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 -139:sc= -2.15 USER MOD Set 1.2: A 18 HIS : no HE2:sc= -6.53! C(o=-16!,f=-19!) USER MOD Set 1.3: A 34 CYS SG : rot 164:sc= -1.26 USER MOD Set 1.4: A 37 CYS SG : rot -34:sc= -5.63! USER MOD Single : A 17 ASN : amide:sc= -0.0679 X(o=-0.068,f=-0.36) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N CYS A 15 -5.828 -11.710 -2.868 1.00 0.00 N ATOM 199 CA CYS A 15 -5.175 -12.511 -3.897 1.00 0.00 C ATOM 200 C CYS A 15 -6.213 -13.234 -4.754 1.00 0.00 C ATOM 201 O CYS A 15 -7.179 -13.788 -4.231 1.00 0.00 O ATOM 202 CB CYS A 15 -4.232 -13.526 -3.249 1.00 0.00 C ATOM 203 SG CYS A 15 -3.281 -14.519 -4.422 1.00 0.00 S ATOM 0 HA CYS A 15 -4.598 -11.847 -4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.539 -12.995 -2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.817 -14.194 -2.617 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.232 -15.750 -4.008 1.00 0.00 H new ATOM 209 N PRO A 16 -6.033 -13.236 -6.089 1.00 0.00 N ATOM 210 CA PRO A 16 -6.968 -13.895 -7.008 1.00 0.00 C ATOM 211 C PRO A 16 -7.027 -15.406 -6.803 1.00 0.00 C ATOM 212 O PRO A 16 -8.011 -16.051 -7.166 1.00 0.00 O ATOM 213 CB PRO A 16 -6.407 -13.565 -8.395 1.00 0.00 C ATOM 214 CG PRO A 16 -4.972 -13.243 -8.161 1.00 0.00 C ATOM 215 CD PRO A 16 -4.915 -12.600 -6.806 1.00 0.00 C ATOM 0 HA PRO A 16 -7.990 -13.550 -6.855 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.517 -14.409 -9.076 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.933 -12.722 -8.844 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.359 -14.143 -8.193 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.591 -12.570 -8.930 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -3.961 -12.785 -6.312 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.038 -11.519 -6.867 1.00 0.00 H new ATOM 223 N ASN A 17 -5.971 -15.967 -6.223 1.00 0.00 N ATOM 224 CA ASN A 17 -5.907 -17.403 -5.975 1.00 0.00 C ATOM 225 C ASN A 17 -5.860 -17.710 -4.477 1.00 0.00 C ATOM 226 O ASN A 17 -5.978 -18.866 -4.070 1.00 0.00 O ATOM 227 CB ASN A 17 -4.686 -18.005 -6.672 1.00 0.00 C ATOM 228 CG ASN A 17 -5.046 -18.703 -7.970 1.00 0.00 C ATOM 229 OD1 ASN A 17 -6.008 -19.469 -8.030 1.00 0.00 O ATOM 230 ND2 ASN A 17 -4.274 -18.440 -9.018 1.00 0.00 N ATOM 0 H ASN A 17 -5.148 -15.449 -5.916 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.812 -17.853 -6.383 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.962 -17.216 -6.876 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.203 -18.716 -6.002 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.468 -18.880 -9.918 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.487 -17.798 -8.923 1.00 0.00 H new ATOM 237 N HIS A 18 -5.699 -16.673 -3.658 1.00 0.00 N ATOM 238 CA HIS A 18 -5.649 -16.847 -2.211 1.00 0.00 C ATOM 239 C HIS A 18 -6.575 -15.854 -1.513 1.00 0.00 C ATOM 240 O HIS A 18 -6.145 -14.780 -1.095 1.00 0.00 O ATOM 241 CB HIS A 18 -4.223 -16.675 -1.692 1.00 0.00 C ATOM 242 CG HIS A 18 -3.276 -17.758 -2.111 1.00 0.00 C ATOM 243 ND1 HIS A 18 -2.072 -17.498 -2.727 1.00 0.00 N ATOM 244 CD2 HIS A 18 -3.334 -19.103 -1.960 1.00 0.00 C ATOM 245 CE1 HIS A 18 -1.427 -18.631 -2.931 1.00 0.00 C ATOM 246 NE2 HIS A 18 -2.171 -19.622 -2.477 1.00 0.00 N ATOM 0 H HIS A 18 -5.601 -15.707 -3.972 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.985 -17.859 -1.987 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.836 -15.717 -2.039 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.248 -16.633 -0.603 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.731 -16.572 -2.986 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.144 -19.663 -1.516 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.455 -18.730 -3.391 1.00 0.00 H new ATOM 255 N PRO A 19 -7.863 -16.201 -1.368 1.00 0.00 N ATOM 256 CA PRO A 19 -8.838 -15.331 -0.711 1.00 0.00 C ATOM 257 C PRO A 19 -8.433 -15.016 0.724 1.00 0.00 C ATOM 258 O PRO A 19 -8.683 -13.920 1.226 1.00 0.00 O ATOM 259 CB PRO A 19 -10.142 -16.138 -0.743 1.00 0.00 C ATOM 260 CG PRO A 19 -9.732 -17.546 -1.017 1.00 0.00 C ATOM 261 CD PRO A 19 -8.465 -17.466 -1.818 1.00 0.00 C ATOM 0 HA PRO A 19 -8.925 -14.365 -1.209 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -10.674 -16.062 0.205 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -10.814 -15.767 -1.517 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.571 -18.092 -0.088 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.508 -18.077 -1.568 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -7.811 -18.315 -1.623 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -8.666 -17.458 -2.889 1.00 0.00 H new ATOM 269 N ASP A 20 -7.808 -15.989 1.379 1.00 0.00 N ATOM 270 CA ASP A 20 -7.370 -15.826 2.758 1.00 0.00 C ATOM 271 C ASP A 20 -6.058 -15.047 2.837 1.00 0.00 C ATOM 272 O ASP A 20 -5.807 -14.341 3.814 1.00 0.00 O ATOM 273 CB ASP A 20 -7.202 -17.193 3.422 1.00 0.00 C ATOM 274 CG ASP A 20 -8.530 -17.877 3.683 1.00 0.00 C ATOM 275 OD1 ASP A 20 -9.279 -18.108 2.710 1.00 0.00 O ATOM 276 OD2 ASP A 20 -8.821 -18.180 4.858 1.00 0.00 O ATOM 0 H ASP A 20 -7.594 -16.900 0.974 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.135 -15.257 3.286 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.588 -17.830 2.786 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.667 -17.073 4.364 1.00 0.00 H new ATOM 281 N ALA A 21 -5.222 -15.181 1.811 1.00 0.00 N ATOM 282 CA ALA A 21 -3.938 -14.487 1.781 1.00 0.00 C ATOM 283 C ALA A 21 -4.104 -13.027 1.379 1.00 0.00 C ATOM 284 O ALA A 21 -4.041 -12.679 0.198 1.00 0.00 O ATOM 285 CB ALA A 21 -2.981 -15.189 0.841 1.00 0.00 C ATOM 0 H ALA A 21 -5.409 -15.761 0.993 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.523 -14.510 2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.028 -14.660 0.830 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.823 -16.213 1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.402 -15.201 -0.165 1.00 0.00 H new ATOM 291 N ILE A 22 -4.348 -12.199 2.382 1.00 0.00 N ATOM 292 CA ILE A 22 -4.561 -10.773 2.174 1.00 0.00 C ATOM 293 C ILE A 22 -3.270 -10.026 1.831 1.00 0.00 C ATOM 294 O ILE A 22 -2.742 -9.280 2.657 1.00 0.00 O ATOM 295 CB ILE A 22 -5.210 -10.116 3.407 1.00 0.00 C ATOM 296 CG1 ILE A 22 -6.392 -10.950 3.903 1.00 0.00 C ATOM 297 CG2 ILE A 22 -5.660 -8.707 3.063 1.00 0.00 C ATOM 298 CD1 ILE A 22 -7.515 -11.064 2.894 1.00 0.00 C ATOM 0 H ILE A 22 -4.404 -12.492 3.357 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.235 -10.697 1.321 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.472 -10.066 4.207 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.040 -11.950 4.158 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.781 -10.506 4.819 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.118 -8.247 3.939 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.799 -8.116 2.752 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.386 -8.745 2.251 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.320 -11.669 3.312 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.894 -10.070 2.657 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.141 -11.536 1.985 1.00 0.00 H new ATOM 310 N LEU A 23 -2.780 -10.234 0.596 1.00 0.00 N ATOM 311 CA LEU A 23 -1.555 -9.578 0.105 1.00 0.00 C ATOM 312 C LEU A 23 -1.158 -8.433 1.026 1.00 0.00 C ATOM 313 O LEU A 23 -1.851 -7.425 1.116 1.00 0.00 O ATOM 314 CB LEU A 23 -1.753 -9.045 -1.319 1.00 0.00 C ATOM 315 CG LEU A 23 -1.369 -10.010 -2.444 1.00 0.00 C ATOM 316 CD1 LEU A 23 -2.606 -10.716 -2.975 1.00 0.00 