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.266 -19.276 -7.304 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.929 -18.652 -8.907 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.946 -19.045 -7.080 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.853 -17.764 -8.273 1.00 0.00 H new ATOM 270 N ASP A 20 -5.391 -18.338 -4.629 1.00 0.00 N ATOM 271 CA ASP A 20 -5.999 -18.916 -3.437 1.00 0.00 C ATOM 272 C ASP A 20 -5.163 -18.622 -2.191 1.00 0.00 C ATOM 273 O ASP A 20 -5.460 -19.117 -1.104 1.00 0.00 O ATOM 274 CB ASP A 20 -6.165 -20.428 -3.607 1.00 0.00 C ATOM 275 CG ASP A 20 -7.537 -20.804 -4.131 1.00 0.00 C ATOM 276 OD1 ASP A 20 -8.483 -20.878 -3.320 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.665 -21.024 -5.355 1.00 0.00 O ATOM 0 H ASP A 20 -4.758 -18.965 -5.126 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.980 -18.459 -3.306 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.403 -20.800 -4.292 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.998 -20.919 -2.648 1.00 0.00 H new ATOM 282 N ALA A 21 -4.120 -17.810 -2.352 1.00 0.00 N ATOM 283 CA ALA A 21 -3.249 -17.451 -1.241 1.00 0.00 C ATOM 284 C ALA A 21 -2.906 -15.967 -1.282 1.00 0.00 C ATOM 285 O ALA A 21 -1.856 -15.575 -1.792 1.00 0.00 O ATOM 286 CB ALA A 21 -1.982 -18.294 -1.268 1.00 0.00 C ATOM 0 H ALA A 21 -3.859 -17.389 -3.244 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.779 -17.651 -0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.341 -18.014 -0.432 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.245 -19.349 -1.187 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.451 -18.123 -2.205 1.00 0.00 H new ATOM 292 N ILE A 22 -3.802 -15.144 -0.748 1.00 0.00 N ATOM 293 CA ILE A 22 -3.600 -13.701 -0.729 1.00 0.00 C ATOM 294 C ILE A 22 -2.449 -13.319 0.195 1.00 0.00 C ATOM 295 O ILE A 22 -2.322 -13.849 1.299 1.00 0.00 O ATOM 296 CB ILE A 22 -4.877 -12.960 -0.283 1.00 0.00 C ATOM 297 CG1 ILE A 22 -4.674 -11.445 -0.371 1.00 0.00 C ATOM 298 CG2 ILE A 22 -5.267 -13.370 1.132 1.00 0.00 C ATOM 299 CD1 ILE A 22 -5.854 -10.712 -0.973 1.00 0.00 C ATOM 0 H ILE A 22 -4.676 -15.453 -0.322 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.355 -13.401 -1.748 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.690 -13.237 -0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.484 -11.053 0.628 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.786 -11.239 -0.968 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.170 -12.837 1.429 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.453 -14.444 1.162 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.457 -13.123 1.819 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.641 -9.643 -1.004 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.031 -11.077 -1.985 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.741 -10.887 -0.364 1.00 0.00 H new ATOM 311 N LEU A 23 -1.612 -12.393 -0.265 1.00 0.00 N ATOM 312 CA LEU A 23 -0.471 -11.937 0.522 1.00 0.00 C ATOM 313 C LEU A 23 -0.921 -11.437 1.892 1.00 0.00 C ATOM 314 O LEU A 23 -2.098 -11.531 2.241 1.00 0.00 O ATOM 315 CB LEU A 23 0.278 -10.832 -0.219 1.00 0.00 C ATOM 316 CG LEU A 23 -0.634 -9.834 -0.906 1.00 0.00 C ATOM 317 CD1 LEU A 23 -0.361 -8.420 -0.417 1.00 0.00 C ATOM 318 CD2 LEU A 23 -0.493 -9.922 -2.419 1.00 0.00 C ATOM 0 H LEU A 23 -1.702 -11.945 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 23 0.200 -12.783 0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.917 -10.301 0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.933 -11.285 -0.963 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.663 -10.086 -0.648 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.028 -7.724 -0.925 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.532 -8.367 0.658 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.674 -8.154 -0.633 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.157 -9.197 -2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.538 -9.707 -2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.758 -10.926 -2.751 1.00 0.00 H new ATOM 330 N VAL A 24 0.019 -10.908 2.665 1.00 0.00 N ATOM 331 CA VAL A 24 -0.286 -10.395 3.995 1.00 0.00 C ATOM 332 C VAL A 24 0.104 -8.926 4.115 1.00 0.00 C ATOM 333 O VAL A 24 0.906 -8.423 3.331 1.00 0.00 O ATOM 334 CB VAL A 24 0.442 -11.200 5.090 1.00 0.00 C ATOM 335 CG1 VAL A 24 -0.072 -10.814 6.469 1.00 0.00 C ATOM 336 CG2 VAL A 24 0.282 -12.695 4.851 1.00 0.00 C ATOM 0 H VAL A 24 0.999 -10.823 2.394 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.362 -10.498 4.137 1.00 0.00 H new ATOM 0 HB VAL A 24 1.504 -10.961 5.045 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.454 -11.393 7.228 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.102 -9.751 6.638 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.140 -11.021 6.530 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.803 -13.246 5.634 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.776 -12.955 4.867 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.705 -12.956 3.881 1.00 0.00 H new ATOM 464 N ILE A 33 3.648 -9.560 2.660 1.00 0.00 N ATOM 465 CA ILE A 33 4.363 -10.806 2.402 1.00 0.00 C ATOM 466 C ILE A 33 3.391 -11.951 2.112 1.00 0.00 C ATOM 467 O ILE A 33 2.411 -12.136 2.832 1.00 0.00 O ATOM 468 CB ILE A 33 5.266 -11.181 3.601 1.00 0.00 C ATOM 469 CG1 ILE A 33 6.300 -12.237 3.199 1.00 0.00 C ATOM 470 CG2 ILE A 33 4.430 -11.666 4.779 1.00 0.00 C ATOM 471 CD1 ILE A 33 5.704 -13.594 2.889 1.00 0.00 C ATOM 0 HA ILE A 33 4.988 -10.648 1.523 1.00 0.00 H new ATOM 0 HB ILE A 33 5.802 -10.284 3.911 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.845 -11.882 2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.026 -12.346 4.005 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.087 -11.924 5.610 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.746 -10.876 5.089 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.859 -12.545 4.482 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.499 -14.286 2.613 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.183 -13.972 3.769 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.000 -13.502 2.062 1.00 0.00 H new ATOM 483 N CYS A 34 3.671 -12.724 1.062 1.00 0.00 N ATOM 484 CA CYS A 34 2.816 -13.849 0.701 1.00 0.00 C ATOM 485 C CYS A 34 3.243 -15.105 1.458 1.00 0.00 C ATOM 486 O CYS A 34 4.398 -15.521 1.379 1.00 0.00 O ATOM 487 CB CYS A 34 2.877 -14.092 -0.807 1.00 0.00 C ATOM 488 SG CYS A 34 1.754 -15.374 -1.422 1.00 0.00 S ATOM 0 H CYS A 34 4.478 -12.591 0.452 1.00 0.00 H new ATOM 0 HA CYS A 34 1.789 -13.611 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.652 -13.157 -1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.898 -14.365 -1.075 1.00 0.00 H new ATOM 0 HG CYS A 34 1.537 -15.189 -2.690 1.00 0.00 H new ATOM 493 N PRO A 35 2.319 -15.726 2.211 1.00 0.00 N ATOM 494 CA PRO A 35 2.619 -16.933 2.989 1.00 0.00 C ATOM 495 C PRO A 35 2.891 -18.153 2.114 1.00 0.00 C ATOM 496 O PRO A 35 3.241 -19.220 2.618 1.00 0.00 O ATOM 497 CB PRO A 35 1.352 -17.147 3.821 1.00 0.00 C ATOM 498 CG PRO A 35 0.270 -16.478 3.046 1.00 0.00 C ATOM 499 CD PRO A 35 0.915 -15.299 2.374 1.00 0.00 C ATOM 0 HA PRO A 35 3.524 -16.809 3.583 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.143 -18.208 3.957 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.453 -16.712 4.815 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.163 -17.158 2.312 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.540 -16.159 3.702 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.448 -15.078 1.414 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.837 -14.397 2.982 1.00 0.00 H new ATOM 507 N GLU A 36 2.725 -18.000 0.803 1.00 0.00 N ATOM 508 CA GLU A 36 2.952 -19.100 -0.122 1.00 0.00 C ATOM 509 C GLU A 36 4.319 -18.986 -0.801 1.00 0.00 C ATOM 510 O GLU A 36 