USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 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 135:sc= -1.11 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -7.53! C(o=-16!,f=-18!) USER MOD Set 1.3: A 34 CYS SG : rot 148:sc= -3.95! USER MOD Set 1.4: A 37 CYS SG : rot -43:sc= -3.2! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.827 -11.877 -2.637 1.00 0.00 N ATOM 199 CA CYS A 15 -5.162 -12.539 -3.753 1.00 0.00 C ATOM 200 C CYS A 15 -6.181 -13.201 -4.677 1.00 0.00 C ATOM 201 O CYS A 15 -7.124 -13.840 -4.213 1.00 0.00 O ATOM 202 CB CYS A 15 -4.189 -13.595 -3.228 1.00 0.00 C ATOM 203 SG CYS A 15 -3.116 -14.317 -4.490 1.00 0.00 S ATOM 0 HA CYS A 15 -4.614 -11.785 -4.319 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.567 -13.145 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.760 -14.393 -2.754 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.898 -14.380 -4.040 1.00 0.00 H new ATOM 209 N PRO A 16 -6.004 -13.068 -6.005 1.00 0.00 N ATOM 210 CA PRO A 16 -6.918 -13.673 -6.977 1.00 0.00 C ATOM 211 C PRO A 16 -6.948 -15.194 -6.860 1.00 0.00 C ATOM 212 O PRO A 16 -7.900 -15.841 -7.297 1.00 0.00 O ATOM 213 CB PRO A 16 -6.341 -13.249 -8.334 1.00 0.00 C ATOM 214 CG PRO A 16 -4.920 -12.900 -8.054 1.00 0.00 C ATOM 215 CD PRO A 16 -4.908 -12.336 -6.662 1.00 0.00 C ATOM 0 HA PRO A 16 -7.948 -13.350 -6.825 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.413 -14.056 -9.064 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.883 -12.398 -8.745 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.279 -13.779 -8.126 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.546 -12.173 -8.775 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.953 -12.506 -6.165 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.082 -11.260 -6.660 1.00 0.00 H new ATOM 223 N ASN A 17 -5.899 -15.759 -6.266 1.00 0.00 N ATOM 224 CA ASN A 17 -5.803 -17.202 -6.088 1.00 0.00 C ATOM 225 C ASN A 17 -5.781 -17.576 -4.603 1.00 0.00 C ATOM 226 O ASN A 17 -5.922 -18.745 -4.249 1.00 0.00 O ATOM 227 CB ASN A 17 -4.545 -17.736 -6.778 1.00 0.00 C ATOM 228 CG ASN A 17 -4.840 -18.328 -8.141 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.570 -17.711 -9.171 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.399 -19.533 -8.154 1.00 0.00 N ATOM 0 H ASN A 17 -5.103 -15.236 -5.900 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.684 -17.656 -6.542 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.822 -16.927 -6.885 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.083 -18.496 -6.147 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.621 -19.983 -9.042 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.606 -20.009 -7.276 1.00 0.00 H new ATOM 237 N HIS A 18 -5.619 -16.577 -3.737 1.00 0.00 N ATOM 238 CA HIS A 18 -5.596 -16.811 -2.298 1.00 0.00 C ATOM 239 C HIS A 18 -6.530 -15.840 -1.581 1.00 0.00 C ATOM 240 O HIS A 18 -6.110 -14.770 -1.138 1.00 0.00 O ATOM 241 CB HIS A 18 -4.177 -16.667 -1.745 1.00 0.00 C ATOM 242 CG HIS A 18 -3.237 -17.754 -2.163 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.043 -17.504 -2.802 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.299 -19.097 -2.000 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.408 -18.643 -3.010 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.149 -19.625 -2.535 1.00 0.00 N ATOM 0 H HIS A 18 -5.502 -15.601 -4.008 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.939 -17.830 -2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.770 -15.708 -2.067 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.225 -16.644 -0.656 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.702 -16.582 -3.073 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.102 -19.650 -1.536 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.446 -18.752 -3.488 1.00 0.00 H new ATOM 255 N PRO A 19 -7.817 -16.201 -1.451 