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 -148:sc= -1.9 USER MOD Set 1.2: A 18 HIS : no HD1:sc= -5.88! C(o=-15!,f=-18!) USER MOD Set 1.3: A 34 CYS SG : rot 174:sc= -2.16 USER MOD Set 1.4: A 37 CYS SG : rot -80:sc= -4.71! USER MOD Single : A 17 ASN : amide:sc= -0.0215 X(o=-0.021,f=-0.28) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.888 -11.852 -3.107 1.00 0.00 N ATOM 199 CA CYS A 15 -5.223 -12.656 -4.124 1.00 0.00 C ATOM 200 C CYS A 15 -6.232 -13.467 -4.935 1.00 0.00 C ATOM 201 O CYS A 15 -7.146 -14.067 -4.373 1.00 0.00 O ATOM 202 CB CYS A 15 -4.227 -13.606 -3.459 1.00 0.00 C ATOM 203 SG CYS A 15 -2.971 -14.276 -4.574 1.00 0.00 S ATOM 0 HA CYS A 15 -4.700 -11.981 -4.801 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.729 -13.079 -2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.777 -14.434 -3.012 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.641 -15.473 -4.187 1.00 0.00 H new ATOM 209 N PRO A 16 -6.072 -13.510 -6.270 1.00 0.00 N ATOM 210 CA PRO A 16 -6.971 -14.270 -7.143 1.00 0.00 C ATOM 211 C PRO A 16 -6.852 -15.776 -6.914 1.00 0.00 C ATOM 212 O PRO A 16 -7.761 -16.538 -7.247 1.00 0.00 O ATOM 213 CB PRO A 16 -6.499 -13.904 -8.553 1.00 0.00 C ATOM 214 CG PRO A 16 -5.078 -13.497 -8.382 1.00 0.00 C ATOM 215 CD PRO A 16 -5.002 -12.838 -7.034 1.00 0.00 C ATOM 0 HA PRO A 16 -8.018 -14.031 -6.959 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.589 -14.751 -9.233 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.095 -13.094 -8.972 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.415 -14.360 -8.433 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.770 -12.811 -9.171 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.026 -12.980 -6.570 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.169 -11.763 -7.101 1.00 0.00 H new ATOM 223 N ASN A 17 -5.727 -16.196 -6.338 1.00 0.00 N ATOM 224 CA ASN A 17 -5.485 -17.608 -6.059 1.00 0.00 C ATOM 225 C ASN A 17 -5.483 -17.876 -4.554 1.00 0.00 C ATOM 226 O ASN A 17 -5.573 -19.025 -4.121 1.00 0.00 O ATOM 227 CB ASN A 17 -4.152 -18.047 -6.670 1.00 0.00 C ATOM 228 CG ASN A 17 -4.335 -18.874 -7.926 1.00 0.00 C ATOM 229 OD1 ASN A 17 -5.239 -18.622 -8.723 1.00 0.00 O ATOM 230 ND2 ASN A 17 -3.475 -19.868 -8.111 1.00 0.00 N ATOM 0 H ASN A 17 -4.968 -15.576 -6.055 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.292 -18.186 -6.509 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.555 -17.165 -6.903 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.592 -18.626 -5.936 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.548 -20.458 -8.940 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.741 -20.041 -7.425 1.00 0.00 H new ATOM 237 N HIS A 18 -5.386 -16.811 -3.763 1.00 0.00 N ATOM 238 CA HIS A 18 -5.379 -16.937 -2.311 1.00 0.00 C ATOM 239 C HIS A 18 -6.384 -15.973 -1.681 1.00 0.00 C ATOM 240 O HIS A 18 -6.033 -14.852 -1.313 1.00 0.00 O ATOM 241 CB HIS A 18 -3.984 -16.652 -1.752 1.00 0.00 C ATOM 242 CG HIS A 18 -2.937 -17.634 -2.178 1.00 0.00 C ATOM 243 ND1 HIS A 18 -1.729 -17.250 -2.716 1.00 0.00 N ATOM 244 CD2 HIS A 18 -2.900 -18.984 -2.099 1.00 0.00 C ATOM 245 CE1 HIS A 18 -0.989 -18.320 -2.945 1.00 0.00 C ATOM 246 NE2 HIS A 18 -1.677 -19.385 -2.582 1.00 0.00 N ATOM 0 H HIS A 18 -5.311 -15.853 -4.104 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.662 -17.960 -2.063 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.677 -15.654 -2.064 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.036 -16.644 -0.663 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.684 -19.626 -1.726 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.009 -18.322 -3.359 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -1.354 -20.350 -2.649 1.00 0.00 H new ATOM 255 N PRO A 19 -7.650 -16.395 -1.543 1.00 0.00 N ATOM 256 CA PRO A 19 -8.696 -15.558 -0.951 