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 -155:sc= -2.27 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -5.02! C(o=-15!,f=-18!) USER MOD Set 1.3: A 34 CYS SG : rot 172:sc= -2.55 USER MOD Set 1.4: A 37 CYS SG : rot -46:sc= -5.11! USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 MET CE :methyl -152:sc= -0.0738 (180deg=-0.97) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.754 -11.881 -2.860 1.00 0.00 N ATOM 199 CA CYS A 15 -5.004 -12.557 -3.911 1.00 0.00 C ATOM 200 C CYS A 15 -5.956 -13.171 -4.933 1.00 0.00 C ATOM 201 O CYS A 15 -6.974 -13.756 -4.564 1.00 0.00 O ATOM 202 CB CYS A 15 -4.146 -13.660 -3.303 1.00 0.00 C ATOM 203 SG CYS A 15 -3.051 -14.494 -4.474 1.00 0.00 S ATOM 0 HA CYS A 15 -4.368 -11.825 -4.409 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.542 -13.233 -2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.801 -14.402 -2.847 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.782 -15.690 -4.040 1.00 0.00 H new ATOM 209 N PRO A 16 -5.637 -13.068 -6.233 1.00 0.00 N ATOM 210 CA PRO A 16 -6.476 -13.639 -7.290 1.00 0.00 C ATOM 211 C PRO A 16 -6.632 -15.150 -7.141 1.00 0.00 C ATOM 212 O PRO A 16 -7.586 -15.738 -7.649 1.00 0.00 O ATOM 213 CB PRO A 16 -5.719 -13.302 -8.581 1.00 0.00 C ATOM 214 CG PRO A 16 -4.323 -13.014 -8.147 1.00 0.00 C ATOM 215 CD PRO A 16 -4.442 -12.405 -6.781 1.00 0.00 C ATOM 0 HA PRO A 16 -7.490 -13.239 -7.266 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.750 -14.134 -9.285 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.161 -12.442 -9.084 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.725 -13.925 -8.119 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.831 -12.331 -8.839 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.558 -12.598 -6.173 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -4.566 -11.323 -6.830 1.00 0.00 H new ATOM 223 N ASN A 17 -5.689 -15.774 -6.439 1.00 0.00 N ATOM 224 CA ASN A 17 -5.722 -17.216 -6.223 1.00 0.00 C ATOM 225 C ASN A 17 -5.807 -17.554 -4.734 1.00 0.00 C ATOM 226 O ASN A 17 -6.025 -18.708 -4.366 1.00 0.00 O ATOM 227 CB ASN A 17 -4.484 -17.873 -6.838 1.00 0.00 C ATOM 228 CG ASN A 17 -4.797 -18.602 -8.130 1.00 0.00 C ATOM 229 OD1 ASN A 17 -4.475 -18.125 -9.219 1.00 0.00 O ATOM 230 ND2 ASN A 17 -5.430 -19.763 -8.017 1.00 0.00 N ATOM 0 H ASN A 17 -4.893 -15.302 -6.010 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.615 -17.606 -6.711 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.728 -17.111 -7.028 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.056 -18.575 -6.123 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.669 -20.297 -8.853 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.678 -20.121 -7.095 1.00 0.00 H new ATOM 237 N HIS A 18 -5.650 -16.546 -3.878 1.00 0.00 N ATOM 238 CA HIS A 18 -5.729 -16.756 -2.438 1.00 0.00 C ATOM 239 C HIS A 18 -6.679 -15.750 -1.791 1.00 0.00 C ATOM 240 O HIS A 18 -6.259 -14.677 -1.357 1.00 0.00 O ATOM 241 CB HIS A 18 -4.356 -16.640 -1.775 1.00 0.00 C ATOM 242 CG HIS A 18 -3.371 -17.700 -2.161 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.150 -17.410 -2.730 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.400 -19.043 -2.000 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.466 -18.526 -2.897 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.203 -19.533 -2.463 1.00 0.00 N ATOM 0 H HIS A 18 -5.468 -15.582 -4.157 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.109 -17.767 -2.287 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.933 -15.666 -2.021 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.489 -16.666 -0.693 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.212 -19.622 -1.585 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.474 -18.603 -3.317 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.928 -20.515 -2.470 1.00 0.00 H new ATOM 255 N PRO A 19 -7.975 -16.084 -1.703 1.00 0.00 N ATOM 256 CA PRO A 19 -8.970 -15.199 -1.095 1.00 0.00 C ATOM 257 C PRO A 19 -8.635 -14.885 0.359 1.00 0.00 C ATOM 258 O PRO A 19 -8.853 -13.769 0.830 1.00 0.00 O ATOM 259 CB PRO A 19 -10.279 -15.994 -1.186 1.00 0.00 C ATOM 260 CG PRO A 19 -9.870 -17.407 -1.427 1.00 0.00 C ATOM 261 CD PRO A 19 -8.570 -17.343 -2.175 1.00 0.00 C ATOM 0 HA PRO A 19 -9.019 -14.234 -1.599 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.858 -15.904 -0.267 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.908 -15.624 -1.996 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.752 -17.944 -0.486 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.626 -17.938 -2.005 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.933 -18.199 -1.951 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.726 -17.336 -3.254 1.00 0.00 H new ATOM 269 N ASP A 20 -8.109 -15.880 1.067 1.00 0.00 N ATOM 270 CA ASP A 20 -7.749 -15.716 2.470 1.00 0.00 C ATOM 271 C ASP A 20 -6.397 -15.020 2.625 1.00 0.00 C ATOM 272 O ASP A 20 -6.180 -14.275 3.582 1.00 0.00 O ATOM 273 CB ASP A 20 -7.717 -17.078 3.170 1.00 0.00 C ATOM 274 CG ASP A 20 -8.746 -17.184 4.279 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.886 -16.715 4.078 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.412 -17.736 5.348 1.00 0.00 O ATOM 0 H ASP A 20 -7.923 -16.810 0.691 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.507 -15.087 2.935 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.895 -17.864 2.437 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.723 -17.247 3.584 1.00 0.00 H new ATOM 281 N ALA A 21 -5.490 -15.265 1.684 1.00 0.00 N ATOM 282 CA ALA A 21 -4.162 -14.662 1.724 1.00 0.00 C ATOM 283 C ALA A 21 -4.229 -13.170 1.410 1.00 0.00 C ATOM 284 O ALA A 21 -4.163 -12.759 0.251 1.00 0.00 O ATOM 285 CB ALA A 21 -3.243 -15.379 0.758 1.00 0.00 C ATOM 0 H ALA A 21 -5.651 -15.877 0.884 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.761 -14.767 2.732 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.253 -14.924 0.792 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.170 -16.430 1.038 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.644 -15.300 -0.252 1.00 0.00 H new ATOM 291 N ILE A 22 -4.409 -12.387 2.466 1.00 0.00 N ATOM 292 CA ILE A 22 -4.546 -10.935 2.355 1.00 0.00 C ATOM 293 C ILE A 22 -3.254 -10.218 1.973 1.00 0.00 C ATOM 294 O ILE A 22 -2.587 -9.634 2.829 1.00 0.00 O ATOM 295 CB ILE A 22 -5.087 -10.314 3.659 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.193 -11.181 4.271 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.604 -8.913 3.387 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.418 -11.314 3.393 1.00 0.00 C ATOM 0 H ILE A 22 -4.464 -12.737 3.423 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.259 -10.790 1.543 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.269 -10.262 4.378 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.793 -12.174 4.474 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.488 -10.754 5.229 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.985 -8.480 4.312 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.793 -8.294 3.003 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.406 -8.958 2.650 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.157 -11.941 3.892 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.844 -10.327 3.210 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.137 -11.770 2.443 1.00 0.00 H new ATOM 310 N LEU A 23 -2.920 -10.257 0.676 1.00 0.00 N ATOM 311 CA LEU A 23 -1.716 -9.590 0.164 1.00 0.00 C ATOM 312 C LEU A 23 -1.351 -8.409 1.051 1.00 0.00 C ATOM 313 O LEU A 23 -2.033 -7.389 1.063 1.00 0.00 O ATOM 314 CB LEU A 23 -1.910 -9.098 -1.269 1.00 0.00 C ATOM 315 CG LEU A 23 -1.381 -10.030 -2.351 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.438 -11.062 -2.680 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.971 -9.232 -3.584 1.00 0.00 C ATOM 0 H LEU A 23 -3.466 -10.742 -0.036 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.910 -10.324 0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.974 -8.936 -1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.419 -8.130 -1.374 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.493 -10.548 -1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.064 -11.732 -3.454 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.675 -11.638 -1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.337 -10.560 -3.037 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.595 -9.912 -4.349 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.835 -8.692 -3.972 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.190 -8.521 -3.314 1.00 0.00 H new ATOM 329 N VAL A 24 -0.294 -8.568 1.816 1.00 0.00 N ATOM 330 CA VAL A 24 0.136 -7.530 2.734 1.00 0.00 C ATOM 331 C VAL A 24 0.821 -6.379 2.009 1.00 0.00 C ATOM 332 O VAL A 24 1.211 -6.500 0.852 1.00 0.00 O ATOM 333 CB VAL A 24 1.060 -8.116 3.811 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.171 -7.176 5.003 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.533 -9.480 4.234 1.00 0.00 C ATOM 0 H VAL A 24 0.286 -9.407 1.823 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.755 -7.127 3.215 1.00 0.00 H new ATOM 0 HB VAL A 24 2.062 -8.234 3.399 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.831 -7.614 5.752 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.578 -6.220 4.675 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.183 -7.020 5.437 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.186 -9.901 4.999 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.475 -9.372 4.636 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.510 -10.145 3.371 1.00 0.00 H new ATOM 345 N GLU A 25 0.947 -5.264 2.710 1.00 0.00 N ATOM 346 CA GLU A 25 1.558 -4.077 2.167 1.00 0.00 C ATOM 347 C GLU A 25 3.056 -4.198 2.246 1.00 0.00 C ATOM 348 O GLU A 25 3.607 -4.615 3.262 1.00 0.00 O ATOM 349 CB GLU A 25 1.082 -2.833 2.917 1.00 0.00 C ATOM 350 CG GLU A 25 -0.183 -2.224 2.335 1.00 0.00 C ATOM 351 CD GLU A 25 0.090 -0.971 1.526 1.00 0.00 C ATOM 352 OE1 GLU A 25 0.663 -0.015 2.088 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.270 -0.946 0.331 1.00 0.00 O ATOM 0 H GLU A 25 0.626 -5.163 3.673 1.00 0.00 H new ATOM 0 HA GLU A 25 1.263 -3.975 1.123 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.904 -3.093 3.961 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.875 -2.085 2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.678 -2.960 1.701 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.873 -1.986 3.145 1.00 0.00 H new ATOM 446 N MET A 32 2.438 -5.275 -2.808 1.00 0.00 N ATOM 447 CA MET A 32 1.550 -6.094 -2.013 1.00 0.00 C ATOM 448 C MET A 32 1.933 -7.567 -2.112 1.00 0.00 C ATOM 449 O MET A 32 1.913 -8.166 -3.179 1.00 0.00 O ATOM 450 CB MET A 32 0.138 -5.870 -2.499 1.00 0.00 C ATOM 451 CG MET A 32 -0.406 -4.499 -2.136 1.00 0.00 C ATOM 452 SD MET A 32 -2.148 -4.543 -1.671 1.00 0.00 S ATOM 453 CE MET A 32 -2.819 -5.584 -2.965 1.00 0.00 C ATOM 0 HA MET A 32 1.628 -5.812 -0.963 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.109 -5.991 -3.582 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.512 -6.636 -2.075 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.176 -4.088 -1.311 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.277 -3.825 -2.983 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.864 -5.326 -3.134 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.254 -5.431 -3.885 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.748 -6.629 -2.665 1.00 0.00 H new ATOM 463 N ILE A 33 2.357 -8.122 -1.005 1.00 0.00 N ATOM 464 CA ILE A 33 2.822 -9.489 -0.967 1.00 0.00 C ATOM 465 C ILE A 33 1.777 -10.445 -0.419 1.00 0.00 C ATOM 466 O ILE A 33 1.298 -10.290 0.702 1.00 0.00 O ATOM 467 CB ILE A 33 4.103 -9.538 -0.110 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.140 -10.474 -0.712 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.786 -9.933 1.316 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.645 -11.876 -0.885 1.00 0.00 C ATOM 0 H ILE A 33 2.390 -7.642 -0.106 1.00 0.00 H new ATOM 0 HA ILE A 33 3.027 -9.815 -1.986 1.00 0.00 H new ATOM 0 HB ILE A 33 4.529 -8.535 -0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.452 -10.084 -1.681 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.023 -10.484 -0.074 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.706 -9.960 1.899 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.102 -9.205 1.752 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.321 -10.919 1.326 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.435 -12.490 -1.319 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.360 -12.284 0.085 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.779 -11.877 -1.547 1.00 0.00 H new ATOM 482 N CYS A 34 1.461 -11.459 -1.209 1.00 0.00 N ATOM 483 CA CYS A 34 0.526 -12.469 -0.787 1.00 0.00 C ATOM 484 C CYS A 34 1.283 -13.524 0.002 1.00 0.00 C ATOM 485 O CYS A 34 1.883 -14.406 -0.592 1.00 0.00 O ATOM 486 CB CYS A 34 -0.124 -13.127 -1.995 1.00 0.00 C ATOM 487 SG CYS A 34 -1.371 -14.356 -1.576 1.00 0.00 S ATOM 0 H CYS A 34 1.843 -11.597 -2.145 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.251 -12.011 -0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.582 -12.355 -2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.650 -13.601 -2.598 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.981 -14.742 -2.657 1.00 0.00 H new ATOM 493 N PRO A 35 1.271 -13.461 1.343 1.00 0.00 N ATOM 494 CA PRO A 35 1.987 -14.422 2.192 1.00 0.00 C ATOM 495 C PRO A 35 1.794 -15.875 1.768 1.00 0.00 C ATOM 496 O PRO A 35 2.507 -16.761 2.235 1.00 0.00 O ATOM 497 CB PRO A 35 1.394 -14.190 3.593 1.00 0.00 C ATOM 498 CG PRO A 35 0.264 -13.230 3.405 1.00 0.00 C ATOM 499 CD PRO A 35 0.564 -12.467 2.149 1.00 0.00 C ATOM 0 HA PRO A 35 3.064 -14.263 2.133 1.00 0.00 H new ATOM 0 HB2 PRO A 35 1.043 -15.126 4.029 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.143 -13.783 4.272 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.685 -13.759 3.321 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.180 -12.557 4.258 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.344 -12.117 1.659 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.179 -11.589 2.344 1.00 0.00 H new ATOM 507 N GLU A 36 0.833 -16.123 0.890 1.00 0.00 N ATOM 508 CA GLU A 36 0.559 -17.472 0.431 1.00 0.00 C ATOM 509 C GLU A 36 1.400 -17.820 -0.785 1.00 0.00 C ATOM 510 O GLU A 36 2.282 -18.668 -0.713 1.00 0.00 O ATOM 511 CB GLU A 36 -0.927 -17.628 0.109 1.00 0.00 C ATOM 512 CG GLU A 36 -1.792 -17.940 1.318 1.00 0.00 C ATOM 513 CD GLU A 36 -1.249 -19.075 2.160 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.364 -18.820 3.004 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.711 -20.216 1.977 1.00 0.00 O ATOM 0 H GLU A 36 0.232 -15.407 0.483 1.00 0.00 H new ATOM 0 HA GLU A 36 0.824 -18.162 1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.286 -16.709 -0.354 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.047 -18.424 -0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.878 -17.046 1.936 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.797 -18.194 0.982 1.00 0.00 H new ATOM 522 N CYS A 37 1.185 -17.117 -1.885 1.00 0.00 N ATOM 523 CA CYS A 37 1.987 -17.347 -3.081 1.00 0.00 C ATOM 524 C CYS A 37 3.167 -16.408 -3.030 1.00 0.00 C ATOM 525 O CYS A 37 4.202 -16.632 -3.653 1.00 0.00 O ATOM 526 CB CYS A 37 1.182 -17.096 -4.362 1.00 0.00 C ATOM 527 SG CYS A 37 0.220 -15.566 -4.353 1.00 0.00 S ATOM 0 H CYS A 37 0.473 -16.392 -1.978 1.00 0.00 H new ATOM 0 HA CYS A 37 2.310 -18.388 -3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.868 -17.074 -5.209 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.505 -17.935 -4.521 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.419 -15.462 -3.226 1.00 0.00 H new ATOM 533 N GLY A 38 2.967 -15.350 -2.265 1.00 0.00 N ATOM 534 CA GLY A 38 3.953 -14.332 -2.075 1.00 0.00 C ATOM 535 C GLY A 38 4.157 -13.503 -3.318 1.00 0.00 C ATOM 536 O GLY A 38 5.281 -13.160 -3.686 1.00 0.00 O ATOM 0 H GLY A 38 2.099 -15.183 -1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.651 -13.684 -1.253 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.898 -14.792 -1.787 1.00 0.00 H new ATOM 540 N LEU A 39 3.045 -13.185 -3.957 1.00 0.00 N ATOM 541 CA LEU A 39 3.031 -12.391 -5.169 1.00 0.00 C ATOM 542 C LEU A 39 3.119 -10.912 -4.823 1.00 0.00 C ATOM 543 O LEU A 39 2.721 -10.510 -3.733 1.00 0.00 O ATOM 544 CB LEU A 39 1.741 -12.665 -5.928 1.00 0.00 C ATOM 545 CG LEU A 39 0.555 -11.821 -5.463 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.365 -10.648 -6.389 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.710 -12.650 -5.376 1.00 0.00 C ATOM 0 H LEU A 39 2.118 -13.474 -3.645 1.00 0.00 H new ATOM 0 HA LEU A 39 3.887 -12.659 -5.789 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.910 -12.482 -6.989 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.487 -13.720 -5.823 1.00 0.00 H new ATOM 0 HG LEU A 39 0.770 -11.448 -4.462 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.482 -10.051 -6.051 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.265 -10.034 -6.387 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.174 -11.009 -7.399 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.535 -12.021 -5.043 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.942 -13.063 -6.357 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.564 -13.463 -4.665 1.00 0.00 H new ATOM 559 N VAL A 40 3.658 -10.113 -5.737 1.00 0.00 N ATOM 560 CA VAL A 40 3.813 -8.693 -5.493 1.00 0.00 C ATOM 561 C VAL A 40 3.003 -7.845 -6.463 1.00 0.00 C ATOM 562 O VAL A 40 3.258 -7.836 -7.667 1.00 0.00 O ATOM 563 CB VAL A 40 5.292 -8.280 -5.579 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.453 -6.790 -5.331 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.128 -9.085 -4.596 1.00 0.00 C ATOM 0 H VAL A 40 3.992 -10.427 -6.648 1.00 0.00 H new ATOM 0 HA VAL A 40 3.436 -8.513 -4.486 1.00 0.00 H new ATOM 0 HB VAL A 40 5.648 -8.493 -6.587 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.507 -6.522 -5.397 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.890 -6.234 -6.080 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.078 -6.544 -4.338 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.172 -8.780 -4.671 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.769 -8.907 -3.582 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.043 -10.146 -4.830 1.00 0.00 H new ATOM 575 N VAL A 41 2.048 -7.107 -5.914 1.00 0.00 N ATOM 576 CA VAL A 41 1.216 -6.217 -6.706 1.00 0.00 C ATOM 577 C VAL A 41 1.237 -4.821 -6.103 1.00 0.00 C ATOM 578 O VAL A 41 1.058 -4.657 -4.899 1.00 0.00 O ATOM 579 CB VAL A 41 -0.253 -6.683 -6.776 1.00 0.00 C ATOM 580 CG1 VAL A 41 -1.112 -5.679 -7.527 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.358 -8.050 -7.419 1.00 0.00 C ATOM 0 H VAL A 41 1.831 -7.109 -4.917 1.00 0.00 H new ATOM 0 HA VAL A 41 1.628 -6.221 -7.715 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.625 -6.753 -5.754 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.142 -6.034 -7.560 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.076 -4.716 -7.017 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.734 -5.565 -8.543 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.404 -8.355 -7.456 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.044 -8.008 -8.431 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.210 -8.772 -6.833 1.00 0.00 H new