1.00 0.00 N ATOM 256 CA PRO A 19 -8.804 -15.352 -0.781 1.00 0.00 C ATOM 257 C PRO A 19 -8.427 -15.078 0.668 1.00 0.00 C ATOM 258 O PRO A 19 -8.682 -13.993 1.193 1.00 0.00 O ATOM 259 CB PRO A 19 -10.104 -16.163 -0.859 1.00 0.00 C ATOM 260 CG PRO A 19 -9.679 -17.563 -1.149 1.00 0.00 C ATOM 261 CD PRO A 19 -8.406 -17.459 -1.936 1.00 0.00 C ATOM 0 HA PRO A 19 -8.883 -14.371 -1.250 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.659 -16.107 0.077 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.759 -15.781 -1.642 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.522 -18.121 -0.226 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.445 -18.093 -1.715 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.748 -18.309 -1.753 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.596 -17.428 -3.009 1.00 0.00 H new ATOM 269 N ASP A 20 -7.817 -16.068 1.309 1.00 0.00 N ATOM 270 CA ASP A 20 -7.400 -15.937 2.699 1.00 0.00 C ATOM 271 C ASP A 20 -6.096 -15.150 2.813 1.00 0.00 C ATOM 272 O ASP A 20 -5.833 -14.522 3.836 1.00 0.00 O ATOM 273 CB ASP A 20 -7.233 -17.319 3.332 1.00 0.00 C ATOM 274 CG ASP A 20 -8.562 -17.972 3.653 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.267 -17.473 4.555 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.900 -18.984 3.002 1.00 0.00 O ATOM 0 H ASP A 20 -7.600 -16.971 0.887 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.176 -15.388 3.233 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.670 -17.961 2.654 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.646 -17.228 4.246 1.00 0.00 H new ATOM 281 N ALA A 21 -5.283 -15.190 1.761 1.00 0.00 N ATOM 282 CA ALA A 21 -4.008 -14.479 1.762 1.00 0.00 C ATOM 283 C ALA A 21 -4.182 -13.028 1.397 1.00 0.00 C ATOM 284 O ALA A 21 -4.260 -12.642 0.230 1.00 0.00 O ATOM 285 CB ALA A 21 -3.005 -15.157 0.852 1.00 0.00 C ATOM 0 H ALA A 21 -5.482 -15.703 0.902 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.615 -14.513 2.778 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.065 -14.606 0.872 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.835 -16.178 1.194 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.393 -15.176 -0.167 1.00 0.00 H new ATOM 291 N ILE A 22 -4.271 -12.261 2.450 1.00 0.00 N ATOM 292 CA ILE A 22 -4.469 -10.839 2.369 1.00 0.00 C ATOM 293 C ILE A 22 -3.194 -10.079 1.994 1.00 0.00 C ATOM 294 O ILE A 22 -2.597 -9.403 2.833 1.00 0.00 O ATOM 295 CB ILE A 22 -5.021 -10.301 3.696 1.00 0.00 C ATOM 296 CG1 ILE A 22 -4.749 -11.260 4.862 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.508 -10.038 3.567 1.00 0.00 C ATOM 298 CD1 ILE A 22 -4.942 -10.629 6.223 1.00 0.00 C ATOM 0 H ILE A 22 -4.207 -12.613 3.405 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.191 -10.671 1.570 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.504 -9.367 3.917 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.410 -12.122 4.774 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.727 -11.632 4.785 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.893 -9.656 4.512 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.681 -9.302 2.781 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.021 -10.966 3.314 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.732 -11.366 6.999 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.262 -9.784 6.332 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.971 -10.282 6.321 1.00 0.00 H new ATOM 310 N LEU A 23 -2.791 -10.200 0.717 1.00 0.00 N ATOM 311 CA LEU A 23 -1.588 -9.523 0.200 1.00 0.00 C ATOM 312 C LEU A 23 -1.193 -8.362 1.096 1.00 0.00 C ATOM 313 O LEU A 23 -1.878 -7.347 1.155 1.00 0.00 O ATOM 314 CB LEU A 23 -1.807 -9.001 -1.223 1.00 0.00 C ATOM 315 CG LEU A 23 -1.457 -9.980 -2.339 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.693 -10.766 -2.747 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.861 -9.247 -3.532 