USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=5 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= -1.58 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.63! C(o=-15!,f=-18!) USER MOD Set 1.3: A 34 CYS SG : rot 164:sc= -2.19! USER MOD Set 1.4: A 37 CYS SG : rot -36:sc= -4.91! USER MOD Single : A 17 ASN : amide:sc=-0.00398 X(o=-0.004,f=0) USER MOD Single : A 32 MET CE :methyl -128:sc= -0.0725 (180deg=-1.55!) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.798 -11.765 -2.953 1.00 0.00 N ATOM 199 CA CYS A 15 -5.147 -12.540 -4.004 1.00 0.00 C ATOM 200 C CYS A 15 -6.185 -13.250 -4.871 1.00 0.00 C ATOM 201 O CYS A 15 -7.138 -13.834 -4.354 1.00 0.00 O ATOM 202 CB CYS A 15 -4.200 -13.569 -3.382 1.00 0.00 C ATOM 203 SG CYS A 15 -3.165 -14.449 -4.575 1.00 0.00 S ATOM 0 HA CYS A 15 -4.576 -11.858 -4.634 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.555 -13.063 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.789 -14.297 -2.824 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.093 -15.704 -4.244 1.00 0.00 H new ATOM 209 N PRO A 16 -6.017 -13.216 -6.206 1.00 0.00 N ATOM 210 CA PRO A 16 -6.950 -13.867 -7.131 1.00 0.00 C ATOM 211 C PRO A 16 -6.967 -15.385 -6.968 1.00 0.00 C ATOM 212 O PRO A 16 -7.919 -16.051 -7.372 1.00 0.00 O ATOM 213 CB PRO A 16 -6.417 -13.481 -8.515 1.00 0.00 C ATOM 214 CG PRO A 16 -4.982 -13.153 -8.292 1.00 0.00 C ATOM 215 CD PRO A 16 -4.912 -12.549 -6.917 1.00 0.00 C ATOM 0 HA PRO A 16 -7.979 -13.552 -6.956 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.530 -14.300 -9.225 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.959 -12.628 -8.924 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.361 -14.046 -8.359 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.618 -12.454 -9.046 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.951 -12.741 -6.440 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.044 -11.467 -6.944 1.00 0.00 H new ATOM 223 N ASN A 17 -5.905 -15.924 -6.374 1.00 0.00 N ATOM 224 CA ASN A 17 -5.797 -17.363 -6.156 1.00 0.00 C ATOM 225 C ASN A 17 -5.801 -17.699 -4.665 1.00 0.00 C ATOM 226 O ASN A 17 -5.948 -18.860 -4.284 1.00 0.00 O ATOM 227 CB ASN A 17 -4.524 -17.904 -6.811 1.00 0.00 C ATOM 228 CG ASN A 17 -4.799 -18.571 -8.146 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.422 -18.057 -9.199 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.459 -19.722 -8.107 1.00 0.00 N ATOM 0 H ASN A 17 -5.108 -15.386 -6.035 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.665 -17.837 -6.614 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.817 -17.087 -6.955 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.050 -18.621 -6.140 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.673 -20.217 -8.973 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.752 -20.112 -7.211 1.00 0.00 H new ATOM 237 N HIS A 18 -5.649 -16.679 -3.822 1.00 0.00 N ATOM 238 CA HIS A 18 -5.648 -16.877 -2.377 1.00 0.00 C ATOM 239 C HIS A 18 -6.601 -15.896 -1.701 1.00 0.00 C ATOM 240 O HIS A 18 -6.196 -14.809 -1.290 1.00 0.00 O ATOM 241 CB HIS A 18 -4.241 -16.705 -1.806 1.00 0.00 C ATOM 242 CG HIS A 18 -3.270 -17.769 -2.218 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.053 -17.484 -2.795 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.316 -19.115 -2.091 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.388 -18.605 -3.000 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.133 -19.611 -2.584 1.00 0.00 N ATOM 0 H HIS A 18 -5.525 -15.710 -4.116 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.985 -17.894 -2.178 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.852 -15.735 -2.117 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.303 -16.689 -0.718 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.717 -16.550 -3.028 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.131 -19.692 -1.679 