1.00 0.00 C ATOM 257 C PRO A 19 -8.363 -15.157 0.479 1.00 0.00 C ATOM 258 O PRO A 19 -8.638 -14.035 0.901 1.00 0.00 O ATOM 259 CB PRO A 19 -9.946 -16.445 -0.987 1.00 0.00 C ATOM 260 CG PRO A 19 -9.438 -17.836 -1.165 1.00 0.00 C ATOM 261 CD PRO A 19 -8.160 -17.716 -1.942 1.00 0.00 C ATOM 0 HA PRO A 19 -8.820 -14.620 -1.492 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.521 -16.351 -0.066 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.607 -16.160 -1.806 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.264 -18.314 -0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.163 -18.450 -1.699 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.459 -18.512 -1.690 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.335 -17.773 -3.016 1.00 0.00 H new ATOM 269 N ASP A 20 -7.771 -16.085 1.222 1.00 0.00 N ATOM 270 CA ASP A 20 -7.402 -15.832 2.608 1.00 0.00 C ATOM 271 C ASP A 20 -6.168 -14.938 2.697 1.00 0.00 C ATOM 272 O ASP A 20 -6.085 -14.066 3.561 1.00 0.00 O ATOM 273 CB ASP A 20 -7.145 -17.152 3.335 1.00 0.00 C ATOM 274 CG ASP A 20 -8.423 -17.789 3.844 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.008 -17.254 4.810 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.840 -18.819 3.277 1.00 0.00 O ATOM 0 H ASP A 20 -7.537 -17.019 0.887 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.232 -15.314 3.088 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.641 -17.844 2.660 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.471 -16.977 4.173 1.00 0.00 H new ATOM 281 N ALA A 21 -5.210 -15.162 1.801 1.00 0.00 N ATOM 282 CA ALA A 21 -3.984 -14.373 1.784 1.00 0.00 C ATOM 283 C ALA A 21 -4.252 -12.951 1.307 1.00 0.00 C ATOM 284 O ALA A 21 -4.240 -12.672 0.107 1.00 0.00 O ATOM 285 CB ALA A 21 -2.945 -15.041 0.906 1.00 0.00 C ATOM 0 H ALA A 21 -5.260 -15.882 1.080 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.601 -14.317 2.803 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.034 -14.443 0.901 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.724 -16.035 1.295 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.328 -15.126 -0.111 1.00 0.00 H new ATOM 291 N ILE A 22 -4.517 -12.067 2.260 1.00 0.00 N ATOM 292 CA ILE A 22 -4.821 -10.671 1.960 1.00 0.00 C ATOM 293 C ILE A 22 -3.568 -9.858 1.635 1.00 0.00 C ATOM 294 O ILE A 22 -3.193 -8.960 2.387 1.00 0.00 O ATOM 295 CB ILE A 22 -5.577 -9.989 3.121 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.610 -10.941 3.729 1.00 0.00 C ATOM 297 CG2 ILE A 22 -6.252 -8.717 2.632 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.603 -11.481 2.722 1.00 0.00 C ATOM 0 H ILE A 22 -4.528 -12.293 3.255 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.459 -10.691 1.077 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.856 -9.729 3.896 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.090 -11.776 4.198 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.152 -10.420 4.518 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.782 -8.245 3.459 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.499 -8.031 2.245 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.960 -8.962 1.840 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.304 -12.148 3.224 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.150 -10.653 2.270 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.071 -12.031 1.946 1.00 0.00 H new ATOM 310 N LEU A 23 -2.939 -10.186 0.495 1.00 0.00 N ATOM 311 CA LEU A 23 -1.724 -9.498 0.030 1.00 0.00 C ATOM 312 C LEU A 23 -1.382 -8.321 0.929 1.00 0.00 C ATOM 313 O LEU A 23 -2.019 -7.273 0.874 1.00 0.00 O ATOM 314 CB LEU A 23 -1.890 -9.012 -1.412 1.00 0.00 C ATOM 315 CG LEU A 23 -1.357 -9.965 -2.481 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.477 -10.861 -2.991 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.719 -9.184 -3.625 1.00 0.00 