USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 279 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 Single : A 5 THR OG1 : rot 180:sc=-0.00138 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.202) USER MOD Single : A 20 THR OG1 : rot 81:sc= 0.154 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -79:sc= 1.56 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 67:sc= 1.23 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.491 K(o=-0.49,f=-1.2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -39:sc= 1.15 USER MOD Single : A 36 SER OG : rot 180:sc= -0.298 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 11.857 7.068 0.143 1.00 0.00 N ATOM 43 CA CYS A 4 10.674 7.009 -0.708 1.00 0.00 C ATOM 44 C CYS A 4 10.096 5.599 -0.739 1.00 0.00 C ATOM 45 O CYS A 4 8.881 5.417 -0.826 1.00 0.00 O ATOM 46 CB CYS A 4 11.020 7.463 -2.128 1.00 0.00 C ATOM 47 SG CYS A 4 10.855 9.257 -2.396 1.00 0.00 S ATOM 0 HA CYS A 4 9.923 7.680 -0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 4 12.044 7.165 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.373 6.940 -2.833 1.00 0.00 H new ATOM 52 N THR A 5 10.973 4.603 -0.666 1.00 0.00 N ATOM 53 CA THR A 5 10.550 3.208 -0.685 1.00 0.00 C ATOM 54 C THR A 5 9.786 2.887 -1.966 1.00 0.00 C ATOM 55 O THR A 5 9.464 3.780 -2.748 1.00 0.00 O ATOM 56 CB THR A 5 9.677 2.902 0.533 1.00 0.00 C ATOM 57 OG1 THR A 5 10.096 3.660 1.654 1.00 0.00 O ATOM 58 CG2 THR A 5 9.699 1.442 0.934 1.00 0.00 C ATOM 0 H THR A 5 11.982 4.737 -0.593 1.00 0.00 H new ATOM 0 HA THR A 5 11.443 2.584 -0.650 1.00 0.00 H new ATOM 0 HB THR A 5 8.663 3.166 0.234 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.524 3.451 2.422 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.059 1.294 1.804 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.334 0.832 0.107 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.719 1.147 1.180 1.00 0.00 H new ATOM 66 N THR A 6 9.500 1.605 -2.173 1.00 0.00 N ATOM 67 CA THR A 6 8.774 1.167 -3.359 1.00 0.00 C ATOM 68 C THR A 6 7.678 0.172 -2.989 1.00 0.00 C ATOM 69 O THR A 6 7.800 -0.566 -2.012 1.00 0.00 O ATOM 70 CB THR A 6 9.735 0.533 -4.365 1.00 0.00 C ATOM 71 OG1 THR A 6 10.392 -0.585 -3.795 1.00 0.00 O ATOM 72 CG2 THR A 6 10.800 1.488 -4.860 1.00 0.00 C ATOM 0 H THR A 6 9.760 0.853 -1.535 1.00 0.00 H new ATOM 0 HA THR A 6 8.308 2.042 -3.813 1.00 0.00 H new ATOM 0 HB THR A 6 9.114 0.237 -5.211 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.001 -0.978 -4.455 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.448 0.974 -5.570 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.327 2.339 -5.350 1.00 0.00 H new ATOM 0 HG23 THR A 6 11.394 1.840 -4.016 1.00 0.00 H new ATOM 80 N GLY A 7 6.608 0.160 -3.777 1.00 0.00 N ATOM 81 CA GLY A 7 5.506 -0.748 -3.516 1.00 0.00 C ATOM 82 C GLY A 7 4.206 -0.279 -4.143 1.00 0.00 C ATOM 83 O GLY A 7 4.040 0.911 -4.414 1.00 0.00 O ATOM 0 H GLY A 7 6.484 0.762 -4.591 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.755 -1.737 -3.901 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.370 -0.850 -2.439 1.00 0.00 H new ATOM 87 N PRO A 8 3.257 -1.198 -4.389 1.00 0.00 N ATOM 88 CA PRO A 8 1.964 -0.857 -4.992 1.00 0.00 C ATOM 89 C PRO A 8 1.261 0.275 -4.252 1.00 0.00 C ATOM 90 O PRO A 8 0.483 1.026 -4.841 1.00 0.00 O ATOM 91 CB PRO A 8 1.161 -2.154 -4.871 1.00 0.00 C ATOM 92 CG PRO A 8 2.187 -3.232 -4.813 1.00 0.00 C ATOM 93 CD PRO A 8 3.370 -2.640 -4.098 1.00 0.00 C ATOM 0 HA PRO A 8 2.074 -0.503 -6.017 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.538 -2.152 -3.976 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.494 -2.288 -5.723 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.807 -4.105 -4.282 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.462 -3.563 -5.814 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.333 -2.838 -3.027 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.310 -3.052 -4.466 1.00 0.00 H new ATOM 101 N CYS A 9 1.538 0.392 -2.957 1.00 0.00 N ATOM 102 CA CYS A 9 0.931 1.434 -2.137 1.00 0.00 C ATOM 103 C CYS A 9 1.348 2.820 -2.619 1.00 0.00 C ATOM 104 O CYS A 9 0.515 3.716 -2.756 1.00 0.00 O ATOM 105 CB CYS A 9 1.327 1.252 -0.670 1.00 0.00 C ATOM 106 SG CYS A 9 0.179 2.030 0.511 1.00 0.00 S ATOM 0 H CYS A 9 2.179 -0.222 -2.453 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.152 1.348 -2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.390 0.186 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.323 1.667 -0.519 1.00 0.00 H new ATOM 111 N CYS A 10 2.641 2.988 -2.875 1.00 0.00 N ATOM 112 CA CYS A 10 3.167 4.266 -3.342 1.00 0.00 C ATOM 113 C CYS A 10 3.436 4.229 -4.842 1.00 0.00 C ATOM 114 O CYS A 10 3.757 3.180 -5.400 1.00 0.00 O ATOM 115 CB CYS A 10 4.452 4.618 -2.590 1.00 0.00 C ATOM 116 SG CYS A 10 5.709 3.299 -2.606 1.00 0.00 S ATOM 0 H CYS A 10 3.343 2.256 -2.767 1.00 0.00 H new ATOM 0 HA CYS A 10 2.417 5.032 -3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.881 5.519 -3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.202 4.854 -1.556 1.00 0.00 H new ATOM 121 N ARG A 11 3.302 5.381 -5.490 1.00 0.00 N ATOM 122 CA ARG A 11 3.530 5.481 -6.926 1.00 0.00 C ATOM 123 C ARG A 11 5.022 5.425 -7.245 1.00 0.00 C ATOM 124 O ARG A 11 5.534 4.393 -7.680 1.00 0.00 O ATOM 125 CB ARG A 11 2.921 6.775 -7.473 1.00 0.00 C ATOM 126 CG ARG A 11 3.159 6.982 -8.960 1.00 0.00 C ATOM 127 CD ARG A 11 2.612 8.320 -9.431 1.00 0.00 C ATOM 128 NE ARG A 11 3.607 9.385 -9.328 1.00 0.00 N ATOM 129 CZ ARG A 11 3.309 10.683 -9.350 1.00 0.00 C ATOM 130 NH1 ARG A 11 2.048 11.079 -9.470 1.00 0.00 N ATOM 131 NH2 ARG A 11 4.275 11.586 -9.251 1.00 0.00 N ATOM 0 H ARG A 11 3.037 6.259 -5.043 1.00 0.00 H new ATOM 0 HA ARG A 11 3.044 4.632 -7.407 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.848 6.769 -7.283 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.337 7.621 -6.926 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.228 6.931 -9.169 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.685 6.176 -9.521 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.281 8.232 -10.466 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.737 8.583 -8.837 1.00 0.00 H new ATOM 0 HE ARG A 11 4.587 9.119 -9.234 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.302 10.388 -9.546 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.825 12.074 -9.486 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.246 11.286 -9.158 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.047 12.580 -9.268 1.00 0.00 H new ATOM 145 N GLN A 12 5.715 6.538 -7.026 1.00 0.00 N ATOM 146 CA GLN A 12 7.148 6.610 -7.292 1.00 0.00 C ATOM 147 C GLN A 12 7.900 7.270 -6.135 1.00 0.00 C ATOM 148 O GLN A 12 9.100 7.526 -6.235 1.00 0.00 O ATOM 149 CB GLN A 12 7.406 7.385 -8.585 1.00 0.00 C ATOM 150 CG GLN A 12 7.040 6.611 -9.841 1.00 0.00 C ATOM 151 CD GLN A 12 8.248 6.000 -10.522 1.00 0.00 C ATOM 152 OE1 GLN A 12 8.697 4.913 -10.157 1.00 0.00 O ATOM 153 NE2 GLN A 12 8.782 6.698 -11.518 1.00 0.00 N ATOM 0 H GLN A 12 5.309 7.401 -6.666 1.00 0.00 H new ATOM 0 HA GLN A 12 7.517 5.590 -7.399 1.00 0.00 H new ATOM 0 HB2 GLN A 12 6.836 8.314 -8.562 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.460 7.658 -8.631 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.334 5.821 -9.584 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.532 7.277 -10.539 