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 142:sc= -1.42 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -8.11! C(o=-18!,f=-20!) USER MOD Set 1.3: A 34 CYS SG : rot 150:sc= -4.69! USER MOD Set 1.4: A 37 CYS SG : rot -32:sc= -3.34! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.00095) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.694 -11.867 -2.706 1.00 0.00 N ATOM 199 CA CYS A 15 -5.046 -12.556 -3.814 1.00 0.00 C ATOM 200 C CYS A 15 -6.083 -13.203 -4.730 1.00 0.00 C ATOM 201 O CYS A 15 -7.051 -13.797 -4.258 1.00 0.00 O ATOM 202 CB CYS A 15 -4.101 -13.625 -3.270 1.00 0.00 C ATOM 203 SG CYS A 15 -3.110 -14.465 -4.526 1.00 0.00 S ATOM 0 HA CYS A 15 -4.480 -11.827 -4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.430 -13.163 -2.546 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.688 -14.369 -2.731 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.914 -14.678 -4.064 1.00 0.00 H new ATOM 209 N PRO A 16 -5.893 -13.105 -6.058 1.00 0.00 N ATOM 210 CA PRO A 16 -6.821 -13.694 -7.028 1.00 0.00 C ATOM 211 C PRO A 16 -6.919 -15.210 -6.878 1.00 0.00 C ATOM 212 O PRO A 16 -7.902 -15.822 -7.297 1.00 0.00 O ATOM 213 CB PRO A 16 -6.216 -13.325 -8.388 1.00 0.00 C ATOM 214 CG PRO A 16 -4.790 -12.996 -8.104 1.00 0.00 C ATOM 215 CD PRO A 16 -4.769 -12.421 -6.717 1.00 0.00 C ATOM 0 HA PRO A 16 -7.837 -13.324 -6.894 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.297 -14.153 -9.093 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.735 -12.476 -8.833 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.164 -13.886 -8.168 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.402 -12.281 -8.829 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.824 -12.620 -6.212 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.904 -11.339 -6.726 1.00 0.00 H new ATOM 223 N ASN A 17 -5.896 -15.811 -6.277 1.00 0.00 N ATOM 224 CA ASN A 17 -5.870 -17.255 -6.069 1.00 0.00 C ATOM 225 C ASN A 17 -5.875 -17.599 -4.579 1.00 0.00 C ATOM 226 O ASN A 17 -6.063 -18.757 -4.205 1.00 0.00 O ATOM 227 CB ASN A 17 -4.638 -17.865 -6.744 1.00 0.00 C ATOM 228 CG ASN A 17 -5.002 -18.717 -7.945 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.679 -19.737 -7.815 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.551 -18.304 -9.124 1.00 0.00 N ATOM 0 H ASN A 17 -5.074 -15.320 -5.925 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.770 -17.676 -6.518 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.966 -17.066 -7.058 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.094 -18.473 -6.021 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.763 -18.838 -9.967 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.993 -17.452 -9.187 1.00 0.00 H new ATOM 237 N HIS A 18 -5.691 -16.590 -3.728 1.00 0.00 N ATOM 238 CA HIS A 18 -5.700 -16.804 -2.285 1.00 0.00 C ATOM 239 C HIS A 18 -6.620 -15.796 -1.600 1.00 0.00 C ATOM 240 O HIS A 18 -6.179 -14.723 -1.184 1.00 0.00 O ATOM 241 CB HIS A 18 -4.292 -16.688 -1.694 1.00 0.00 C ATOM 242 CG HIS A 18 -3.326 -17.733 -2.161 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.188 -17.432 -2.878 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.300 -19.075 -1.967 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.503 -18.538 -3.104 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.159 -19.550 -2.565 1.00 0.00 N ATOM 0 H HIS A 18 -5.535 -15.623 -4.012 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.070 -17.814 -2.108 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.890 -15.705 -1.941 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.364 -16.740 -0.608 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.917 -16.498 -3.187 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.039 -19.661 -1.440 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.567 -18.604 -3.638 1.00 0.00 H new ATOM 255 N PRO A 19 -7.915 -16.125 -1.467 1.00 0.00 N ATOM 256 CA PRO A 19 -8.885 -15.238 -0.823 1.00 0.00 C ATOM 257 C PRO A 19 -8.503 -14.935 0.620 1.00 0.00 C ATOM 258 O PRO A 19 -8.725 -13.831 1.115 1.00 0.00 O ATOM 259 CB PRO A 19 -10.202 -16.025 -0.881 1.00 0.00 C ATOM 260 CG PRO A 19 -9.803 -17.441 -1.126 1.00 0.00 C ATOM 261 CD PRO A 19 -8.531 -17.382 -1.920 1.00 0.00 C ATOM 0 HA PRO A 19 -8.944 -14.269 -1.318 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.759 -15.929 0.051 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.847 -15.654 -1.678 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.652 -17.972 -0.186 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.580 -17.976 -1.673 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.890 -18.241 -1.719 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.725 -17.373 -2.993 1.00 0.00 H new ATOM 269 N ASP A 20 -7.925 -15.928 1.287 1.00 0.00 N ATOM 270 CA ASP A 20 -7.508 -15.775 2.674 1.00 0.00 C ATOM 271 C ASP A 20 -6.180 -15.025 2.768 1.00 0.00 C ATOM 272 O ASP A 20 -5.918 -14.333 3.751 1.00 0.00 O ATOM 273 CB ASP A 20 -7.385 -17.146 3.343 1.00 0.00 C ATOM 274 CG ASP A 20 -8.259 -17.269 4.575 1.00 0.00 C ATOM 275 OD1 ASP A 20 -8.613 -16.222 5.158 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.590 -18.411 4.957 1.00 0.00 O ATOM 0 H ASP A 20 -7.735 -16.847 0.888 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.267 -15.191 3.194 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.659 -17.922 2.628 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.345 -17.320 3.620 1.00 0.00 H new ATOM 281 N ALA A 21 -5.347 -15.169 1.743 1.00 0.00 N ATOM 282 CA ALA A 21 -4.048 -14.505 1.717 1.00 0.00 C ATOM 283 C ALA A 21 -4.191 -13.038 1.375 1.00 0.00 C ATOM 284 O ALA A 21 -4.343 -12.645 0.218 1.00 0.00 O ATOM 285 CB ALA A 21 -3.107 -15.212 0.761 1.00 0.00 C ATOM 0 H ALA A 21 -5.547 -15.738 0.921 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.614 -14.562 2.715 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.144 -14.702 0.755 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.969 -16.244 1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.531 -15.198 -0.243 1.00 0.00 H new ATOM 291 N ILE A 22 -4.184 -12.273 2.426 1.00 0.00 N ATOM 292 CA ILE A 22 -4.356 -10.847 2.338 1.00 0.00 C ATOM 293 C ILE A 22 -3.079 -10.096 1.955 1.00 0.00 C ATOM 294 O ILE A 22 -2.451 -9.450 2.794 1.00 0.00 O ATOM 295 CB ILE A 22 -4.926 -10.285 3.645 1.00 0.00 C ATOM 296 CG1 ILE A 22 -5.050 -11.360 4.732 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.277 -9.667 3.364 1.00 0.00 C ATOM 298 CD1 ILE A 22 -5.636 -10.847 6.031 1.00 0.00 C ATOM 0 H ILE A 22 -4.058 -12.620 3.377 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.067 -10.684 1.528 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.236 -9.530 4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.673 -12.172 4.358 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.064 -11.780 4.929 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.692 -9.264 4.288 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.165 -8.864 2.635 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.949 -10.427 2.966 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.693 -11.663 6.752 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.001 -10.055 6.429 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.636 -10.453 5.849 1.00 0.00 H new ATOM 310 N LEU A 23 -2.719 -10.189 0.664 1.00 0.00 N ATOM 311 CA LEU A 23 -1.530 -9.516 0.120 1.00 0.00 C ATOM 312 C LEU A 23 -1.108 -8.364 1.013 1.00 0.00 C ATOM 313 O LEU A 23 -1.724 -7.304 1.012 1.00 0.00 O ATOM 314 CB LEU A 23 -1.796 -8.973 -1.287 1.00 0.00 C ATOM 315 CG LEU A 23 -1.430 -9.906 -2.439 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.657 -10.695 -2.869 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.856 -9.109 -3.605 1.00 0.00 C