C ATOM 0 H LEU A 23 -3.256 -10.930 -0.126 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.906 -10.218 0.070 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.949 -8.835 -1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.383 -8.053 -1.517 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.588 -10.597 -2.036 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.085 -11.536 -3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.882 -11.444 -2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.267 -10.246 -3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.345 -9.880 -4.376 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.463 -8.527 -4.076 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.108 -8.586 -3.241 1.00 0.00 H new ATOM 329 N VAL A 24 -0.400 -8.514 1.779 1.00 0.00 N ATOM 330 CA VAL A 24 -0.003 -7.481 2.713 1.00 0.00 C ATOM 331 C VAL A 24 0.825 -6.401 2.040 1.00 0.00 C ATOM 332 O VAL A 24 1.312 -6.571 0.926 1.00 0.00 O ATOM 333 CB VAL A 24 0.753 -8.093 3.899 1.00 0.00 C ATOM 334 CG1 VAL A 24 0.815 -7.118 5.065 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.069 -9.394 4.302 1.00 0.00 C ATOM 0 H VAL A 24 0.140 -9.377 1.844 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.910 -7.005 3.087 1.00 0.00 H new ATOM 0 HB VAL A 24 1.781 -8.306 3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.356 -7.575 5.893 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.330 -6.210 4.753 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.197 -6.869 5.386 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.599 -9.838 5.145 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.962 -9.189 4.589 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.081 -10.087 3.461 1.00 0.00 H new ATOM 345 N GLU A 25 0.938 -5.274 2.720 1.00 0.00 N ATOM 346 CA GLU A 25 1.652 -4.130 2.213 1.00 0.00 C ATOM 347 C GLU A 25 3.114 -4.450 1.947 1.00 0.00 C ATOM 348 O GLU A 25 3.513 -5.612 1.862 1.00 0.00 O ATOM 349 CB GLU A 25 1.513 -2.967 3.204 1.00 0.00 C ATOM 350 CG GLU A 25 0.442 -1.962 2.808 1.00 0.00 C ATOM 351 CD GLU A 25 0.701 -1.330 1.454 1.00 0.00 C ATOM 352 OE1 GLU A 25 1.698 -1.705 0.802 1.00 0.00 O ATOM 353 OE2 GLU A 25 -0.097 -0.460 1.043 1.00 0.00 O ATOM 0 H GLU A 25 0.532 -5.132 3.645 1.00 0.00 H new ATOM 0 HA GLU A 25 1.215 -3.843 1.256 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.279 -3.366 4.191 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.471 -2.453 3.287 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.528 -2.459 2.792 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.387 -1.179 3.565 1.00 0.00 H new ATOM 446 N MET A 32 2.668 -4.789 -2.518 1.00 0.00 N ATOM 447 CA MET A 32 1.798 -5.685 -1.769 1.00 0.00 C ATOM 448 C MET A 32 2.197 -7.138 -2.000 1.00 0.00 C ATOM 449 O MET A 32 2.328 -7.569 -3.139 1.00 0.00 O ATOM 450 CB MET A 32 0.367 -5.462 -2.214 1.00 0.00 C ATOM 451 CG MET A 32 -0.274 -4.226 -1.604 1.00 0.00 C ATOM 452 SD MET A 32 -2.033 -4.102 -1.979 1.00 0.00 S ATOM 453 CE MET A 32 -2.655 -3.382 -0.462 1.00 0.00 C ATOM 0 HA MET A 32 1.893 -5.473 -0.704 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.342 -5.375 -3.300 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.227 -6.337 -1.950 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.137 -4.246 -0.523 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.236 -3.336 -1.973 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.733 -3.244 -0.540 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.434 -4.046 0.373 1.00 0.00 H new ATOM 0 HE3 MET A 32 -2.177 -2.417 -0.294 1.00 0.00 H new ATOM 463 N ILE A 33 2.421 -7.872 -0.919 1.00 0.00 N ATOM 464 CA ILE A 33 2.856 -9.261 -0.997 1.00 0.00 C ATOM 465 C ILE A 33 1.794 -10.224 -0.484 1.00 0.00 C ATOM 466 O ILE A 33 1.228 -10.026 0.588 1.00 0.00 O ATOM 467 CB ILE A 33 4.144 -9.418 -0.160 1.00 0.00 C ATOM 468 CG1 ILE A 33 4.713 -10.839 -0.242 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.886 -9.015 1.285 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.187 -11.787 0.821 1.00 0.00 C ATOM 0 H ILE A 33 2.307 -7.524 0.033 1.00 0.00 H new ATOM 0 HA ILE A 33 3.038 -9.507 -2.043 1.00 0.00 H new ATOM 0 HB ILE A 33 4.896 -8.751 -0.581 1.00 0.00 H new ATOM 0 HG12 ILE A 33 4.486 -11.252 -1.225 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.799 -10.788 -0.161 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.802 -9.130 1.864 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.563 -7.975 1.320 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.108 -9.651 1.707 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.641 -12.769 0.689 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.438 -11.401 1.809 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.104 -11.872 0.729 1.00 0.00 H new ATOM 482 N CYS A 34 1.555 -11.295 -1.233 1.00 0.00 N ATOM 483 CA CYS A 34 0.598 -12.304 -0.817 1.00 0.00 C ATOM 484 C CYS A 34 1.315 -13.317 0.052 1.00 0.00 C ATOM 485 O CYS A 34 1.946 -14.220 -0.468 1.00 0.00 O ATOM 486 CB CYS A 34 0.003 -13.003 -2.032 1.00 0.00 C ATOM 487 SG CYS A 34 -1.370 -14.109 -1.644 1.00 0.00 S ATOM 0 H CYS A 34 2.010 -11.483 -2.126 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.211 -11.832 -0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.340 -12.249 -2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.787 -13.574 -2.530 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.886 -14.564 -2.747 1.00 0.00 H new ATOM 493 N PRO A 35 1.225 -13.190 1.389 1.00 0.00 N ATOM 494 CA PRO A 35 1.888 -14.094 2.336 1.00 0.00 C ATOM 495 C PRO A 35 1.862 -15.557 1.905 1.00 0.00 C ATOM 496 O PRO A 35 2.641 -16.369 2.402 1.00 0.00 O ATOM 497 CB PRO A 35 1.095 -13.899 3.639 1.00 0.00 C ATOM 498 CG PRO A 35 0.005 -12.925 3.315 1.00 0.00 C ATOM 499 CD PRO A 35 0.464 -12.168 2.103 1.00 0.00 C ATOM 0 HA PRO A 35 2.949 -13.861 2.423 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.682 -14.845 3.990 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.737 -13.517 4.433 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.933 -13.443 3.118 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.174 -12.249 4.151 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.372 -11.793 1.513 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.080 -11.308 2.366 1.00 0.00 H new ATOM 507 N GLU A 36 0.955 -15.892 1.006 1.00 0.00 N ATOM 508 CA GLU A 36 0.815 -17.256 0.537 1.00 0.00 C ATOM 509 C GLU A 36 1.777 -17.533 -0.609 1.00 0.00 C ATOM 510 O GLU A 36 2.742 -18.272 -0.448 1.00 0.00 O ATOM 511 CB GLU A 36 -0.628 -17.497 0.107 1.00 0.00 C ATOM 512 CG GLU A 36 -1.485 -18.131 1.191 1.00 0.00 C ATOM 513 CD GLU A 36 -0.983 -19.499 1.603 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.453 -20.223 0.735 1.00 0.00 O ATOM 515 OE2 GLU A 36 -1.119 -19.848 2.795 1.00 0.00 O ATOM 0 H GLU A 36 0.301 -15.233 0.584 1.00 0.00 H new ATOM 0 HA GLU A 36 1.063 -17.941 1.348 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.074 -16.548 -0.189 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.634 -18.140 -0.773 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.504 -17.477 2.063 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.511 -18.217 0.834 1.00 0.00 H new ATOM 522 N CYS A 37 1.563 -16.886 -1.745 1.00 0.00 N ATOM 523 CA CYS A 37 2.474 -17.048 -2.874 1.00 0.00 C ATOM 524 C CYS A 37 3.551 -15.998 -2.756 1.00 0.00 C ATOM 525 O CYS A 37 4.630 -16.119 -3.326 1.00 0.00 O ATOM 526 CB CYS A 37 1.757 -16.904 -4.223 1.00 0.00 C ATOM 527 SG CYS A 37 0.611 -15.509 -4.321 1.00 0.00 S ATOM 0 H CYS A 37 0.780 -16.253 -1.911 1.00 0.00 H new ATOM 0 HA CYS A 37 2.895 -18.053 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.506 -16.798 -5.008 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.208 -17.823 -4.428 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.514 -15.831 -3.754 1.00 0.00 H new ATOM 533 N GLY A 38 3.217 -14.966 -1.996 1.00 0.00 N ATOM 534 CA GLY A 38 4.105 -13.864 -1.755 1.00 0.00 C ATOM 535 C GLY A 38 4.302 -13.014 -2.980 1.00 0.00 C ATOM 536 O GLY A 38 5.362 -12.424 -3.183 1.00 0.00 O ATOM 0 H GLY A 38 2.313 -14.879 -1.531 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.707 -13.249 -0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.070 -14.244 -1.420 1.00 0.00 H new ATOM 540 N LEU A 39 3.254 -12.937 -3.787 1.00 0.00 N ATOM 541 CA LEU A 39 3.272 -12.138 -4.993 1.00 0.00 C ATOM 542 C LEU A 39 3.244 -10.669 -4.614 1.00 0.00 C ATOM 543 O LEU A 39 2.569 -10.293 -3.657 1.00 0.00 O ATOM 544 CB LEU A 39 2.053 -12.477 -5.851 1.00 0.00 C ATOM 545 CG LEU A 39 0.783 -11.715 -5.471 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.560 -10.567 -6.431 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.424 -12.630 -5.436 1.00 0.00 C ATOM 0 H LEU A 39 2.374 -13.426 -3.621 1.00 0.00 H new ATOM 0 HA LEU A 39 4.176 -12.350 -5.563 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.289 -12.269 -6.895 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.857 -13.547 -5.776 1.00 0.00 H new ATOM 0 HG LEU A 39 0.916 -11.314 -4.466 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.347 -10.030 -6.152 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.411 -9.887 -6.389 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.455 -10.955 -7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.309 -12.055 -5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.571 -13.076 -6.420 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.262 -13.418 -4.701 1.00 0.00 H new ATOM 559 N VAL A 40 3.986 -9.849 -5.339 1.00 0.00 N ATOM 560 CA VAL A 40 4.049 -8.437 -5.046 1.00 0.00 C ATOM 561 C VAL A 40 3.321 -7.629 -6.104 1.00 0.00 C ATOM 562 O VAL A 40 3.607 -7.751 -7.295 1.00 0.00 O ATOM 563 CB VAL A 40 5.502 -7.940 -4.940 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.585 -6.763 -3.982 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.433 -9.062 -4.494 1.00 0.00 C ATOM 0 H VAL A 40 4.552 -10.143 -6.135 1.00 0.00 H new ATOM 0 HA VAL A 40 3.561 -8.295 -4.082 1.00 0.00 H new ATOM 0 HB VAL A 40 5.824 -7.611 -5.928 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.618 -6.420 -3.915 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.956 -5.951 -4.348 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.241 -7.072 -2.995 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.453 -8.684 -4.427 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.118 -9.430 -3.517 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.395 -9.876 -5.218 1.00 0.00 H new ATOM 575 N VAL A 41 2.401 -6.781 -5.666 1.00 0.00 N ATOM 576 CA VAL A 41 1.664 -5.931 -6.584 1.00 0.00 C ATOM 577 C VAL A 41 1.726 -4.482 -6.116 1.00 0.00 C ATOM 578 O VAL A 41 1.378 -4.187 -4.974 1.00 0.00 O ATOM 579 CB VAL A 41 0.169 -6.301 -6.713 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.324 -6.015 -8.121 1.00 0.00 C ATOM 581 CG2 VAL A 41 -0.086 -7.744 -6.356 1.00 0.00 C ATOM 0 H VAL A 41 2.149 -6.665 -4.684 1.00 0.00 H new ATOM 0 HA VAL A 41 2.139 -6.074 -7.554 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.384 -5.684 -6.005 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.378 -6.280 -8.198 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.199 -4.955 -8.342 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.251 -6.604 -8.835 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.149 -7.962 -6.460 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.484 -8.390 -7.023 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.222 -7.924 -5.326 1.00 0.00 H new