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.402 -18.685 -3.434 1.00 0.00 H new ATOM 255 N PRO A 19 -7.885 -16.265 -1.570 1.00 0.00 N ATOM 256 CA PRO A 19 -8.886 -15.405 -0.936 1.00 0.00 C ATOM 257 C PRO A 19 -8.517 -15.075 0.504 1.00 0.00 C ATOM 258 O PRO A 19 -8.757 -13.966 0.981 1.00 0.00 O ATOM 259 CB PRO A 19 -10.176 -16.234 -0.989 1.00 0.00 C ATOM 260 CG PRO A 19 -9.735 -17.637 -1.234 1.00 0.00 C ATOM 261 CD PRO A 19 -8.459 -17.543 -2.020 1.00 0.00 C ATOM 0 HA PRO A 19 -8.976 -14.443 -1.441 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.733 -16.155 -0.055 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.835 -15.885 -1.784 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.575 -18.165 -0.294 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.493 -18.193 -1.787 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.793 -18.380 -1.810 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.646 -17.546 -3.094 1.00 0.00 H new ATOM 269 N ASP A 20 -7.934 -16.050 1.193 1.00 0.00 N ATOM 270 CA ASP A 20 -7.532 -15.869 2.581 1.00 0.00 C ATOM 271 C ASP A 20 -6.241 -15.057 2.682 1.00 0.00 C ATOM 272 O ASP A 20 -6.045 -14.305 3.635 1.00 0.00 O ATOM 273 CB ASP A 20 -7.350 -17.229 3.259 1.00 0.00 C ATOM 274 CG ASP A 20 -8.250 -17.399 4.467 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.364 -16.833 4.461 1.00 0.00 O ATOM 276 OD2 ASP A 20 -7.842 -18.097 5.419 1.00 0.00 O ATOM 0 H ASP A 20 -7.730 -16.974 0.812 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.321 -15.316 3.091 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.559 -18.021 2.540 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.310 -17.343 3.565 1.00 0.00 H new ATOM 281 N ALA A 21 -5.362 -15.219 1.697 1.00 0.00 N ATOM 282 CA ALA A 21 -4.091 -14.502 1.683 1.00 0.00 C ATOM 283 C ALA A 21 -4.281 -13.045 1.273 1.00 0.00 C ATOM 284 O ALA A 21 -4.212 -12.702 0.091 1.00 0.00 O ATOM 285 CB ALA A 21 -3.108 -15.193 0.760 1.00 0.00 C ATOM 0 H ALA A 21 -5.506 -15.839 0.900 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.687 -14.511 2.695 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.164 -14.647 0.759 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.938 -16.212 1.107 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.514 -15.217 -0.251 1.00 0.00 H new ATOM 291 N ILE A 22 -4.548 -12.212 2.268 1.00 0.00 N ATOM 292 CA ILE A 22 -4.785 -10.789 2.049 1.00 0.00 C ATOM 293 C ILE A 22 -3.501 -10.014 1.741 1.00 0.00 C ATOM 294 O ILE A 22 -3.031 -9.233 2.567 1.00 0.00 O ATOM 295 CB ILE A 22 -5.484 -10.138 3.259 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.615 -11.031 3.775 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.019 -8.769 2.875 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.378 -10.430 4.936 1.00 0.00 C ATOM 0 H ILE A 22 -4.607 -12.499 3.245 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.436 -10.733 1.177 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.755 -10.018 4.060 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.310 -11.232 2.959 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.198 -11.990 4.082 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.511 -8.316 3.736 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.194 -8.133 2.553 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.736 -8.874 2.061 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.164 -11.117 5.250 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.696 -10.255 5.768 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.824 -9.485 4.628 1.00 0.00 H new ATOM 310 N LEU A 23 -2.952 -10.243 0.535 1.00 0.00 N ATOM 311 CA LEU A 23 -1.724 -9.567 0.083 1.00 0.00 C ATOM 312 C LEU A 23 -1.374 -8.410 1.001 1.00 0.00 C ATOM 313 O LEU A 23 -2.047 -7.384 1.013 1.00 0.00 O ATOM 314 CB LEU A 23 -1.876 -9.043 -1.348 1.00 0.00 C ATOM 315 CG LEU A 23 -1.409 -9.993 -2.448 