ATOM 0 H LEU A 23 -3.240 -10.729 -0.027 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.733 -10.258 0.075 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.855 -8.726 -1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.242 -8.042 -1.408 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.666 -10.608 -2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.392 -11.360 -3.691 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.023 -11.285 -2.029 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.436 -10.006 -3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.600 -9.788 -4.419 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.596 -8.389 -3.953 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.039 -8.580 -3.278 1.00 0.00 H new ATOM 329 N VAL A 24 -0.074 -8.584 1.791 1.00 0.00 N ATOM 330 CA VAL A 24 0.407 -7.570 2.701 1.00 0.00 C ATOM 331 C VAL A 24 1.091 -6.437 1.949 1.00 0.00 C ATOM 332 O VAL A 24 1.378 -6.552 0.760 1.00 0.00 O ATOM 333 CB VAL A 24 1.343 -8.191 3.745 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.525 -7.262 4.935 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.776 -9.537 4.176 1.00 0.00 C ATOM 0 H VAL A 24 0.452 -9.458 1.812 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.449 -7.143 3.223 1.00 0.00 H new ATOM 0 HB VAL A 24 2.329 -8.342 3.305 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.193 -7.726 5.660 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.955 -6.319 4.598 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.558 -7.074 5.401 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.434 -9.988 4.919 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.214 -9.393 4.608 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.702 -10.195 3.310 1.00 0.00 H new ATOM 345 N GLU A 25 1.315 -5.336 2.646 1.00 0.00 N ATOM 346 CA GLU A 25 1.916 -4.175 2.060 1.00 0.00 C ATOM 347 C GLU A 25 3.415 -4.302 2.042 1.00 0.00 C ATOM 348 O GLU A 25 4.042 -4.755 3.001 1.00 0.00 O ATOM 349 CB GLU A 25 1.493 -2.911 2.811 1.00 0.00 C ATOM 350 CG GLU A 25 0.306 -2.202 2.179 1.00 0.00 C ATOM 351 CD GLU A 25 0.699 -1.364 0.977 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.231 -0.252 1.178 1.00 0.00 O ATOM 353 OE2 GLU A 25 0.474 -1.820 -0.163 1.00 0.00 O ATOM 0 H GLU A 25 1.081 -5.233 3.634 1.00 0.00 H new ATOM 0 HA GLU A 25 1.568 -4.095 1.030 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.244 -3.174 3.839 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.337 -2.223 2.854 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.435 -2.942 1.875 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.169 -1.563 2.923 1.00 0.00 H new ATOM 446 N MET A 32 2.634 -5.273 -2.944 1.00 0.00 N ATOM 447 CA MET A 32 1.734 -6.098 -2.148 1.00 0.00 C ATOM 448 C MET A 32 2.100 -7.578 -2.240 1.00 0.00 C ATOM 449 O MET A 32 2.097 -8.169 -3.310 1.00 0.00 O ATOM 450 CB MET A 32 0.315 -5.880 -2.634 1.00 0.00 C ATOM 451 CG MET A 32 -0.258 -4.528 -2.240 1.00 0.00 C ATOM 452 SD MET A 32 -2.022 -4.598 -1.875 1.00 0.00 S ATOM 453 CE MET A 32 -2.710 -3.963 -3.402 1.00 0.00 C ATOM 0 HA MET A 32 1.823 -5.806 -1.102 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.293 -5.973 -3.720 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.323 -6.667 -2.233 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.275 -4.153 -1.366 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.086 -3.816 -3.048 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.798 -3.945 -3.331 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.341 -2.952 -3.575 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.411 -4.605 -4.231 1.00 0.00 H new ATOM 463 N ILE A 33 2.477 -8.150 -1.115 1.00 0.00 N ATOM 464 CA ILE A 33 2.918 -9.532 -1.058 1.00 0.00 C ATOM 465 C ILE A 33 1.855 -10.467 -0.501 1.00 0.00 C ATOM 466 O ILE A 33 1.407 -10.316 0.632 1.00 0.00 O ATOM 467 CB