USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 154 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 -139:sc= -1.73 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -5.94! C(o=-17!,f=-19!) USER MOD Set 1.3: A 34 CYS SG : rot 173:sc= -3.1! USER MOD Set 1.4: A 37 CYS SG : rot -83:sc= -6.13! USER MOD Single : A 17 ASN : amide:sc= -0.182 X(o=-0.18,f=-0.61) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.980 -11.782 -2.827 1.00 0.00 N ATOM 199 CA CYS A 15 -5.323 -12.509 -3.904 1.00 0.00 C ATOM 200 C CYS A 15 -6.349 -13.163 -4.825 1.00 0.00 C ATOM 201 O CYS A 15 -7.318 -13.761 -4.357 1.00 0.00 O ATOM 202 CB CYS A 15 -4.409 -13.577 -3.311 1.00 0.00 C ATOM 203 SG CYS A 15 -3.348 -14.408 -4.515 1.00 0.00 S ATOM 0 HA CYS A 15 -4.735 -11.804 -4.492 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.781 -13.117 -2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.023 -14.325 -2.809 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.300 -15.679 -4.247 1.00 0.00 H new ATOM 209 N PRO A 16 -6.150 -13.072 -6.152 1.00 0.00 N ATOM 210 CA PRO A 16 -7.067 -13.674 -7.124 1.00 0.00 C ATOM 211 C PRO A 16 -7.130 -15.191 -6.986 1.00 0.00 C ATOM 212 O PRO A 16 -8.097 -15.824 -7.410 1.00 0.00 O ATOM 213 CB PRO A 16 -6.469 -13.283 -8.481 1.00 0.00 C ATOM 214 CG PRO A 16 -5.041 -12.973 -8.194 1.00 0.00 C ATOM 215 CD PRO A 16 -5.021 -12.391 -6.812 1.00 0.00 C ATOM 0 HA PRO A 16 -8.091 -13.328 -6.986 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.560 -14.095 -9.202 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.983 -12.421 -8.906 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.427 -13.872 -8.249 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.640 -12.268 -8.922 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.077 -12.589 -6.304 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.155 -11.309 -6.827 1.00 0.00 H new ATOM 223 N ASN A 17 -6.093 -15.770 -6.388 1.00 0.00 N ATOM 224 CA ASN A 17 -6.028 -17.213 -6.192 1.00 0.00 C ATOM 225 C ASN A 17 -6.032 -17.570 -4.709 1.00 0.00 C ATOM 226 O ASN A 17 -6.214 -18.732 -4.348 1.00 0.00 O ATOM 227 CB ASN A 17 -4.773 -17.781 -6.861 1.00 0.00 C ATOM 228 CG ASN A 17 -5.096 -18.592 -8.100 1.00 0.00 C ATOM 229 OD1 ASN A 17 -6.084 -19.326 -8.134 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.262 -18.464 -9.125 1.00 0.00 N ATOM 0 H ASN A 17 -5.285 -15.260 -6.030 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.913 -17.654 -6.651 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.106 -16.962 -7.130 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.237 -18.408 -6.149 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.428 -18.986 -9.986 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.456 -17.844 -9.052 1.00 0.00 H new ATOM 237 N HIS A 18 -5.837 -16.572 -3.848 1.00 0.00 N ATOM 238 CA HIS A 18 -5.827 -16.813 -2.413 1.00 0.00 C ATOM 239 C HIS A 18 -6.831 -15.922 -1.691 1.00 0.00 C ATOM 240 O HIS A 18 -6.482 -14.852 -1.194 1.00 0.00 O ATOM 241 CB HIS A 18 -4.426 -16.621 -1.836 1.00 0.00 C ATOM 242 CG HIS A 18 -3.462 -17.689 -2.242 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.239 -17.418 -2.816 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.537 -19.037 -2.144 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.603 -18.550 -3.052 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.369 -19.548 -2.655 1.00 0.00 N ATOM 0 H HIS A 18 -5.686 -15.600 -4.119 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.125 -17.849 -2.254 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -4.040 -15.653 -2.156 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.490 -16.595 -0.748 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.362 -19.605 -1.739 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.622 -18.643 -3.495 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.132 -20.538 -2.717 