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.590 -10.794 -2.975 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.729 -9.218 -3.572 1.00 0.00 C ATOM 0 H LEU A 23 -3.342 -10.894 -0.146 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.922 -10.304 0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.926 -8.804 -1.519 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.318 -8.111 -1.436 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.678 -10.686 -2.031 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.250 -11.470 -3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.029 -11.373 -2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.339 -10.114 -3.381 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.403 -9.912 -4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.432 -8.503 -3.998 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.135 -8.685 -3.175 1.00 0.00 H new ATOM 329 N VAL A 24 -0.345 -8.588 1.791 1.00 0.00 N ATOM 330 CA VAL A 24 0.059 -7.567 2.733 1.00 0.00 C ATOM 331 C VAL A 24 0.822 -6.447 2.044 1.00 0.00 C ATOM 332 O VAL A 24 1.264 -6.585 0.906 1.00 0.00 O ATOM 333 CB VAL A 24 0.883 -8.181 3.866 1.00 0.00 C ATOM 334 CG1 VAL A 24 0.949 -7.240 5.059 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.274 -9.523 4.253 1.00 0.00 C ATOM 0 H VAL A 24 0.231 -9.430 1.803 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.842 -7.129 3.163 1.00 0.00 H new ATOM 0 HB VAL A 24 1.906 -8.340 3.526 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.540 -7.698 5.852 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.413 -6.301 4.757 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.059 -7.045 5.425 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.856 -9.967 5.060 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.753 -9.374 4.586 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.283 -10.189 3.390 1.00 0.00 H new ATOM 345 N GLU A 25 0.950 -5.334 2.744 1.00 0.00 N ATOM 346 CA GLU A 25 1.624 -4.181 2.226 1.00 0.00 C ATOM 347 C GLU A 25 3.111 -4.379 2.316 1.00 0.00 C ATOM 348 O GLU A 25 3.657 -4.701 3.371 1.00 0.00 O ATOM 349 CB GLU A 25 1.196 -2.919 2.975 1.00 0.00 C ATOM 350 CG GLU A 25 0.341 -1.981 2.139 1.00 0.00 C ATOM 351 CD GLU A 25 1.014 -1.580 0.840 1.00 0.00 C ATOM 352 OE1 GLU A 25 2.098 -0.966 0.899 1.00 0.00 O ATOM 353 OE2 GLU A 25 0.456 -1.882 -0.236 1.00 0.00 O ATOM 0 H GLU A 25 0.585 -5.215 3.689 1.00 0.00 H new ATOM 0 HA GLU A 25 1.349 -4.053 1.179 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.640 -3.206 3.868 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.085 -2.386 3.311 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.611 -2.464 1.917 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.117 -1.086 2.719 1.00 0.00 H new ATOM 446 N MET A 32 2.508 -5.239 -2.791 1.00 0.00 N ATOM 447 CA MET A 32 1.617 -6.097 -2.022 1.00 0.00 C ATOM 448 C MET A 32 2.001 -7.568 -2.128 1.00 0.00 C ATOM 449 O MET A 32 2.002 -8.152 -3.200 1.00 0.00 O ATOM 450 CB MET A 32 0.220 -5.877 -2.536 1.00 0.00 C ATOM 451 CG MET A 32 -0.377 -4.550 -2.099 1.00 0.00 C ATOM 452 SD MET A 32 -2.161 -4.477 -2.351 1.00 0.00 S ATOM 453 CE MET A 32 -2.752 -4.784 -0.689 1.00 0.00 C ATOM 0 HA MET A 32 1.690 -5.838 -0.966 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.229 -5.923 -3.625 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.420 -6.688 -2.188 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.156 -4.386 -1.044 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.098 -3.741 -2.654 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.480 -5.595 -0.706 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.914 -5.062 -0.050 1.00 0.00 H new ATOM 0 HE3 MET A 32 -3.222 -3.882 -0.298 1.00 0.00 H new ATOM 463 N ILE A 33 2.379 -8.136 -1.006 1.00 0.00 N ATOM 464 CA ILE A 33 2.837 -9.509 -0.940 1.00 0.00 C ATOM 465 C ILE A 33 1.771 -10.461 -0.415 