USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=6 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 120:sc= -1.66 USER MOD Set 1.2: A 18 HIS :FLIP no HE2:sc= -10.2! C(o=-15!,f=-15!) USER MOD Set 1.3: A 34 CYS SG : rot 161:sc= 1.03 USER MOD Set 1.4: A 37 CYS SG : rot -45:sc= -3.8! USER MOD Single : A 14 THR OG1 : rot -20:sc= 0.238 USER MOD Single : A 17 ASN :FLIP amide:sc= 0 F(o=-0.54,f=0) USER MOD ----------------------------------------------------------------- ATOM 187 N THR A 14 -4.804 -10.245 -3.245 1.00 0.00 N ATOM 188 CA THR A 14 -4.366 -11.590 -3.600 1.00 0.00 C ATOM 189 C THR A 14 -2.946 -11.578 -4.155 1.00 0.00 C ATOM 190 O THR A 14 -2.305 -10.530 -4.229 1.00 0.00 O ATOM 191 CB THR A 14 -5.320 -12.202 -4.626 1.00 0.00 C ATOM 192 OG1 THR A 14 -5.584 -11.285 -5.673 1.00 0.00 O ATOM 193 CG2 THR A 14 -6.651 -12.617 -4.034 1.00 0.00 C ATOM 0 HA THR A 14 -4.374 -12.196 -2.694 1.00 0.00 H new ATOM 0 HB THR A 14 -4.812 -13.092 -4.998 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.379 -10.376 -5.371 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.280 -13.043 -4.816 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.486 -13.361 -3.255 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.146 -11.746 -3.605 1.00 0.00 H new ATOM 201 N CYS A 15 -2.462 -12.753 -4.544 1.00 0.00 N ATOM 202 CA CYS A 15 -1.119 -12.888 -5.094 1.00 0.00 C ATOM 203 C CYS A 15 -1.181 -13.144 -6.601 1.00 0.00 C ATOM 204 O CYS A 15 -2.043 -13.884 -7.077 1.00 0.00 O ATOM 205 CB CYS A 15 -0.380 -14.029 -4.387 1.00 0.00 C ATOM 206 SG CYS A 15 1.193 -14.502 -5.150 1.00 0.00 S ATOM 0 H CYS A 15 -2.983 -13.628 -4.488 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.575 -11.958 -4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.193 -13.737 -3.354 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.031 -14.903 -4.359 1.00 0.00 H new ATOM 0 HG CYS A 15 2.158 -14.336 -4.294 1.00 0.00 H new ATOM 211 N PRO A 16 -0.270 -12.529 -7.377 1.00 0.00 N ATOM 212 CA PRO A 16 -0.235 -12.692 -8.837 1.00 0.00 C ATOM 213 C PRO A 16 -0.124 -14.151 -9.266 1.00 0.00 C ATOM 214 O PRO A 16 -0.770 -14.578 -10.222 1.00 0.00 O ATOM 215 CB PRO A 16 1.017 -11.919 -9.258 1.00 0.00 C ATOM 216 CG PRO A 16 1.256 -10.945 -8.156 1.00 0.00 C ATOM 217 CD PRO A 16 0.790 -11.623 -6.899 1.00 0.00 C ATOM 0 HA PRO A 16 -1.153 -12.331 -9.300 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.869 -12.587 -9.386 1.00 0.00 H new ATOM 0 HB3 PRO A 16 0.865 -11.409 -10.209 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.312 -10.682 -8.089 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.707 -10.019 -8.327 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.598 -12.170 -6.413 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.409 -10.906 -6.172 1.00 0.00 H new ATOM 225 N ASN A 17 0.709 -14.906 -8.562 1.00 0.00 N ATOM 226 CA ASN A 17 0.916 -16.316 -8.878 1.00 0.00 C ATOM 227 C ASN A 17 0.160 -17.233 -7.915 1.00 0.00 C ATOM 228 O ASN A 17 0.168 -18.452 -8.080 1.00 0.00 O ATOM 229 CB ASN A 17 2.408 -16.648 -8.846 1.00 0.00 C ATOM 230 CG ASN A 17 3.173 -15.977 -9.970 1.00 0.00 C ATOM 231 OD1 ASN A 17 3.368 -14.668 -9.854 1.00 0.00 O flip ATOM 232 ND2 ASN A 17 3.585 -16.627 -10.931 1.00 0.00 N flip ATOM 0 H ASN A 17 1.253 -14.567 -7.768 1.00 0.00 H new ATOM 0 HA ASN A 17 0.523 -16.489 -9.880 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.826 -16.337 -7.889 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.539 -17.728 -8.915 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.412 -17.631 -10.979 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.099 -16.161 -11.679 1.00 0.00 H new ATOM 239 N HIS A 18 -0.493 -16.648 -6.914 1.00 0.00 N ATOM 240 CA HIS A 18 -1.247 -17.430 -5.941 1.00 0.00 C ATOM 241 C HIS A 18 -2.644 -16.850 -5.734 1.00 0.00 C ATOM 242 O HIS A 18 -2.865 -16.055 -4.820 1.00 0.00 O ATOM 243 CB HIS A 18 -0.503 -17.485 -4.606 1.00 0.00 C ATOM 244 CG HIS A 18 0.748 -18.303 -4.650 1.00 0.00 C ATOM 245 ND1 HIS A 18 0.907 -19.597 -5.014 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 1.966 -17.784 -4.265 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 2.234 -19.893 -4.849 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 2.829 -18.781 -4.395 1.00 0.00 N flip ATOM 0 H HIS A 18 -0.515 -15.640 -6.757 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.349 -18.442 -6.333 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.253 -16.470 -4.297 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.168 -17.894 -3.846 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.179 -20.229 -5.347 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.173 -16.779 -3.929 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.710 -20.842 -5.047 1.00 0.00 H new ATOM 256 N PRO A 19 -3.611 -17.244 -6.580 1.00 0.00 N ATOM 257 CA PRO A 19 -4.992 -16.761 -6.480 1.00 0.00 C ATOM 258 C PRO A 19 -5.665 -17.210 -5.188 1.00 0.00 C ATOM 259 O PRO A 19 -6.581 -16.554 -4.692 1.00 0.00 O ATOM 260 CB PRO A 19 -5.686 -17.387 -7.693 1.00 0.00 C ATOM 261 CG PRO A 19 -4.847 -18.564 -8.052 1.00 0.00 C ATOM 262 CD PRO A 19 -3.437 -18.192 -7.695 1.00 0.00 C ATOM 0 HA PRO A 19 -5.042 -15.672 -6.467 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.706 -17.688 -7.453 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.749 -16.680 -8.520 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -5.166 -19.452 -7.506 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.933 -18.795 -9.114 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.854 -19.063 -7.396 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.916 -17.734 -8.536 1.00 0.00 H new ATOM 270 N ASP A 20 -5.203 -18.333 -4.645 1.00 0.00 N ATOM 271 CA ASP A 20 -5.759 -18.870 -3.409 1.00 0.00 C ATOM 272 C ASP A 20 -5.118 -18.204 -2.195 1.00 0.00 C ATOM 273 O ASP A 20 -5.799 -17.874 -1.224 1.00 0.00 O ATOM 274 CB ASP A 20 -5.554 -20.386 -3.348 1.00 0.00 C ATOM 275 CG ASP A 20 -6.862 -21.150 -3.423 1.00 0.00 C ATOM 276 OD1 ASP A 20 -7.500 -21.339 -2.367 1.00 0.00 O ATOM 277 OD2 ASP A 20 -7.246 -21.559 -4.539 1.00 0.00 O ATOM 0 H ASP A 20 -4.445 -18.888 -5.042 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.828 -18.658 -3.395 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.908 -20.696 -4.169 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.039 -20.643 -2.423 1.00 0.00 H new ATOM 282 N ALA A 21 -3.804 -18.006 -2.259 1.00 0.00 N ATOM 283 CA ALA A 21 -3.073 -17.378 -1.166 1.00 0.00 C ATOM 284 C ALA A 21 -3.501 -15.926 -0.989 1.00 0.00 C ATOM 285 O ALA A 21 -4.243 -15.384 -1.809 1.00 0.00 O ATOM 286 CB ALA A 21 -1.574 -17.462 -1.417 1.00 0.00 C ATOM 0 H ALA A 21 -3.226 -18.272 -3.056 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.306 -17.915 -0.246 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.040 -16.989 -0.593 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.275 -18.508 -1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.332 -16.949 -2.348 1.00 0.00 H new ATOM 292 N ILE A 22 -3.035 -15.301 0.087 1.00 0.00 N ATOM 293 CA ILE A 22 -3.377 -13.912 0.369 1.00 0.00 C ATOM 294 C ILE A 22 -2.154 -13.121 0.822 1.00 0.00 C ATOM 295 O ILE A 22 -1.657 -13.308 1.933 1.00 0.00 O ATOM 296 CB ILE A 22 -4.467 -13.811 1.454 1.00 0.00 C ATOM 297 CG1 ILE A 22 -5.641 -14.736 1.120 1.00 0.00 C ATOM 298 CG2 ILE A 22 -4.940 -12.373 1.597 1.00 0.00 C ATOM 299 CD1 ILE A 22 -5.703 -15.972 1.992 1.00 0.00 C ATOM 0 H ILE A 22 -2.421 -15.733 0.777 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.756 -13.488 -0.561 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.041 -14.129 2.406 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.573 -14.180 1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.568 -15.041 0.076 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.710 -12.318 2.367 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.099 -11.740 1.879 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.351 -12.029 0.648 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.559 -16.581 1.700 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.787 -16.550 1.869 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.808 -15.676 3.036 1.00 0.00 H new ATOM 311 N LEU A 23 -1.677 -12.230 -0.042 1.00 0.00 N ATOM 312 CA LEU A 23 -0.517 -11.403 0.273 1.00 0.00 C ATOM 313 C LEU A 23 -0.774 -10.578 1.531 1.00 0.00 C ATOM 314 O LEU A 23 -1.416 -9.530 1.475 1.00 0.00 O ATOM 315 CB LEU A 23 -0.195 -10.475 -0.903 1.00 0.00 C ATOM 316 CG LEU A 23 1.142 -10.749 -1.597 1.00 0.00 C ATOM 317 CD1 LEU A 23 0.922 -11.467 -2.922 1.00 0.00 C ATOM 318 CD2 LEU A 23 1.910 -9.453 -1.812 1.00 0.00 C ATOM 0 H LEU A 23 -2.076 -12.062 -0.966 1.00 0.00 H new ATOM 0 HA LEU A 23 0.335 -12.058 0.453 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.993 -10.557 -1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.197 -9.446 -0.545 1.00 0.00 H new ATOM 0 HG LEU A 23 1.736 -11.396 -0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.884 -11.652 -3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.417 -12.416 -2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.307 -10.847 -3.574 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.857 -9.669 -2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.321 -8.780 -2.435 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.103 -8.980 -0.849 1.00 0.00 H new ATOM 330 N VAL A 24 -0.270 -11.058 2.666 1.00 0.00 N ATOM 331 CA VAL A 24 -0.448 -10.364 3.939 1.00 0.00 C ATOM 332 C VAL A 24 -0.145 -8.874 3.802 1.00 0.00 C ATOM 333 O VAL A 24 0.508 -8.452 2.849 1.00 0.00 O ATOM 334 CB VAL A 24 0.457 -10.962 5.036 1.00 0.00 C ATOM 335 CG1 VAL A 24 0.112 -10.377 6.396 1.00 0.00 C ATOM 336 CG2 VAL A 24 0.341 -12.480 5.056 1.00 0.00 C ATOM 0 H VAL A 24 0.265 -11.924 2.730 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.491 -10.494 4.227 1.00 0.00 H new ATOM 0 HB VAL A 24 1.490 -10.701 4.808 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.762 -10.812 7.155 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.253 -9.296 6.374 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.927 -10.602 6.636 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.986 -12.884 