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.377 7.595 -11.787 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.597 6.337 -12.014 1.00 0.00 H new ATOM 162 N CYS A 13 7.194 7.542 -5.039 1.00 0.00 N ATOM 163 CA CYS A 13 7.806 8.170 -3.872 1.00 0.00 C ATOM 164 C CYS A 13 6.768 8.418 -2.781 1.00 0.00 C ATOM 165 O CYS A 13 7.050 8.261 -1.594 1.00 0.00 O ATOM 166 CB CYS A 13 8.476 9.491 -4.265 1.00 0.00 C ATOM 167 SG CYS A 13 10.294 9.407 -4.342 1.00 0.00 S ATOM 0 H CYS A 13 6.200 7.338 -4.936 1.00 0.00 H new ATOM 0 HA CYS A 13 8.563 7.490 -3.482 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.096 9.804 -5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.188 10.260 -3.548 1.00 0.00 H new ATOM 172 N LYS A 14 5.565 8.806 -3.194 1.00 0.00 N ATOM 173 CA LYS A 14 4.485 9.076 -2.252 1.00 0.00 C ATOM 174 C LYS A 14 3.613 7.841 -2.055 1.00 0.00 C ATOM 175 O LYS A 14 3.333 7.108 -3.004 1.00 0.00 O ATOM 176 CB LYS A 14 3.630 10.244 -2.747 1.00 0.00 C ATOM 177 CG LYS A 14 2.868 10.953 -1.638 1.00 0.00 C ATOM 178 CD LYS A 14 2.757 12.445 -1.904 1.00 0.00 C ATOM 179 CE LYS A 14 2.896 13.251 -0.623 1.00 0.00 C ATOM 180 NZ LYS A 14 2.002 14.442 -0.616 1.00 0.00 N ATOM 0 H LYS A 14 5.314 8.940 -4.174 1.00 0.00 H new ATOM 0 HA LYS A 14 4.930 9.340 -1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.272 10.965 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.919 9.875 -3.487 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.870 10.523 -1.548 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.373 10.789 -0.686 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.529 12.748 -2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.796 12.662 -2.369 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.662 12.617 0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.931 13.573 -0.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.127 14.965 0.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.241 15.061 -1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.012 14.134 -0.700 1.00 0.00 H new ATOM 194 N LEU A 15 3.186 7.616 -0.817 1.00 0.00 N ATOM 195 CA LEU A 15 2.346 6.469 -0.495 1.00 0.00 C ATOM 196 C LEU A 15 0.900 6.899 -0.269 1.00 0.00 C ATOM 197 O LEU A 15 0.637 8.005 0.202 1.00 0.00 O ATOM 198 CB LEU A 15 2.878 5.754 0.748 1.00 0.00 C ATOM 199 CG LEU A 15 2.890 6.597 2.024 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.527 6.566 2.697 1.00 0.00 C ATOM 201 CD2 LEU A 15 3.968 6.103 2.977 1.00 0.00 C ATOM 0 H LEU A 15 3.408 8.213 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 15 2.373 5.782 -1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.273 4.865 0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.894 5.414 0.546 1.00 0.00 H new ATOM 0 HG LEU A 15 3.115 7.629 1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.555 7.171 3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.776 6.966 2.016 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.272 5.538 2.955 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.963 6.714 3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.772 5.064 3.241 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.942 6.177 2.494 1.00 0.00 H new ATOM 213 N LYS A 16 -0.034 6.017 -0.609 1.00 0.00 N ATOM 214 CA LYS A 16 -1.454 6.305 -0.444 1.00 0.00 C ATOM 215 C LYS A 16 -1.788 6.581 1.020 1.00 0.00 C ATOM 216 O LYS A 16 -1.101 6.103 1.923 1.00 0.00 O ATOM 217 CB LYS A 16 -2.296 5.136 -0.960 1.00 0.00 C ATOM 218 CG LYS A 16 -2.472 5.133 -2.469 1.00 0.00 C ATOM 219 CD LYS A 16 -2.569 3.717 -3.015 1.00 0.00 C ATOM 220 CE LYS A 16 -2.178 3.658 -4.483 1.00 0.00 C ATOM 221 NZ LYS A 16 -2.835 4.733 -5.277 1.00 0.00 