1.00 0.00 H new ATOM 255 N PRO A 19 -8.095 -16.377 -1.597 1.00 0.00 N ATOM 256 CA PRO A 19 -9.162 -15.647 -0.903 1.00 0.00 C ATOM 257 C PRO A 19 -9.010 -15.772 0.602 1.00 0.00 C ATOM 258 O PRO A 19 -9.987 -15.888 1.340 1.00 0.00 O ATOM 259 CB PRO A 19 -10.421 -16.369 -1.361 1.00 0.00 C ATOM 260 CG PRO A 19 -9.964 -17.770 -1.551 1.00 0.00 C ATOM 261 CD PRO A 19 -8.581 -17.662 -2.135 1.00 0.00 C ATOM 0 HA PRO A 19 -9.162 -14.580 -1.123 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -11.215 -16.303 -0.618 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.813 -15.945 -2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.950 -18.311 -0.605 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.632 -18.314 -2.219 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.947 -18.494 -1.828 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.602 -17.662 -3.225 1.00 0.00 H new ATOM 269 N ASP A 20 -7.766 -15.737 1.037 1.00 0.00 N ATOM 270 CA ASP A 20 -7.426 -15.836 2.437 1.00 0.00 C ATOM 271 C ASP A 20 -6.134 -15.071 2.682 1.00 0.00 C ATOM 272 O ASP A 20 -6.012 -14.322 3.651 1.00 0.00 O ATOM 273 CB ASP A 20 -7.268 -17.301 2.852 1.00 0.00 C ATOM 274 CG ASP A 20 -8.274 -17.712 3.911 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.382 -17.137 3.932 1.00 0.00 O ATOM 276 OD2 ASP A 20 -7.952 -18.609 4.719 1.00 0.00 O ATOM 0 H ASP A 20 -6.959 -15.638 0.422 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.227 -15.405 3.037 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.385 -17.939 1.976 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.259 -17.462 3.231 1.00 0.00 H new ATOM 281 N ALA A 21 -5.182 -15.250 1.770 1.00 0.00 N ATOM 282 CA ALA A 21 -3.906 -14.561 1.857 1.00 0.00 C ATOM 283 C ALA A 21 -4.058 -13.126 1.372 1.00 0.00 C ATOM 284 O ALA A 21 -3.868 -12.829 0.190 1.00 0.00 O ATOM 285 CB ALA A 21 -2.841 -15.289 1.060 1.00 0.00 C ATOM 0 H ALA A 21 -5.274 -15.867 0.963 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.588 -14.547 2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.895 -14.753 1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.720 -16.299 1.452 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.141 -15.339 0.013 1.00 0.00 H new ATOM 291 N ILE A 22 -4.458 -12.273 2.304 1.00 0.00 N ATOM 292 CA ILE A 22 -4.700 -10.862 2.025 1.00 0.00 C ATOM 293 C ILE A 22 -3.409 -10.096 1.745 1.00 0.00 C ATOM 294 O ILE A 22 -2.929 -9.348 2.595 1.00 0.00 O ATOM 295 CB ILE A 22 -5.450 -10.175 3.184 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.520 -11.105 3.764 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.074 -8.875 2.702 1.00 0.00 C ATOM 298 CD1 ILE A 22 -6.172 -11.645 5.134 1.00 0.00 C ATOM 0 H ILE A 22 -4.624 -12.538 3.275 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.320 -10.838 1.129 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.736 -9.948 3.976 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.465 -10.565 3.824 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.673 -11.941 3.081 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.602 -8.397 3.527 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.292 -8.209 2.337 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.777 -9.086 1.896 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.974 -12.296 5.483 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.243 -12.213 5.076 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.048 -10.816 5.831 1.00 0.00 H new ATOM 310 N LEU A 23 -2.862 -10.298 0.536 1.00 0.00 N ATOM 311 CA LEU A 23 -1.623 -9.630 0.108 1.00 0.00 C ATOM 312 C LEU A 23 -1.288 -8.471 1.035 1.00 0.00 C ATOM 313 O LEU A 23 -2.026 -7.496 1.118 1.00 0.00 O ATOM 314 CB LEU A 23 -1.748 -9.112 -1.329 1.00 0.00 C ATOM 315 CG LEU A 23 -1.280 -10.077 -2.419 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.474 -10.800 -3.027 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.485 -9.328 -3.486 1.00 0.00 C ATOM 0 H LEU A 23 -3.261 -10.922 -0.166 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.821 -10.366 0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.791 -8.859 -1.516 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.175 -8.189 -1.415 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.622 -10.824 -1.974 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.129 -11.484 -3.802 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.993 -11.363 -2.251 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.157 -10.071 -3.464 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.159 -10.028 -4.255 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.114 -8.561 -3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.386 -8.859 -3.029 1.00 0.00 H new ATOM 329 N VAL A 24 -0.201 -8.591 1.760 1.00 0.00 N ATOM 330 CA VAL A 24 0.178 -7.556 2.699 1.00 0.00 C ATOM 331 C VAL A 24 0.905 -6.413 2.016 1.00 0.00 C ATOM 332 O VAL A 24 1.416 -6.555 0.910 1.00 0.00 O ATOM 333 CB VAL A 24 1.019 -8.134 3.837 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.082 -7.164 5.008 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.434 -9.472 4.259 1.00 0.00 C ATOM 0 H VAL A 24 0.434 -9.388 1.720 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.740 -7.150 3.123 1.00 0.00 H new ATOM 0 HB VAL A 24 2.041 -8.289 3.491 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.686 -7.596 5.806 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.531 -6.227 4.680 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.074 -6.974 5.377 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.030 -9.890 5.071 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.592 -9.330 4.598 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.445 -10.157 3.411 1.00 0.00 H new ATOM 345 N GLU A 25 0.905 -5.273 2.682 1.00 0.00 N ATOM 346 CA GLU A 25 1.511 -4.078 2.165 1.00 0.00 C ATOM 347 C GLU A 25 3.007 -4.105 2.350 1.00 0.00 C ATOM 348 O GLU A 25 3.524 -4.512 3.389 1.00 0.00 O ATOM 349 CB GLU A 25 0.919 -2.841 2.841 1.00 0.00 C ATOM 350 CG GLU A 25 -0.554 -2.627 2.534 1.00 0.00 C ATOM 351 CD GLU A 25 -0.853 -1.219 2.061 1.00 0.00 C ATOM 352 OE1 GLU A 25 -1.087 -0.341 2.918 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.853 -0.994 0.832 1.00 0.00 O ATOM 0 H GLU A 25 0.480 -5.158 3.602 1.00 0.00 H new ATOM 0 HA GLU A 25 1.299 -4.031 1.097 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.048 -2.930 3.920 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.479 -1.961 2.525 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.869 -3.337 1.770 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.142 -2.839 3.427 1.00 0.00 H new ATOM 446 N MET A 32 2.714 -5.311 -2.670 1.00 0.00 N ATOM 447 CA MET A 32 1.809 -6.202 -1.942 1.00 0.00 C ATOM 448 C MET A 32 2.191 -7.672 -2.103 1.00 0.00 C ATOM 449 O MET A 32 2.267 -8.198 -3.207 1.00 0.00 O ATOM 450 CB MET A 32 0.375 -5.986 -2.402 1.00 0.00 C ATOM 451 CG MET A 32 -0.166 -4.609 -2.048 1.00 0.00 C ATOM 452 SD MET A 32 -0.676 -3.661 -3.493 1.00 0.00 S ATOM 453 CE MET A 32 -0.344 -1.992 -2.934 1.00 0.00 C ATOM 0 HA MET A 32 1.896 -5.954 -0.884 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.322 -6.124 -3.482 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.263 -6.747 -1.952 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.016 -4.721 -1.375 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.599 -4.052 -1.506 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.609 -1.285 -3.721 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.936 -1.782 -2.043 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.715 -1.891 -2.698 1.00 0.00 H new ATOM 463 N ILE A 33 2.471 -8.308 -0.983 1.00 0.00 N ATOM 464 CA ILE A 33 2.901 -9.698 -0.948 1.00 0.00 C ATOM 465 C ILE A 33 1.798 -10.629 -0.454 1.00 0.00 C ATOM 466 