5.226 -19.763 -0.503 1.00 0.00 O ATOM 511 CB GLU A 36 1.836 -19.144 -1.164 1.00 0.00 C ATOM 512 CG GLU A 36 1.690 -20.495 -1.842 1.00 0.00 C ATOM 513 CD GLU A 36 1.526 -21.631 -0.852 1.00 0.00 C ATOM 514 OE1 GLU A 36 1.121 -21.361 0.298 1.00 0.00 O ATOM 515 OE2 GLU A 36 1.806 -22.789 -1.225 1.00 0.00 O ATOM 0 H GLU A 36 2.435 -17.128 0.361 1.00 0.00 H new ATOM 0 HA GLU A 36 2.944 -20.030 0.447 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.892 -18.884 -0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.028 -18.385 -1.922 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.827 -20.471 -2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.567 -20.682 -2.462 1.00 0.00 H new ATOM 522 N CYS A 37 4.474 -18.017 -1.706 1.00 0.00 N ATOM 523 CA CYS A 37 5.749 -17.834 -2.398 1.00 0.00 C ATOM 524 C CYS A 37 6.756 -17.121 -1.504 1.00 0.00 C ATOM 525 O CYS A 37 7.966 -17.288 -1.662 1.00 0.00 O ATOM 526 CB CYS A 37 5.583 -17.034 -3.698 1.00 0.00 C ATOM 527 SG CYS A 37 4.708 -15.468 -3.520 1.00 0.00 S ATOM 0 H CYS A 37 3.744 -17.357 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 37 6.117 -18.830 -2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.571 -16.836 -4.114 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.050 -17.651 -4.421 1.00 0.00 H new ATOM 0 HG CYS A 37 3.659 -15.640 -2.772 1.00 0.00 H new ATOM 532 N GLY A 38 6.252 -16.316 -0.576 1.00 0.00 N ATOM 533 CA GLY A 38 7.130 -15.581 0.312 1.00 0.00 C ATOM 534 C GLY A 38 7.692 -14.345 -0.360 1.00 0.00 C ATOM 535 O GLY A 38 8.893 -14.083 -0.292 1.00 0.00 O ATOM 0 H GLY A 38 5.256 -16.160 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.583 -15.292 1.209 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.948 -16.226 0.632 1.00 0.00 H new ATOM 539 N LEU A 39 6.819 -13.590 -1.018 1.00 0.00 N ATOM 540 CA LEU A 39 7.232 -12.378 -1.717 1.00 0.00 C ATOM 541 C LEU A 39 7.022 -11.149 -0.841 1.00 0.00 C ATOM 542 O LEU A 39 6.505 -11.253 0.268 1.00 0.00 O ATOM 543 CB LEU A 39 6.459 -12.234 -3.035 1.00 0.00 C ATOM 544 CG LEU A 39 5.073 -11.590 -2.918 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.120 -10.139 -3.372 1.00 0.00 C ATOM 546 CD2 LEU A 39 4.051 -12.371 -3.731 1.00 0.00 C ATOM 0 H LEU A 39 5.822 -13.795 -1.082 1.00 0.00 H new ATOM 0 HA LEU A 39 8.296 -12.458 -1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.059 -11.641 -3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.345 -13.223 -3.479 1.00 0.00 H new ATOM 0 HG LEU A 39 4.770 -11.614 -1.871 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.128 -9.697 -3.282 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.821 -9.585 -2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.445 -10.093 -4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.073 -11.899 -3.636 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.350 -12.379 -4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.997 -13.395 -3.361 1.00 0.00 H new ATOM 558 N VAL A 40 7.430 -9.990 -1.344 1.00 0.00 N ATOM 559 CA VAL A 40 7.285 -8.745 -0.600 1.00 0.00 C ATOM 560 C VAL A 40 6.696 -7.643 -1.474 1.00 0.00 C ATOM 561 O VAL A 40 7.342 -7.164 -2.405 1.00 0.00 O ATOM 562 CB VAL A 40 8.637 -8.267 -0.036 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.436 -7.088 0.904 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.353 -9.407 0.673 1.00 0.00 C ATOM 0 H VAL A 40 7.863 -9.886 -2.262 1.00 0.00 H new ATOM 0 HA VAL A 40 6.605 -8.951 0.226 1.00 0.00 H new ATOM 0 HB VAL A 40 9.261 -7.938 -0.867 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.401 -6.764 1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.969 -6.266 0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.794 -7.388 1.732 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.306 -9.051 1.065 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.735 -9.769 1.495 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.531 -10.219 -0.032 1.00 0.00 H new