C ATOM 317 CD2 LEU A 23 -0.641 -9.264 -3.558 1.00 0.00 C ATOM 0 H LEU A 23 -3.217 -10.856 -0.084 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.759 -10.323 0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.800 -8.769 -1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.168 -8.132 -1.431 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.691 -10.765 -2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.320 -11.399 -3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.078 -11.278 -2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.308 -9.978 -3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.374 -9.963 -4.350 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.292 -8.488 -3.962 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.264 -8.806 -3.158 1.00 0.00 H new ATOM 329 N VAL A 24 -0.071 -8.609 1.743 1.00 0.00 N ATOM 330 CA VAL A 24 0.372 -7.602 2.687 1.00 0.00 C ATOM 331 C VAL A 24 1.100 -6.456 2.004 1.00 0.00 C ATOM 332 O VAL A 24 1.543 -6.570 0.864 1.00 0.00 O ATOM 333 CB VAL A 24 1.241 -8.233 3.778 1.00 0.00 C ATOM 334 CG1 VAL A 24 1.395 -7.293 4.964 1.00 0.00 C ATOM 335 CG2 VAL A 24 0.615 -9.555 4.201 1.00 0.00 C ATOM 0 H VAL A 24 0.523 -9.437 1.693 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.518 -7.178 3.153 1.00 0.00 H new ATOM 0 HB VAL A 24 2.241 -8.417 3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.017 -7.766 5.724 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.865 -6.366 4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.413 -7.073 5.383 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.225 -10.014 4.978 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.389 -9.375 4.586 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.559 -10.223 3.341 1.00 0.00 H new ATOM 345 N GLU A 25 1.177 -5.341 2.712 1.00 0.00 N ATOM 346 CA GLU A 25 1.789 -4.146 2.212 1.00 0.00 C ATOM 347 C GLU A 25 3.289 -4.233 2.293 1.00 0.00 C ATOM 348 O GLU A 25 3.867 -4.611 3.313 1.00 0.00 O ATOM 349 CB GLU A 25 1.286 -2.924 2.984 1.00 0.00 C ATOM 350 CG GLU A 25 0.572 -1.905 2.110 1.00 0.00 C ATOM 351 CD GLU A 25 1.426 -0.684 1.821 1.00 0.00 C ATOM 352 OE1 GLU A 25 2.634 -0.854 1.553 1.00 0.00 O ATOM 353 OE2 GLU A 25 0.886 0.441 1.864 1.00 0.00 O ATOM 0 H GLU A 25 0.809 -5.251 3.659 1.00 0.00 H new ATOM 0 HA GLU A 25 1.510 -4.038 1.164 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.608 -3.255 3.770 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.131 -2.441 3.475 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.287 -2.375 1.169 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.349 -1.592 2.602 1.00 0.00 H new ATOM 446 N MET A 32 2.645 -5.096 -2.761 1.00 0.00 N ATOM 447 CA MET A 32 1.779 -6.032 -2.058 1.00 0.00 C ATOM 448 C MET A 32 2.190 -7.492 -2.260 1.00 0.00 C ATOM 449 O MET A 32 2.260 -7.988 -3.379 1.00 0.00 O ATOM 450 CB MET A 32 0.364 -5.825 -2.553 1.00 0.00 C ATOM 451 CG MET A 32 -0.296 -4.571 -2.005 1.00 0.00 C ATOM 452 SD MET A 32 -2.055 -4.797 -1.679 1.00 0.00 S ATOM 453 CE MET A 32 -2.155 -4.258 0.025 1.00 0.00 C ATOM 0 HA MET A 32 1.860 -5.834 -0.989 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.373 -5.774 -3.642 1.00 0.00 H new ATOM 0 HB3 MET A 32 -0.238 -6.691 -2.279 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.205 -4.275 -1.083 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.164 -3.755 -2.716 1.00 0.00 H new ATOM 0 HE1 MET A 32 -3.185 -4.339 0.372 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.513 -4.885 0.643 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.828 -3.221 0.098 1.00 0.00 H new ATOM 463 N ILE A 33 2.500 -8.161 -1.166 1.00 0.00 N ATOM 464 CA ILE A 33 2.946 -9.546 -1.200 1.00 0.00 C ATOM 465 C ILE A 33 1.891 -10.495 -0.636 1.00 0.00 C ATOM 466 O