O ILE A 33 1.276 -10.453 0.644 1.00 0.00 O ATOM 467 CB ILE A 33 4.123 -9.770 -0.009 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.989 -10.991 -0.273 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.679 -9.733 1.441 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.213 -12.264 -0.391 1.00 0.00 C ATOM 0 H ILE A 33 2.407 -7.874 -0.062 1.00 0.00 H new ATOM 0 HA ILE A 33 3.152 -10.029 -1.956 1.00 0.00 H new ATOM 0 HB ILE A 33 4.739 -8.895 -0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.553 -10.833 -1.192 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.715 -11.092 0.534 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.553 -9.785 2.091 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.139 -8.806 1.633 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.026 -10.582 1.643 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.897 -13.091 -0.579 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.670 -12.446 0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.506 -12.184 -1.216 1.00 0.00 H new ATOM 482 N CYS A 34 1.480 -11.652 -1.244 1.00 0.00 N ATOM 483 CA CYS A 34 0.486 -12.628 -0.837 1.00 0.00 C ATOM 484 C CYS A 34 1.186 -13.723 -0.056 1.00 0.00 C ATOM 485 O CYS A 34 1.741 -14.632 -0.654 1.00 0.00 O ATOM 486 CB CYS A 34 -0.204 -13.238 -2.050 1.00 0.00 C ATOM 487 SG CYS A 34 -1.601 -14.306 -1.646 1.00 0.00 S ATOM 0 H CYS A 34 1.895 -11.821 -2.160 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.270 -12.137 -0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.551 -12.434 -2.699 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.527 -13.814 -2.618 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.213 -14.652 -2.739 1.00 0.00 H new ATOM 493 N PRO A 35 1.171 -13.659 1.285 1.00 0.00 N ATOM 494 CA PRO A 35 1.832 -14.644 2.148 1.00 0.00 C ATOM 495 C PRO A 35 1.643 -16.093 1.704 1.00 0.00 C ATOM 496 O PRO A 35 2.342 -16.983 2.184 1.00 0.00 O ATOM 497 CB PRO A 35 1.183 -14.415 3.526 1.00 0.00 C ATOM 498 CG PRO A 35 0.106 -13.402 3.306 1.00 0.00 C ATOM 499 CD PRO A 35 0.507 -12.630 2.085 1.00 0.00 C ATOM 0 HA PRO A 35 2.913 -14.504 2.131 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.772 -15.343 3.923 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.916 -14.056 4.249 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.860 -13.885 3.162 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.008 -12.743 4.169 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.354 -12.204 1.570 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.176 -11.804 2.325 1.00 0.00 H new ATOM 507 N GLU A 36 0.701 -16.333 0.807 1.00 0.00 N ATOM 508 CA GLU A 36 0.431 -17.682 0.339 1.00 0.00 C ATOM 509 C GLU A 36 1.289 -18.031 -0.869 1.00 0.00 C ATOM 510 O GLU A 36 2.162 -18.886 -0.788 1.00 0.00 O ATOM 511 CB GLU A 36 -1.051 -17.828 0.005 1.00 0.00 C ATOM 512 CG GLU A 36 -1.865 -18.453 1.125 1.00 0.00 C ATOM 513 CD GLU A 36 -1.532 -19.916 1.341 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.402 -20.325 1.001 1.00 0.00 O ATOM 515 OE2 GLU A 36 -2.402 -20.653 1.851 1.00 0.00 O ATOM 0 H GLU A 36 0.112 -15.613 0.389 1.00 0.00 H new ATOM 0 HA GLU A 36 0.687 -18.379 1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.462 -16.845 -0.227 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.155 -18.437 -0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.687 -17.903 2.049 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.926 -18.356 0.896 1.00 0.00 H new ATOM 522 N CYS A 37 1.092 -17.322 -1.970 1.00 0.00 N ATOM 523 CA CYS A 37 1.911 -17.548 -3.157 1.00 0.00 C ATOM 524 C CYS A 37 3.097 -16.622 -3.079 1.00 0.00 C ATOM 525 O CYS A 37 4.128 -16.833 -3.710 1.00 0.00 O ATOM 526 CB CYS A 37 1.133 -17.278 -4.451 1.00 0.00 C ATOM 527 SG CYS A 37 0.166 -15.751 -4.437 1.00 0.00 S ATOM 0 H CYS A 37 0.384 -16.595 -2.069 1.00 0.00 H new ATOM 0 HA CYS A 37 2.222 -18.593 -3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.837 -17.240 -5.282 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.462 -18.117 -4.639 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.970 -15.962 -3.840 1.00 0.00 H new ATOM 533 N GLY A 38 2.905 -15.586 -2.283 1.00 0.00 N ATOM 534 CA GLY A 38 3.895 -14.578 -2.066 1.00 0.00 C ATOM 535 C GLY A 38 4.113 -13.732 -3.293 1.00 0.00 C ATOM 536 O GLY A 38 5.236 -13.347 -3.620 1.00 0.00 O ATOM 0 H GLY A 38 2.039 -15.430 -1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.589 -13.941 -1.236 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.835 -15.048 -1.778 1.00 0.00 H new ATOM 540 N LEU A 39 3.012 -13.446 -3.963 1.00 0.00 N ATOM 541 CA LEU A 39 3.011 -12.641 -5.166 1.00 0.00 C ATOM 542 C LEU A 39 3.172 -11.171 -4.805 1.00 0.00 C ATOM 543 O LEU A 39 2.657 -10.725 -3.781 1.00 0.00 O ATOM 544 CB LEU A 39 1.702 -12.857 -5.910 1.00 0.00 C ATOM 545 CG LEU A 39 0.536 -12.051 -5.354 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.381 -10.792 -6.157 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.751 -12.848 -5.350 1.00 0.00 C ATOM 0 H LEU A 39 2.086 -13.770 -3.683 1.00 0.00 H new ATOM 0 HA LEU A 39 3.843 -12.936 -5.805 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.844 -12.596 -6.959 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.447 -13.916 -5.877 1.00 0.00 H new ATOM 0 HG LEU A 39 0.753 -11.800 -4.316 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.453 -10.210 -5.764 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.297 -10.204 -6.092 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.186 -11.047 -7.199 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.557 -12.236 -4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.998 -13.146 -6.369 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.626 -13.737 -4.732 1.00 0.00 H new ATOM 559 N VAL A 40 3.928 -10.443 -5.617 1.00 0.00 N ATOM 560 CA VAL A 40 4.208 -9.049 -5.357 1.00 0.00 C ATOM 561 C VAL A 40 3.525 -8.149 -6.366 1.00 0.00 C ATOM 562 O VAL A 40 3.722 -8.284 -7.573 1.00 0.00 O ATOM 563 CB VAL A 40 5.727 -8.789 -5.395 1.00 0.00 C ATOM 564 CG1 VAL A 40 6.042 -7.370 -4.966 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.463 -9.794 -4.521 1.00 0.00 C ATOM 0 H VAL A 40 4.359 -10.805 -6.468 1.00 0.00 H new ATOM 0 HA VAL A 40 3.820 -8.819 -4.365 1.00 0.00 H new ATOM 0 HB VAL A 40 6.069 -8.914 -6.422 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.120 -7.210 -5.001 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.549 -6.668 -5.639 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.684 -7.209 -3.949 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.534 -9.595 -4.560 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.115 -9.705 -3.492 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.268 -10.803 -4.884 1.00 0.00 H new ATOM 575 N VAL A 41 2.721 -7.227 -5.863 1.00 0.00 N ATOM 576 CA VAL A 41 2.011 -6.299 -6.726 1.00 0.00 C ATOM 577 C VAL A 41 2.130 -4.868 -6.220 1.00 0.00 C ATOM 578 O VAL A 41 1.920 -4.598 -5.038 1.00 0.00 O ATOM 579 CB VAL A 41 0.522 -6.652 -6.854 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.031 -6.187 -8.192 1.00 0.00 C ATOM 581 CG2 VAL A 41 0.341 -8.134 -6.679 1.00 0.00 C ATOM 0 H VAL A 41 2.544 -7.102 -4.866 1.00 0.00 H new ATOM 0 HA VAL A 41 2.479 -6.382 -7.707 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.036 -6.135 -6.073 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.087 -6.448 -8.260 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.082 -5.106 -8.276 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.515 -6.673 -9.000 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.716 -8.385 -6.770 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.907 -8.663 -7.446 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.701 -8.431 -5.694 1.00 0.00 H new