ILE A 33 4.197 -9.592 -0.194 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.054 -10.804 -0.533 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.849 -9.578 1.282 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.362 -12.113 -0.270 1.00 0.00 C ATOM 0 H ILE A 33 2.487 -7.672 -0.214 1.00 0.00 H new ATOM 0 HA ILE A 33 3.118 -9.874 -2.073 1.00 0.00 H new ATOM 0 HB ILE A 33 4.785 -8.703 -0.421 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.339 -10.756 -1.584 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.975 -10.764 0.049 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.764 -9.621 1.872 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.307 -8.663 1.519 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.225 -10.440 1.517 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.027 -12.935 -0.533 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.101 -12.181 0.786 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.456 -12.173 -0.873 1.00 0.00 H new ATOM 482 N CYS A 34 1.485 -11.460 -1.301 1.00 0.00 N ATOM 483 CA CYS A 34 0.512 -12.448 -0.882 1.00 0.00 C ATOM 484 C CYS A 34 1.235 -13.562 -0.143 1.00 0.00 C ATOM 485 O CYS A 34 1.757 -14.469 -0.776 1.00 0.00 O ATOM 486 CB CYS A 34 -0.213 -13.028 -2.094 1.00 0.00 C ATOM 487 SG CYS A 34 -1.289 -14.424 -1.721 1.00 0.00 S ATOM 0 H CYS A 34 1.848 -11.598 -2.244 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.223 -11.977 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.807 -12.241 -2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.528 -13.342 -2.829 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.285 -14.440 -2.556 1.00 0.00 H new ATOM 493 N PRO A 35 1.269 -13.523 1.200 1.00 0.00 N ATOM 494 CA PRO A 35 1.949 -14.531 2.022 1.00 0.00 C ATOM 495 C PRO A 35 1.742 -15.966 1.545 1.00 0.00 C ATOM 496 O PRO A 35 2.460 -16.872 1.969 1.00 0.00 O ATOM 497 CB PRO A 35 1.338 -14.336 3.420 1.00 0.00 C ATOM 498 CG PRO A 35 0.269 -13.304 3.260 1.00 0.00 C ATOM 499 CD PRO A 35 0.637 -12.508 2.043 1.00 0.00 C ATOM 0 HA PRO A 35 3.030 -14.394 1.983 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.925 -15.271 3.799 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.093 -14.008 4.134 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.708 -13.771 3.139 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.210 -12.664 4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.237 -12.066 1.564 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.319 -11.691 2.280 1.00 0.00 H new ATOM 507 N GLU A 36 0.759 -16.181 0.690 1.00 0.00 N ATOM 508 CA GLU A 36 0.464 -17.511 0.198 1.00 0.00 C ATOM 509 C GLU A 36 1.313 -17.835 -1.025 1.00 0.00 C ATOM 510 O GLU A 36 2.205 -18.675 -0.963 1.00 0.00 O ATOM 511 CB GLU A 36 -1.023 -17.621 -0.126 1.00 0.00 C ATOM 512 CG GLU A 36 -1.863 -18.167 1.016 1.00 0.00 C ATOM 513 CD GLU A 36 -1.462 -19.569 1.413 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.473 -19.708 2.155 1.00 0.00 O ATOM 515 OE2 GLU A 36 -2.137 -20.527 0.983 1.00 0.00 O ATOM 0 H GLU A 36 0.151 -15.449 0.322 1.00 0.00 H new ATOM 0 HA GLU A 36 0.709 -18.238 0.973 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.399 -16.636 -0.402 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.149 -18.265 -0.997 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.769 -17.508 1.879 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.913 -18.162 0.724 1.00 0.00 H new ATOM 522 N CYS A 37 1.088 -17.122 -2.117 1.00 0.00 N ATOM 523 CA CYS A 37 1.890 -17.322 -3.321 1.00 0.00 C ATOM 524 C CYS A 37 3.069 -16.380 -3.257 1.00 0.00 C ATOM 525 O CYS A 37 4.078 -16.556 -3.934 1.00 0.00 O ATOM 526 CB CYS A 37 1.084 -17.054 -4.601 1.00 0.00 C ATOM 527 SG CYS A 37 0.083 -15.550 -4.556 1.00 0.00 S ATOM 0 H CYS A 37 0.366 -16.406 -2.198 1.00 0.00 H new ATOM 0 HA CYS A 37 2.216 -18.361 -3.358 