1.00 0.00 C ATOM 466 O ILE A 33 1.265 -10.295 0.694 1.00 0.00 O ATOM 467 CB ILE A 33 4.087 -9.520 -0.028 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.016 -10.690 -0.313 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.682 -9.506 1.434 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.312 -12.010 -0.367 1.00 0.00 C ATOM 0 H ILE A 33 2.378 -7.657 -0.106 1.00 0.00 H new ATOM 0 HA ILE A 33 3.072 -9.865 -1.943 1.00 0.00 H new ATOM 0 HB ILE A 33 4.646 -8.612 -0.253 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.523 -10.518 -1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.786 -10.729 0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.575 -9.514 2.059 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.101 -8.607 1.642 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.078 -10.387 1.653 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.034 -12.799 -0.574 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.827 -12.203 0.590 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.561 -11.990 -1.157 1.00 0.00 H new ATOM 482 N CYS A 34 1.457 -11.484 -1.208 1.00 0.00 N ATOM 483 CA CYS A 34 0.488 -12.480 -0.797 1.00 0.00 C ATOM 484 C CYS A 34 1.209 -13.565 -0.013 1.00 0.00 C ATOM 485 O CYS A 34 1.770 -14.471 -0.609 1.00 0.00 O ATOM 486 CB CYS A 34 -0.194 -13.100 -2.014 1.00 0.00 C ATOM 487 SG CYS A 34 -1.301 -14.471 -1.629 1.00 0.00 S ATOM 0 H CYS A 34 1.860 -11.639 -2.132 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.274 -12.007 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.760 -12.326 -2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.572 -13.451 -2.705 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.079 -14.699 -2.645 1.00 0.00 H new ATOM 493 N PRO A 35 1.199 -13.499 1.328 1.00 0.00 N ATOM 494 CA PRO A 35 1.873 -14.478 2.190 1.00 0.00 C ATOM 495 C PRO A 35 1.731 -15.925 1.722 1.00 0.00 C ATOM 496 O PRO A 35 2.465 -16.801 2.178 1.00 0.00 O ATOM 497 CB PRO A 35 1.192 -14.286 3.558 1.00 0.00 C ATOM 498 CG PRO A 35 0.119 -13.265 3.343 1.00 0.00 C ATOM 499 CD PRO A 35 0.524 -12.482 2.130 1.00 0.00 C ATOM 0 HA PRO A 35 2.950 -14.309 2.196 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.771 -15.224 3.920 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.908 -13.948 4.307 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.849 -13.743 3.192 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.021 -12.614 4.212 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.336 -12.057 1.612 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.186 -11.653 2.381 1.00 0.00 H new ATOM 507 N GLU A 36 0.777 -16.183 0.844 1.00 0.00 N ATOM 508 CA GLU A 36 0.537 -17.528 0.360 1.00 0.00 C ATOM 509 C GLU A 36 1.402 -17.842 -0.854 1.00 0.00 C ATOM 510 O GLU A 36 2.305 -18.669 -0.781 1.00 0.00 O ATOM 511 CB GLU A 36 -0.944 -17.690 0.029 1.00 0.00 C ATOM 512 CG GLU A 36 -1.749 -18.331 1.145 1.00 0.00 C ATOM 513 CD GLU A 36 -1.301 -19.748 1.447 1.00 0.00 C ATOM 514 OE1 GLU A 36 -1.107 -20.523 0.489 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.146 -20.081 2.641 1.00 0.00 O ATOM 0 H GLU A 36 0.156 -15.476 0.452 1.00 0.00 H new ATOM 0 HA GLU A 36 0.810 -18.236 1.142 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.367 -16.711 -0.196 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.042 -18.295 -0.872 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.659 -17.725 2.047 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.804 -18.338 0.870 1.00 0.00 H new ATOM 522 N CYS A 37 1.173 -17.136 -1.951 1.00 0.00 N ATOM 523 CA CYS A 37 1.989 -17.327 -3.147 1.00 0.00 C ATOM 524 C CYS A 37 3.156 -16.368 -3.069 1.00 0.00 C ATOM 525 O CYS A 37 4.185 -16.544 -3.714 1.00 0.00 O ATOM 526 CB CYS A 37 1.190 -17.066 -4.428 1.00 0.00 C ATOM 527 SG CYS A 37 0.226 -15.537 -4.407 1.00 0.00 S ATOM 0 H CYS A 37 0.439 -16.433 -2.041 1.00 0.00 H new ATOM 