1.00 0.00 C ATOM 0 H LEU A 23 -3.282 -10.762 0.022 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.788 -10.263 0.187 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.853 -8.713 -1.330 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.213 -8.097 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.707 -10.679 -1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.434 -11.463 -3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.071 -11.321 -1.888 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.461 -10.078 -3.101 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.619 -9.965 -4.316 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.582 -8.524 -3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.046 -8.727 -3.223 1.00 0.00 H new ATOM 329 N VAL A 24 -0.108 -8.529 1.810 1.00 0.00 N ATOM 330 CA VAL A 24 0.353 -7.503 2.720 1.00 0.00 C ATOM 331 C VAL A 24 1.034 -6.369 1.970 1.00 0.00 C ATOM 332 O VAL A 24 1.351 -6.492 0.790 1.00 0.00 O ATOM 333 CB VAL A 24 1.282 -8.106 3.778 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.427 -7.171 4.969 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.738 -9.464 4.203 1.00 0.00 C ATOM 0 H VAL A 24 0.475 -9.365 1.781 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.514 -7.082 3.229 1.00 0.00 H new ATOM 0 HB VAL A 24 2.277 -8.240 3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.091 -7.621 5.706 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.845 -6.221 4.637 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.449 -7.000 5.418 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.395 -9.899 4.956 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.262 -9.341 4.620 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.691 -10.124 3.337 1.00 0.00 H new ATOM 345 N GLU A 25 1.228 -5.261 2.662 1.00 0.00 N ATOM 346 CA GLU A 25 1.829 -4.098 2.082 1.00 0.00 C ATOM 347 C GLU A 25 3.328 -4.223 2.108 1.00 0.00 C ATOM 348 O GLU A 25 3.929 -4.622 3.106 1.00 0.00 O ATOM 349 CB GLU A 25 1.390 -2.835 2.827 1.00 0.00 C ATOM 350 CG GLU A 25 0.051 -2.289 2.360 1.00 0.00 C ATOM 351 CD GLU A 25 0.007 -0.773 2.357 1.00 0.00 C ATOM 352 OE1 GLU A 25 0.856 -0.152 3.031 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.877 -0.207 1.680 1.00 0.00 O ATOM 0 H GLU A 25 0.969 -5.153 3.643 1.00 0.00 H new ATOM 0 HA GLU A 25 1.499 -4.018 1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.332 -3.054 3.893 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.151 -2.065 2.700 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.156 -2.657 1.355 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.738 -2.670 3.008 1.00 0.00 H new ATOM 446 N MET A 32 2.674 -5.198 -2.894 1.00 0.00 N ATOM 447 CA MET A 32 1.768 -6.041 -2.120 1.00 0.00 C ATOM 448 C MET A 32 2.129 -7.515 -2.247 1.00 0.00 C ATOM 449 O MET A 32 2.155 -8.074 -3.335 1.00 0.00 O ATOM 450 CB MET A 32 0.351 -5.804 -2.586 1.00 0.00 C ATOM 451 CG MET A 32 -0.206 -4.468 -2.124 1.00 0.00 C ATOM 452 SD MET A 32 -1.899 -4.188 -2.664 1.00 0.00 S ATOM 453 CE MET A 32 -1.858 -2.427 -2.988 1.00 0.00 C ATOM 0 HA MET A 32 1.860 -5.774 -1.067 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.319 -5.849 -3.675 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.287 -6.606 -2.215 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.165 -4.420 -1.036 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.428 -3.666 -2.502 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.838 -2.098 -3.333 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.597 -1.895 -2.073 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.114 -2.216 -3.756 1.00 0.00 H new ATOM 463 N ILE A 33 2.462 -8.116 -1.121 1.00 0.00 N ATOM 464 CA ILE A 33 2.897 -9.500 -1.073 1.00 0.00 C ATOM 465 C ILE A 33 1.832 -10.439 -0.526 1.00 0.00 C ATOM 466 O ILE A 33 1.368 -10.280 0.601 1.00 0.00 O ATOM 467 CB