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.774 -16.991 -5.443 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.429 -17.905 -4.788 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.328 -15.338 -3.341 1.00 0.00 H new ATOM 533 N GLY A 38 2.899 -15.369 -2.421 1.00 0.00 N ATOM 534 CA GLY A 38 3.894 -14.360 -2.217 1.00 0.00 C ATOM 535 C GLY A 38 4.093 -13.511 -3.444 1.00 0.00 C ATOM 536 O GLY A 38 5.203 -13.078 -3.750 1.00 0.00 O ATOM 0 H GLY A 38 2.054 -15.235 -1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.601 -13.726 -1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.838 -14.831 -1.945 1.00 0.00 H new ATOM 540 N LEU A 39 2.993 -13.272 -4.136 1.00 0.00 N ATOM 541 CA LEU A 39 2.987 -12.464 -5.338 1.00 0.00 C ATOM 542 C LEU A 39 3.135 -10.994 -4.974 1.00 0.00 C ATOM 543 O LEU A 39 2.731 -10.584 -3.885 1.00 0.00 O ATOM 544 CB LEU A 39 1.671 -12.676 -6.074 1.00 0.00 C ATOM 545 CG LEU A 39 0.529 -11.797 -5.568 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.347 -10.614 -6.484 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.763 -12.579 -5.440 1.00 0.00 C ATOM 0 H LEU A 39 2.076 -13.636 -3.877 1.00 0.00 H new ATOM 0 HA LEU A 39 3.820 -12.758 -5.977 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.824 -12.480 -7.135 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.379 -13.722 -5.982 1.00 0.00 H new ATOM 0 HG LEU A 39 0.792 -11.440 -4.572 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.469 -9.992 -6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.266 -10.029 -6.510 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.112 -10.965 -7.489 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.552 -11.921 -5.077 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.044 -12.980 -6.414 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.623 -13.400 -4.736 1.00 0.00 H new ATOM 559 N VAL A 40 3.732 -10.212 -5.866 1.00 0.00 N ATOM 560 CA VAL A 40 3.945 -8.801 -5.605 1.00 0.00 C ATOM 561 C VAL A 40 3.172 -7.914 -6.572 1.00 0.00 C ATOM 562 O VAL A 40 3.441 -7.901 -7.774 1.00 0.00 O ATOM 563 CB VAL A 40 5.441 -8.448 -5.680 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.681 -7.016 -5.237 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.261 -9.416 -4.840 1.00 0.00 C ATOM 0 H VAL A 40 4.074 -10.533 -6.772 1.00 0.00 H new ATOM 0 HA VAL A 40 3.574 -8.613 -4.597 1.00 0.00 H new ATOM 0 HB VAL A 40 5.761 -8.538 -6.718 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.745 -6.790 -5.299 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.128 -6.337 -5.886 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.343 -6.892 -4.208 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.316 -9.151 -4.905 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.937 -9.361 -3.801 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.118 -10.431 -5.211 1.00 0.00 H new ATOM 575 N VAL A 41 2.232 -7.146 -6.030 1.00 0.00 N ATOM 576 CA VAL A 41 1.440 -6.220 -6.830 1.00 0.00 C ATOM 577 C VAL A 41 1.580 -4.809 -6.280 1.00 0.00 C ATOM 578 O VAL A 41 1.459 -4.595 -5.077 1.00 0.00 O ATOM 579 CB VAL A 41 -0.065 -6.565 -6.835 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.859 -5.524 -7.614 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.310 -7.946 -7.403 1.00 0.00 C ATOM 0 H VAL A 41 2.000 -7.147 -5.037 1.00 0.00 H new ATOM 0 HA VAL A 41 1.821 -6.298 -7.848 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.407 -6.558 -5.800 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.916 -5.789 -7.603 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.726 -4.545 -7.153 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.504 -5.492 -8.644 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.379 -8.159 -7.393 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.059 -7.989 -8.428 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.213 -8.686 -6.798 1.00 0.00 H new