5.836 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.692 -12.763 5.257 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.646 -12.881 4.089 1.00 0.00 H new ATOM 464 N ILE A 33 3.344 -9.593 2.388 1.00 0.00 N ATOM 465 CA ILE A 33 4.100 -10.828 2.224 1.00 0.00 C ATOM 466 C ILE A 33 3.174 -12.011 1.962 1.00 0.00 C ATOM 467 O ILE A 33 2.172 -12.189 2.653 1.00 0.00 O ATOM 468 CB ILE A 33 4.967 -11.122 3.467 1.00 0.00 C ATOM 469 CG1 ILE A 33 5.850 -12.358 3.230 1.00 0.00 C ATOM 470 CG2 ILE A 33 4.089 -11.296 4.701 1.00 0.00 C ATOM 471 CD1 ILE A 33 5.215 -13.672 3.645 1.00 0.00 C ATOM 0 HA ILE A 33 4.752 -10.691 1.362 1.00 0.00 H new ATOM 0 HB ILE A 33 5.625 -10.271 3.642 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.104 -12.410 2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.785 -12.232 3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.717 -11.503 5.568 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.520 -10.383 4.874 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.402 -12.127 4.544 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.906 -14.490 3.443 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.986 -13.645 4.710 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.295 -13.826 3.080 1.00 0.00 H new ATOM 483 N CYS A 34 3.513 -12.817 0.960 1.00 0.00 N ATOM 484 CA CYS A 34 2.704 -13.982 0.612 1.00 0.00 C ATOM 485 C CYS A 34 3.269 -15.241 1.270 1.00 0.00 C ATOM 486 O CYS A 34 4.407 -15.627 1.007 1.00 0.00 O ATOM 487 CB CYS A 34 2.664 -14.147 -0.907 1.00 0.00 C ATOM 488 SG CYS A 34 1.680 -15.545 -1.503 1.00 0.00 S ATOM 0 H CYS A 34 4.339 -12.686 0.376 1.00 0.00 H new ATOM 0 HA CYS A 34 1.689 -13.831 0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.268 -13.231 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.685 -14.260 -1.272 1.00 0.00 H new ATOM 0 HG CYS A 34 1.383 -15.364 -2.756 1.00 0.00 H new ATOM 493 N PRO A 35 2.484 -15.900 2.143 1.00 0.00 N ATOM 494 CA PRO A 35 2.925 -17.116 2.838 1.00 0.00 C ATOM 495 C PRO A 35 3.233 -18.268 1.884 1.00 0.00 C ATOM 496 O PRO A 35 3.816 -19.274 2.286 1.00 0.00 O ATOM 497 CB PRO A 35 1.736 -17.474 3.738 1.00 0.00 C ATOM 498 CG PRO A 35 0.567 -16.773 3.136 1.00 0.00 C ATOM 499 CD PRO A 35 1.113 -15.516 2.524 1.00 0.00 C ATOM 0 HA PRO A 35 3.854 -16.946 3.382 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.576 -18.552 3.769 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.906 -17.147 4.764 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.083 -17.396 2.384 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.184 -16.545 3.892 1.00 0.00 H new ATOM 0 HD2 PRO A 35 0.528 -15.201 1.660 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.108 -14.687 3.232 1.00 0.00 H new ATOM 507 N GLU A 36 2.836 -18.122 0.623 1.00 0.00 N ATOM 508 CA GLU A 36 3.072 -19.161 -0.371 1.00 0.00 C ATOM 509 C GLU A 36 4.416 -18.964 -1.078 1.00 0.00 C ATOM 510 O GLU A 36 5.374 -19.683 -0.798 1.00 0.00 O ATOM 511 CB GLU A 36 1.928 -19.190 -1.382 1.00 0.00 C ATOM 512 CG GLU A 36 1.799 -20.515 -2.114 1.00 0.00 C ATOM 513 CD GLU A 36 1.660 -21.691 -1.168 1.00 0.00 C ATOM 514 OE1 GLU A 36 0.559 -21.877 -0.607 1.00 0.00 O ATOM 515 OE2 GLU A 36 2.652 -22.429 -0.987 1.00 0.00 O ATOM 0 H GLU A 36 2.352 -17.298 0.268 1.00 0.00 H new ATOM 0 HA GLU A 36 3.111 -20.121 0.144 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.992 -18.977 -0.866 