ILE A 33 1.430 -10.320 0.490 1.00 0.00 O ATOM 467 CB ILE A 33 4.248 -9.643 -0.375 1.00 0.00 C ATOM 468 CG1 ILE A 33 5.197 -10.715 -0.914 1.00 0.00 C ATOM 469 CG2 ILE A 33 3.944 -9.867 1.095 1.00 0.00 C ATOM 470 CD1 ILE A 33 4.914 -12.104 -0.390 1.00 0.00 C ATOM 0 H ILE A 33 2.451 -7.763 -0.228 1.00 0.00 H new ATOM 0 HA ILE A 33 3.118 -9.844 -2.234 1.00 0.00 H new ATOM 0 HB ILE A 33 4.763 -8.687 -0.475 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.134 -10.728 -2.002 1.00 0.00 H new ATOM 0 HG13 ILE A 33 6.221 -10.442 -0.657 1.00 0.00 H new ATOM 0 HG21 ILE A 33 4.878 -9.932 1.654 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.351 -9.035 1.475 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.385 -10.795 1.214 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.629 -12.807 -0.818 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.006 -12.109 0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.903 -12.399 -0.670 1.00 0.00 H new ATOM 482 N CYS A 34 1.533 -11.519 -1.405 1.00 0.00 N ATOM 483 CA CYS A 34 0.568 -12.501 -0.940 1.00 0.00 C ATOM 484 C CYS A 34 1.308 -13.567 -0.149 1.00 0.00 C ATOM 485 O CYS A 34 1.860 -14.483 -0.736 1.00 0.00 O ATOM 486 CB CYS A 34 -0.152 -13.147 -2.122 1.00 0.00 C ATOM 487 SG CYS A 34 -1.271 -14.484 -1.664 1.00 0.00 S ATOM 0 H CYS A 34 1.894 -11.687 -2.344 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.176 -12.010 -0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.717 -12.380 -2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.592 -13.533 -2.819 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.076 -14.734 -2.653 1.00 0.00 H new ATOM 493 N PRO A 35 1.329 -13.470 1.193 1.00 0.00 N ATOM 494 CA PRO A 35 2.025 -14.427 2.059 1.00 0.00 C ATOM 495 C PRO A 35 1.860 -15.882 1.632 1.00 0.00 C ATOM 496 O PRO A 35 2.610 -16.751 2.077 1.00 0.00 O ATOM 497 CB PRO A 35 1.387 -14.198 3.442 1.00 0.00 C ATOM 498 CG PRO A 35 0.305 -13.187 3.231 1.00 0.00 C ATOM 499 CD PRO A 35 0.673 -12.433 1.989 1.00 0.00 C ATOM 0 HA PRO A 35 3.102 -14.262 2.029 1.00 0.00 H new ATOM 0 HB2 PRO A 35 0.981 -15.126 3.844 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.125 -13.837 4.158 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -0.665 -13.672 3.119 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.228 -12.515 4.086 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.202 -12.023 1.485 1.00 0.00 H new ATOM 0 HD3 PRO A 35 1.340 -11.597 2.201 1.00 0.00 H new ATOM 507 N GLU A 36 0.877 -16.154 0.793 1.00 0.00 N ATOM 508 CA GLU A 36 0.618 -17.509 0.345 1.00 0.00 C ATOM 509 C GLU A 36 1.442 -17.844 -0.888 1.00 0.00 C ATOM 510 O GLU A 36 2.355 -18.660 -0.828 1.00 0.00 O ATOM 511 CB GLU A 36 -0.871 -17.681 0.064 1.00 0.00 C ATOM 512 CG GLU A 36 -1.643 -18.297 1.219 1.00 0.00 C ATOM 513 CD GLU A 36 -1.273 -19.748 1.459 1.00 0.00 C ATOM 514 OE1 GLU A 36 -0.166 -20.155 1.047 1.00 0.00 O ATOM 515 OE2 GLU A 36 -2.091 -20.478 2.058 1.00 0.00 O ATOM 0 H GLU A 36 0.244 -15.453 0.408 1.00 0.00 H new ATOM 0 HA GLU A 36 0.912 -18.200 1.135 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.302 -16.708 -0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.995 -18.307 -0.820 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.453 -17.723 2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.712 -18.227 1.015 1.00 0.00 H new ATOM 522 N CYS A 37 1.173 -17.164 -1.992 1.00 0.00 N ATOM 523 CA CYS A 37 1.949 -17.379 -3.208 1.00 0.00 C ATOM 524 C CYS A 37 3.104 -16.407 -3.198 1.00 0.00 C ATOM 525 O CYS A 37 4.102 -16.580 -3.894 1.00 0.00 O ATOM 526 CB CYS A 37 1.105 -17.163 -4.469 1.00 0.00 C ATOM 527 SG CYS A 37 0.138 -15.637 -4.466 1.00 0.00 S ATOM 0 H CYS A 37 0.433 -16.467 -2.074 1.00 0.00 H new ATOM 0 HA CYS A 37 2.300 -18.411 -3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.764 -17.159 -5.337 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.427 -18.008 -4.587 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.248 -15.370 -3.254 1.00 0.00 H new ATOM 533 N GLY A 38 2.928 -15.375 -2.389 1.00 0.00 N ATOM 534 CA GLY A 38 3.901 -14.336 -2.242 1.00 0.00 C ATOM 535 C GLY A 38 4.050 -13.529 -3.504 1.00 0.00 C ATOM 536 O GLY A 38 5.135 -13.056 -3.839 1.00 0.00 O ATOM 0 H GLY A 38 2.094 -15.245 -1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.610 -13.679 -1.422 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.863 -14.774 -1.974 1.00 0.00 H new ATOM 540 N LEU A 39 2.930 -13.362 -4.189 1.00 0.00 N ATOM 541 CA LEU A 39 2.881 -12.595 -5.412 1.00 0.00 C ATOM 542 C LEU A 39 3.047 -11.122 -5.078 1.00 0.00 C ATOM 543 O LEU A 39 2.639 -10.683 -4.004 1.00 0.00 O ATOM 544 CB LEU A 39 1.546 -12.825 -6.097 1.00 0.00 C ATOM 545 CG LEU A 39 0.415 -11.983 -5.526 1.00 0.00 C ATOM 546 CD1 LEU A 39 0.237 -10.761 -6.381 1.00 0.00 C ATOM 547 CD2 LEU A 39 -0.872 -12.773 -5.417 1.00 0.00 C ATOM 0 H LEU A 39 2.032 -13.756 -3.908 1.00 0.00 H new ATOM 0 HA LEU A 39 3.682 -12.907 -6.082 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.650 -12.606 -7.160 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.281 -13.879 -6.013 1.00 0.00 H new ATOM 0 HG LEU A 39 0.676 -11.679 -4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.572 -10.151 -5.980 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.161 -10.182 -6.385 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.007 -11.062 -7.400 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.656 -12.137 -5.005 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.170 -13.121 -6.406 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.718 -13.630 -4.761 1.00 0.00 H new ATOM 559 N VAL A 40 3.701 -10.383 -5.958 1.00 0.00 N ATOM 560 CA VAL A 40 3.980 -8.992 -5.711 1.00 0.00 C ATOM 561 C VAL A 40 3.236 -8.083 -6.665 1.00 0.00 C ATOM 562 O VAL A 40 3.390 -8.173 -7.881 1.00 0.00 O ATOM 563 CB VAL A 40 5.496 -8.748 -5.828 1.00 0.00 C ATOM 564 CG1 VAL A 40 5.842 -7.286 -5.633 1.00 0.00 C ATOM 565 CG2 VAL A 40 6.245 -9.622 -4.834 1.00 0.00 C ATOM 0 H VAL A 40 4.047 -10.732 -6.852 1.00 0.00 H new ATOM 0 HA VAL A 40 3.637 -8.755 -4.704 1.00 0.00 H new ATOM 0 HB VAL A 40 5.806 -9.021 -6.837 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.920 -7.152 -5.722 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.338 -6.688 -6.392 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.517 -6.964 -4.644 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.316 -9.441 -4.925 1.00 0.00 H new ATOM 0 HG22 VAL A 40 5.921 -9.381 -3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.035 -10.671 -5.042 1.00 0.00 H new ATOM 575 N VAL A 41 2.434 -7.192 -6.096 1.00 0.00 N ATOM 576 CA VAL A 41 1.673 -6.249 -6.893 1.00 0.00 C ATOM 577 C VAL A 41 1.767 -4.834 -6.332 1.00 0.00 C ATOM 578 O VAL A 41 1.605 -4.624 -5.131 1.00 0.00 O ATOM 579 CB VAL A 41 0.193 -6.630 -6.985 1.00 0.00 C ATOM 580 CG1 VAL A 41 -0.418 -6.125 -8.284 1.00 0.00 C ATOM 581 CG2 VAL A 41 0.058 -8.118 -6.867 1.00 0.00 C ATOM 0 H VAL A 41 2.296 -7.106 -5.089 1.00 0.00 H new ATOM 0 HA VAL A 41 2.115 -6.282 -7.889 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.351 -6.158 -6.167 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.470 -6.408 -8.326 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.333 -5.039 -8.328 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.110 -6.565 -9.130 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.994 -8.394 -6.932 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.610 -8.599 -7.675 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.460 -8.445 -5.908 1.00 0.00 H new