0 HA CYS A 37 2.330 -18.361 -3.185 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.879 -17.035 -5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.515 -17.905 -4.598 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.244 -15.337 -3.212 1.00 0.00 H new ATOM 533 N GLY A 38 2.950 -15.350 -2.251 1.00 0.00 N ATOM 534 CA GLY A 38 3.925 -14.326 -2.026 1.00 0.00 C ATOM 535 C GLY A 38 4.124 -13.443 -3.232 1.00 0.00 C ATOM 536 O GLY A 38 5.235 -13.003 -3.530 1.00 0.00 O ATOM 0 H GLY A 38 2.087 -15.220 -1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.616 -13.714 -1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.875 -14.787 -1.756 1.00 0.00 H new ATOM 540 N LEU A 39 3.025 -13.195 -3.918 1.00 0.00 N ATOM 541 CA LEU A 39 3.016 -12.367 -5.108 1.00 0.00 C ATOM 542 C LEU A 39 3.025 -10.901 -4.731 1.00 0.00 C ATOM 543 O LEU A 39 2.541 -10.527 -3.664 1.00 0.00 O ATOM 544 CB LEU A 39 1.765 -12.667 -5.926 1.00 0.00 C ATOM 545 CG LEU A 39 0.548 -11.817 -5.549 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.335 -10.733 -6.576 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.697 -12.665 -5.398 1.00 0.00 C ATOM 0 H LEU A 39 2.109 -13.564 -3.664 1.00 0.00 H new ATOM 0 HA LEU A 39 3.907 -12.588 -5.696 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.989 -12.512 -6.981 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.510 -13.720 -5.806 1.00 0.00 H new ATOM 0 HG LEU A 39 0.745 -11.354 -4.582 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.533 -10.134 -6.299 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.217 -10.095 -6.620 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.166 -11.186 -7.553 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.540 -12.029 -5.130 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.909 -13.171 -6.340 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.539 -13.407 -4.615 1.00 0.00 H new ATOM 559 N VAL A 40 3.603 -10.084 -5.588 1.00 0.00 N ATOM 560 CA VAL A 40 3.703 -8.672 -5.315 1.00 0.00 C ATOM 561 C VAL A 40 2.995 -7.829 -6.359 1.00 0.00 C ATOM 562 O VAL A 40 3.321 -7.874 -7.545 1.00 0.00 O ATOM 563 CB VAL A 40 5.174 -8.264 -5.208 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.332 -7.091 -4.256 1.00 0.00 C ATOM 565 CG2 VAL A 40 5.996 -9.459 -4.748 1.00 0.00 C ATOM 0 H VAL A 40 4.009 -10.377 -6.477 1.00 0.00 H new ATOM 0 HA VAL A 40 3.203 -8.487 -4.365 1.00 0.00 H new ATOM 0 HB VAL A 40 5.535 -7.946 -6.186 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.384 -6.814 -4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.755 -6.243 -4.625 1.00 0.00 H new ATOM 0 HG13 VAL A 40 4.970 -7.373 -3.267 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.045 -9.171 -4.671 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.639 -9.793 -3.774 1.00 0.00 H new ATOM 0 HG23 VAL A 40 5.894 -10.270 -5.469 1.00 0.00 H new ATOM 575 N VAL A 41 2.034 -7.041 -5.892 1.00 0.00 N ATOM 576 CA VAL A 41 1.277 -6.154 -6.757 1.00 0.00 C ATOM 577 C VAL A 41 1.344 -4.726 -6.227 1.00 0.00 C ATOM 578 O VAL A 41 1.115 -4.489 -5.043 1.00 0.00 O ATOM 579 CB VAL A 41 -0.209 -6.564 -6.850 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.982 -5.601 -7.741 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.355 -7.989 -7.348 1.00 0.00 C ATOM 0 H VAL A 41 1.761 -7.001 -4.910 1.00 0.00 H new ATOM 0 HA VAL A 41 1.723 -6.222 -7.749 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.631 -6.515 -5.846 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.026 -5.910 -7.791 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.921 -4.594 -7.328 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.553 -5.608 -8.743 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.412 -8.249 -7.403 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.092 -8.076 -8.338 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.150 -8.668 -6.661 1.00 0.00 H new