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.078 -18.394 -2.112 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.932 -20.479 -2.773 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.674 -20.663 -2.747 1.00 0.00 H new ATOM 522 N CYS A 37 4.492 -17.991 -1.990 1.00 0.00 N ATOM 523 CA CYS A 37 5.740 -17.734 -2.708 1.00 0.00 C ATOM 524 C CYS A 37 6.750 -17.032 -1.807 1.00 0.00 C ATOM 525 O CYS A 37 7.957 -17.111 -2.036 1.00 0.00 O ATOM 526 CB CYS A 37 5.507 -16.888 -3.968 1.00 0.00 C ATOM 527 SG CYS A 37 4.561 -15.375 -3.704 1.00 0.00 S ATOM 0 H CYS A 37 3.717 -17.378 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 37 6.137 -18.703 -3.011 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.475 -16.624 -4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.989 -17.499 -4.707 1.00 0.00 H new ATOM 0 HG CYS A 37 3.535 -15.631 -2.947 1.00 0.00 H new ATOM 532 N GLY A 38 6.251 -16.342 -0.787 1.00 0.00 N ATOM 533 CA GLY A 38 7.130 -15.635 0.123 1.00 0.00 C ATOM 534 C GLY A 38 7.675 -14.360 -0.486 1.00 0.00 C ATOM 535 O GLY A 38 8.869 -14.077 -0.383 1.00 0.00 O ATOM 0 H GLY A 38 5.257 -16.260 -0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.588 -15.396 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.959 -16.285 0.404 1.00 0.00 H new ATOM 539 N LEU A 39 6.800 -13.586 -1.121 1.00 0.00 N ATOM 540 CA LEU A 39 7.207 -12.334 -1.745 1.00 0.00 C ATOM 541 C LEU A 39 6.998 -11.169 -0.787 1.00 0.00 C ATOM 542 O LEU A 39 6.382 -11.326 0.266 1.00 0.00 O ATOM 543 CB LEU A 39 6.432 -12.106 -3.050 1.00 0.00 C ATOM 544 CG LEU A 39 5.058 -11.443 -2.898 1.00 0.00 C ATOM 545 CD1 LEU A 39 5.091 -10.017 -3.427 1.00 0.00 C ATOM 546 CD2 LEU A 39 3.989 -12.253 -3.618 1.00 0.00 C ATOM 0 H LEU A 39 5.808 -13.804 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 39 8.269 -12.397 -1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.042 -11.490 -3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.298 -13.068 -3.545 1.00 0.00 H new ATOM 0 HG LEU A 39 4.809 -11.412 -1.837 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.107 -9.563 -3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.826 -9.438 -2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.364 -10.027 -4.482 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.021 -11.766 -3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.234 -12.318 -4.678 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.945 -13.256 -3.194 1.00 0.00 H new ATOM 558 N VAL A 40 7.516 -10.004 -1.159 1.00 0.00 N ATOM 559 CA VAL A 40 7.386 -8.812 -0.332 1.00 0.00 C ATOM 560 C VAL A 40 7.110 -7.578 -1.183 1.00 0.00 C ATOM 561 O VAL A 40 7.966 -7.136 -1.950 1.00 0.00 O ATOM 562 CB VAL A 40 8.654 -8.568 0.506 1.00 0.00 C ATOM 563 CG1 VAL A 40 8.425 -7.447 1.508 1.00 0.00 C ATOM 564 CG2 VAL A 40 9.082 -9.845 1.214 1.00 0.00 C ATOM 0 H VAL A 40 8.030 -9.860 -2.028 1.00 0.00 H new ATOM 0 HA VAL A 40 6.543 -8.984 0.338 1.00 0.00 H new ATOM 0 HB VAL A 40 9.457 -8.266 -0.166 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.332 -7.289 2.091 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.171 -6.530 0.976 1.00 0.00 H new ATOM 0 HG13 VAL A 40 7.607 -7.717 2.176 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.980 -9.652 1.801 1.00 0.00 H new ATOM 0 HG22 VAL A 40 8.282 -10.181 1.874 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.291 -10.618 0.475 1.00 0.00 H new