N ATOM 0 H LYS A 16 0.167 5.097 -1.001 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.688 7.197 -1.025 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.828 4.200 -0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.278 5.170 -0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.372 5.688 -2.733 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.632 5.647 -2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.920 3.058 -2.438 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.587 3.348 -2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.096 3.749 -4.574 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.451 2.686 -4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.754 4.515 -6.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.840 4.793 -5.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.371 5.643 -5.081 1.00 0.00 H new ATOM 235 N PRO A 17 -2.853 7.360 1.274 1.00 0.00 N ATOM 236 CA PRO A 17 -3.277 7.699 2.637 1.00 0.00 C ATOM 237 C PRO A 17 -3.457 6.463 3.511 1.00 0.00 C ATOM 238 O PRO A 17 -3.894 5.414 3.038 1.00 0.00 O ATOM 239 CB PRO A 17 -4.618 8.406 2.430 1.00 0.00 C ATOM 240 CG PRO A 17 -4.551 8.950 1.045 1.00 0.00 C ATOM 241 CD PRO A 17 -3.727 7.971 0.255 1.00 0.00 C ATOM 0 HA PRO A 17 -2.535 8.309 3.153 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.452 7.713 2.543 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.763 9.201 3.161 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.548 9.054 0.618 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.095 9.940 1.036 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.351 7.226 -0.238 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.149 8.468 -0.524 1.00 0.00 H new ATOM 249 N ALA A 18 -3.117 6.594 4.789 1.00 0.00 N ATOM 250 CA ALA A 18 -3.241 5.489 5.731 1.00 0.00 C ATOM 251 C ALA A 18 -4.685 5.008 5.824 1.00 0.00 C ATOM 252 O ALA A 18 -5.535 5.675 6.414 1.00 0.00 O ATOM 253 CB ALA A 18 -2.732 5.905 7.102 1.00 0.00 C ATOM 0 H ALA A 18 -2.753 7.456 5.196 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.632 4.662 5.366 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.831 5.070 7.796 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.684 6.194 7.029 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.316 6.750 7.466 1.00 0.00 H new ATOM 259 N GLY A 19 -4.956 3.846 5.238 1.00 0.00 N ATOM 260 CA GLY A 19 -6.298 3.295 5.267 1.00 0.00 C ATOM 261 C GLY A 19 -6.932 3.239 3.890 1.00 0.00 C ATOM 262 O GLY A 19 -8.154 3.301 3.759 1.00 0.00 O ATOM 0 H GLY A 19 -4.270 3.276 4.743 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.266 2.291 5.690 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.921 3.899 5.926 1.00 0.00 H new ATOM 266 N THR A 20 -6.099 3.122 2.861 1.00 0.00 N ATOM 267 CA THR A 20 -6.584 3.058 1.487 1.00 0.00 C ATOM 268 C THR A 20 -6.141 1.763 0.815 1.00 0.00 C ATOM 269 O THR A 20 -5.216 1.096 1.279 1.00 0.00 O ATOM 270 CB THR A 20 -6.077 4.260 0.689 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.448 5.473 1.319 1.00 0.00 O ATOM 272 CG2 THR A 20 -6.602 4.300 -0.730 1.00 0.00 C ATOM 0 H THR A 20 -5.084 3.070 2.953 1.00 0.00 H new ATOM 0 HA THR A 20 -7.674 3.080 1.510 1.00 0.00 H new ATOM 0 HB THR A 20 -4.993 4.148 0.655 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.825 5.665 2.051 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.204 5.177 -1.241 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.290 3.400 -1.259 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.691 4.352 -0.714 1.00 0.00 H new ATOM 280 N THR A 21 -6.806 1.413 -0.280 1.00 0.00 N ATOM 281 CA THR A 21 -6.481 0.196 -1.016 1.00 0.00 C ATOM 282 C THR A 21 -5.250 0.404 -1.894 1.00 0.00 C ATOM 283 O THR A 21 -5.035 1.491 -2.431 1.00 0.00 O ATOM 284 CB THR A 21 -7.670 -0.243 -1.875 1.00 0.00 C ATOM 285 OG1 THR A 21 -8.682 0.749 -1.882 1.00 0.00 O ATOM 286 CG2 THR A 21 -8.300 -1.536 -1.406 1.00 0.00 C ATOM 0 H THR A 21 -7.573 1.954 -0.678 1.00 0.00 H new ATOM 0 HA THR A 21 -6.260 -0.588 -0.292 1.00 0.00 H new ATOM 0 HB THR A 21 -7.262 -0.395 -2.874 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.431 0.448 -2.438 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.136 -1.791 -2.057 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.559 -2.335 -1.438 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.660 -1.416 -0.384 1.00 0.00 H new ATOM 294 N CYS A 22 -4.446 -0.644 -2.034 1.00 0.00 N ATOM 295 CA CYS A 22 -3.237 -0.578 -2.846 1.00 0.00 C ATOM 296 C CYS A 22 -3.295 -1.583 -3.992 1.00 0.00 C ATOM 297 O CYS A 22 -2.899 -1.279 -5.117 1.00 0.00 O ATOM 298 CB CYS A 22 -2.002 -0.841 -1.983 1.00 0.00 C ATOM 299 SG CYS A 22 -1.973 -2.491 -1.210 1.00 0.00 S ATOM 0 H CYS A 22 -4.610 -1.550 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.169 0.424 -3.269 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.110 -0.724 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.951 -0.084 -1.201 1.00 0.00 H new ATOM 304 N TRP A 23 -3.791 -2.780 -3.698 1.00 0.00 N ATOM 305 CA TRP A 23 -3.901 -3.830 -4.704 1.00 0.00 C ATOM 306 C TRP A 23 -5.280 -3.821 -5.351 1.00 0.00 C ATOM 307 O TRP A 23 -5.420 -3.541 -6.541 1.00 0.00 O ATOM 308 CB TRP A 23 -3.627 -5.199 -4.077 1.00 0.00 C ATOM 309 CG TRP A 23 -3.229 -6.246 -5.073 1.00 0.00 C ATOM 310 CD1 TRP A 23 -3.166 -6.108 -6.431 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.840 -7.595 -4.789 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.761 -7.288 -7.007 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.555 -8.216 -6.020 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.704 -8.338 -3.612 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.142 -9.543 -6.106 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.294 -9.655 -3.700 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.017 -10.246 -4.939 1.00 0.00 C ATOM 0 H TRP A 23 -4.123 -3.047 -2.771 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.156 -3.637 -5.476 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.836 -5.097 -3.334 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.520 -5.533 -3.549 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.400 -5.203 -6.973 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.634 -7.447 -8.007 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.915 -7.891 -2.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.928 -10.001 -7.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.185 -10.238 -2.798 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.698 -11.277 -4.974 1.00 0.00 H new ATOM 328 N LYS A 24 -6.294 -4.130 -4.555 1.00 0.00 N ATOM 329 CA LYS A 24 -7.669 -4.160 -5.041 1.00 0.00 C ATOM 330 C LYS A 24 -7.830 -5.189 -6.155 1.00 0.00 C ATOM 331 O LYS A 24 -7.859 -4.842 -7.336 1.00 0.00 O ATOM 332 CB LYS A 24 -8.085 -2.777 -5.544 1.00 0.00 C ATOM 333 CG LYS A 24 -9.557 -2.467 -5.325 1.00 0.00 C ATOM 334 CD LYS A 24 -9.969 -1.190 -6.039 1.00 0.00 C ATOM 335 CE LYS A 24 -10.992 -0.407 -5.232 1.00 0.00 C ATOM 336 NZ LYS A 24 -12.007 0.246 -6.105 1.00 0.00 N ATOM 0 H LYS A 24 -6.191 -4.364 -3.568 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.315 -4.446 -4.211 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.484 -2.020 -5.040 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.861 -2.704 -6.608 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.163 -3.298 -5.686 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.754 -2.368 -4.258 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.090 -0.570 -6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.385 -1.436 -7.016 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.492 -1.077 -4.532 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.482 0.352 -4.