ILE A 33 4.163 -9.567 -0.190 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.952 -10.850 -0.414 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.796 -9.418 1.275 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.169 -12.091 -0.083 1.00 0.00 C ATOM 0 H ILE A 33 2.439 -7.657 -0.210 1.00 0.00 H new ATOM 0 HA ILE A 33 3.101 -9.832 -2.091 1.00 0.00 H new ATOM 0 HB ILE A 33 4.806 -8.737 -0.482 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.271 -10.896 -1.455 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.856 -10.825 0.195 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.699 -9.467 1.883 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.305 -8.457 1.431 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.119 -10.222 1.564 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.787 -12.970 -0.264 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.873 -12.065 0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.279 -12.138 -0.711 1.00 0.00 H new ATOM 482 N CYS A 34 1.490 -11.447 -1.317 1.00 0.00 N ATOM 483 CA CYS A 34 0.529 -12.445 -0.890 1.00 0.00 C ATOM 484 C CYS A 34 1.280 -13.538 -0.153 1.00 0.00 C ATOM 485 O CYS A 34 1.814 -14.435 -0.789 1.00 0.00 O ATOM 486 CB CYS A 34 -0.201 -13.051 -2.085 1.00 0.00 C ATOM 487 SG CYS A 34 -1.313 -14.409 -1.668 1.00 0.00 S ATOM 0 H CYS A 34 1.865 -11.592 -2.255 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.213 -11.976 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.774 -12.267 -2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.537 -13.409 -2.803 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.327 -14.405 -2.481 1.00 0.00 H new ATOM 493 N PRO A 35 1.333 -13.490 1.187 1.00 0.00 N ATOM 494 CA PRO A 35 2.049 -14.479 2.001 1.00 0.00 C ATOM 495 C PRO A 35 1.855 -15.923 1.541 1.00 0.00 C ATOM 496 O PRO A 35 2.594 -16.812 1.962 1.00 0.00 O ATOM 497 CB PRO A 35 1.462 -14.282 3.412 1.00 0.00 C ATOM 498 CG PRO A 35 0.371 -13.270 3.264 1.00 0.00 C ATOM 499 CD PRO A 35 0.702 -12.478 2.034 1.00 0.00 C ATOM 0 HA PRO A 35 3.126 -14.324 1.936 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.073 -15.220 3.808 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.226 -13.934 4.108 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.600 -13.755 3.165 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.317 -12.624 4.140 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.188 -12.053 1.570 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.375 -11.649 2.251 1.00 0.00 H new ATOM 507 N GLU A 36 0.867 -16.161 0.697 1.00 0.00 N ATOM 508 CA GLU A 36 0.590 -17.504 0.221 1.00 0.00 C ATOM 509 C GLU A 36 1.376 -17.808 -1.048 1.00 0.00 C ATOM 510 O GLU A 36 2.267 -18.650 -1.043 1.00 0.00 O ATOM 511 CB GLU A 36 -0.911 -17.664 -0.013 1.00 0.00 C ATOM 512 CG GLU A 36 -1.643 -18.292 1.160 1.00 0.00 C ATOM 513 CD GLU A 36 -1.336 -19.767 1.322 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.146 -20.111 1.490 1.00 0.00 O ATOM 515 OE2 GLU A 36 -2.283 -20.579 1.280 1.00 0.00 O ATOM 0 H GLU A 36 0.244 -15.443 0.328 1.00 0.00 H new ATOM 0 HA GLU A 36 0.908 -18.219 0.979 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.345 -16.686 -0.220 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.069 -18.277 -0.900 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.371 -17.766 2.075 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.717 -18.162 1.024 1.00 0.00 H new ATOM 522 N CYS A 37 1.097 -17.079 -2.117 1.00 0.00 N ATOM 523 CA CYS A 37 1.843 -17.263 -3.360 1.00 0.00 C ATOM 524 C CYS A 37 3.027 -16.321 -3.334 1.00 0.00 C ATOM 525 O CYS A 37 4.018 -16.502 -4.038 1.00 0.00 O ATOM 526 CB CYS A 37 0.970 -16.976 -4.586 1.00 0.00 C ATOM 527 SG CYS A 37 0.098 -15.397 -4.525 1.00 0.00 S ATOM 0 H CYS A 37 0.371 -16.363 -2.154 1.00 0.00 H new ATOM 0 HA CYS A 37 2.173 -18.299 -3.435 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.598 -16.997 -5.477 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.239 -17.777 -4.692 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.391 -15.217 -3.334 1.00 0.00 H new ATOM 533 N GLY A 38 2.885 -15.313 -2.489 1.00 0.00 N ATOM 534 CA GLY A 38 3.891 -14.308 -2.303 1.00 0.00 C ATOM 535 C GLY A 38 4.052 -13.429 -3.515 1.00 0.00 C ATOM 536 O GLY A 38 5.150 -12.963 -3.820 1.00 0.00 O ATOM 0 H GLY A 38 2.055 -15.178 -1.912 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.631 -13.692 -1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.843 -14.788 -2.076 1.00 0.00 H new ATOM 540 N LEU A 39 2.943 -13.198 -4.198 1.00 0.00 N ATOM 541 CA LEU A 39 2.939 -12.362 -5.381 1.00 0.00 C ATOM 542 C LEU A 39 3.066 -10.903 -4.980 1.00 0.00 C ATOM 543 O LEU A 39 2.544 -10.492 -3.941 1.00 0.00 O ATOM 544 CB LEU A 39 1.657 -12.595 -6.192 1.00 0.00 C ATOM 545 CG LEU A 39 0.482 -11.659 -5.865 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.179 -10.755 -7.047 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.754 -12.453 -5.477 1.00 0.00 C ATOM 0 H LEU A 39 2.031 -13.581 -3.950 1.00 0.00 H new ATOM 0 HA LEU A 39 3.790 -12.626 -6.009 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.895 -12.493 -7.251 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.332 -13.624 -6.036 1.00 0.00 H new ATOM 0 HG LEU A 39 0.769 -11.040 -5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.655 -10.099 -6.799 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.057 -10.153 -7.279 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.083 -11.363 -7.913 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.571 -11.767 -5.251 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.044 -13.102 -6.303 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.536 -13.060 -4.598 1.00 0.00 H new ATOM 559 N VAL A 40 3.782 -10.142 -5.793 1.00 0.00 N ATOM 560 CA VAL A 40 4.007 -8.735 -5.532 1.00 0.00 C ATOM 561 C VAL A 40 3.243 -7.870 -6.526 1.00 0.00 C ATOM 562 O VAL A 40 3.578 -7.834 -7.710 1.00 0.00 O ATOM 563 CB VAL A 40 5.508 -8.408 -5.615 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.771 -6.971 -5.201 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.303 -9.378 -4.756 1.00 0.00 C ATOM 0 H VAL A 40 4.221 -10.484 -6.648 1.00 0.00 H new ATOM 0 HA VAL A 40 3.646 -8.519 -4.527 1.00 0.00 H new ATOM 0 HB VAL A 40 5.832 -8.519 -6.650 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.839 -6.763 -5.268 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.228 -6.296 -5.863 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.435 -6.821 -4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.364 -9.137 -4.822 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.977 -9.297 -3.719 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.139 -10.396 -5.110 1.00 0.00 H new ATOM 575 N VAL A 41 2.226 -7.161 -6.045 1.00 0.00 N ATOM 576 CA VAL A 41 1.440 -6.289 -6.910 1.00 0.00 C ATOM 577 C VAL A 41 1.686 -4.828 -6.557 1.00 0.00 C ATOM 578 O VAL A 41 1.676 -4.457 -5.385 1.00 0.00 O ATOM 579 CB VAL A 41 -0.085 -6.539 -6.824 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.726 -6.371 -8.191 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.420 -7.900 -6.261 1.00 0.00 C ATOM 0 H VAL A 41 1.929 -7.173 -5.069 1.00 0.00 H new ATOM 0 HA VAL A 41 1.768 -6.519 -7.924 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.488 -5.796 -6.136 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.798 -6.550 -8.114 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.552 -5.357 -8.552 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.288 -7.085 -8.888 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.503 -8.022 -6.223 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.010 -8.673 -6.898 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.010 -7.989 -5.255 1.00 0.00 H new