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.686 0.770 -5.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.533 0.904 -6.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.512 -0.479 -6.653 1.00 0.00 H new ATOM 350 N THR A 25 -7.933 -6.458 -5.772 1.00 0.00 N ATOM 351 CA THR A 25 -8.091 -7.539 -6.739 1.00 0.00 C ATOM 352 C THR A 25 -9.425 -8.252 -6.543 1.00 0.00 C ATOM 353 O THR A 25 -10.144 -7.992 -5.578 1.00 0.00 O ATOM 354 CB THR A 25 -6.941 -8.538 -6.610 1.00 0.00 C ATOM 355 OG1 THR A 25 -7.065 -9.294 -5.418 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.577 -7.883 -6.598 1.00 0.00 C ATOM 0 H THR A 25 -7.910 -6.763 -4.799 1.00 0.00 H new ATOM 0 HA THR A 25 -8.075 -7.105 -7.739 1.00 0.00 H new ATOM 0 HB THR A 25 -7.012 -9.175 -7.492 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.756 -8.759 -4.658 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.807 -8.648 -6.504 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.430 -7.332 -7.527 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.511 -7.196 -5.754 1.00 0.00 H new ATOM 364 N SER A 26 -9.749 -9.153 -7.465 1.00 0.00 N ATOM 365 CA SER A 26 -10.997 -9.904 -7.394 1.00 0.00 C ATOM 366 C SER A 26 -10.902 -11.021 -6.359 1.00 0.00 C ATOM 367 O SER A 26 -11.899 -11.393 -5.740 1.00 0.00 O ATOM 368 CB SER A 26 -11.342 -10.491 -8.764 1.00 0.00 C ATOM 369 OG SER A 26 -12.650 -11.035 -8.771 1.00 0.00 O ATOM 0 H SER A 26 -9.165 -9.381 -8.270 1.00 0.00 H new ATOM 0 HA SER A 26 -11.788 -9.218 -7.090 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.263 -9.715 -9.526 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.621 -11.266 -9.023 1.00 0.00 H new ATOM 0 HG SER A 26 -12.847 -11.402 -9.658 1.00 0.00 H new ATOM 375 N VAL A 27 -9.697 -11.552 -6.177 1.00 0.00 N ATOM 376 CA VAL A 27 -9.474 -12.627 -5.218 1.00 0.00 C ATOM 377 C VAL A 27 -9.412 -12.088 -3.793 1.00 0.00 C ATOM 378 O VAL A 27 -9.873 -12.736 -2.853 1.00 0.00 O ATOM 379 CB VAL A 27 -8.171 -13.390 -5.522 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.057 -14.625 -4.641 1.00 0.00 C ATOM 381 CG2 VAL A 27 -8.106 -13.769 -6.994 1.00 0.00 C ATOM 0 H VAL A 27 -8.861 -11.255 -6.681 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.317 -13.312 -5.309 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.328 -12.735 -5.301 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.130 -15.151 -4.870 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.055 -14.325 -3.593 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.904 -15.285 -4.828 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.179 -14.307 -7.191 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.955 -14.405 -7.244 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.138 -12.866 -7.604 1.00 0.00 H new ATOM 391 N SER A 28 -8.840 -10.899 -3.640 1.00 0.00 N ATOM 392 CA SER A 28 -8.717 -10.271 -2.330 1.00 0.00 C ATOM 393 C SER A 28 -8.060 -8.899 -2.442 1.00 0.00 C ATOM 394 O SER A 28 -6.959 -8.769 -2.978 1.00 0.00 O ATOM 395 CB SER A 28 -7.904 -11.162 -1.387 1.00 0.00 C ATOM 396 OG SER A 28 -8.743 -12.068 -0.692 1.00 0.00 O ATOM 0 H SER A 28 -8.454 -10.350 -4.408 1.00 0.00 H new ATOM 0 HA SER A 28 -9.720 -10.142 -1.923 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.159 -11.716 -1.958 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.362 -10.542 -0.673 1.00 0.00 H new ATOM 0 HG SER A 28 -9.130 -12.707 -1.326 1.00 0.00 H new ATOM 402 N SER A 29 -8.742 -7.879 -1.934 1.00 0.00 N ATOM 403 CA SER A 29 -8.225 -6.516 -1.977 1.00 0.00 C ATOM 404 C SER A 29 -7.376 -6.218 -0.744 1.00 0.00 C ATOM 405 O SER A 29 -7.746 -6.569 0.376 1.00 0.00 O ATOM 406 CB SER A 29 -9.376 -5.513 -2.072 1.00 0.00 C ATOM 407 OG SER A 29 -10.250 -5.840 -3.139 1.00 0.00 O ATOM 0 H SER A 29 -9.655 -7.970 -1.487 1.00 0.00 H new ATOM 0 HA SER A 29 -7.596 -6.420 -2.862 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.931 -5.501 -1.134 1.00 0.00 H new ATOM 0 HB3 SER A 29 -8.977 -4.509 -2.219 1.00 0.00 H new ATOM 0 HG SER A 29 -10.978 -5.185 -3.178 1.00 0.00 H new ATOM 413 N HIS A 30 -6.237 -5.568 -0.960 1.00 0.00 N ATOM 414 CA HIS A 30 -5.336 -5.222 0.134 1.00 0.00 C ATOM 415 C HIS A 30 -5.436 -3.739 0.474 1.00 0.00 C ATOM 416 O HIS A 30 -5.765 -2.916 -0.380 1.00 0.00 O ATOM 417 CB HIS A 30 -3.895 -5.577 -0.234 1.00 0.00 C ATOM 418 CG HIS A 30 -3.617 -7.049 -0.216 1.00 0.00 C ATOM 419 ND1 HIS A 30 -2.349 -7.574 -0.086 1.00 0.00 N ATOM 420 CD2 HIS A 30 -4.454 -8.110 -0.310 1.00 0.00 C ATOM 421 CE1 HIS A 30 -2.417 -8.894 -0.103 1.00 0.00 C ATOM 422 NE2 HIS A 30 -3.683 -9.243 -0.237 1.00 0.00 N ATOM 0 H HIS A 30 -5.916 -5.270 -1.881 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.632 -5.797 1.011 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.676 -5.186 -1.228 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.218 -5.079 0.461 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.528 -8.071 -0.422 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.580 -9.571 -0.021 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.032 -10.200 -0.279 1.00 0.00 H new ATOM 431 N TYR A 31 -5.148 -3.404 1.728 1.00 0.00 N ATOM 432 CA TYR A 31 -5.205 -2.020 2.183 1.00 0.00 C ATOM 433 C TYR A 31 -3.859 -1.579 2.749 1.00 0.00 C ATOM 434 O TYR A 31 -2.947 -2.390 2.913 1.00 0.00 O ATOM 435 CB TYR A 31 -6.296 -1.853 3.241 1.00 0.00 C ATOM 436 CG TYR A 31 -7.684 -1.698 2.662 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.512 -2.801 2.491 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.166 -0.451 2.286 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.782 -2.664 1.961 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.434 -0.306 1.757 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.238 -1.415 1.596 1.00 0.00 C ATOM 442 OH TYR A 31 -11.501 -1.275 1.069 1.00 0.00 O ATOM 0 H TYR A 31 -4.873 -4.073 2.447 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.443 -1.391 1.325 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.283 -2.718 3.904 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.067 -0.980 3.852 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.158 -3.781 2.777 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.539 0.420 2.409 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -10.413 -3.531 1.834 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -9.794 0.671 1.471 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.668 -0.331 0.866 1.00 0.00 H new ATOM 452 N CYS A 32 -3.742 -0.289 3.047 1.00 0.00 N ATOM 453 CA CYS A 32 -2.507 0.260 3.595 1.00 0.00 C ATOM 454 C CYS A 32 -2.769 0.970 4.919 1.00 0.00 C ATOM 455 O CYS A 32 -3.857 1.499 5.146 1.00 0.00 O ATOM 456 CB CYS A 32 -1.870 1.232 2.600 1.00 0.00 C ATOM 457 SG CYS A 32 -0.684 0.455 1.457 1.00 0.00 S ATOM 0 H CYS A 32 -4.487 0.395 2.918 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.820 -0.567 3.775 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.659 1.709 2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.361 2.021 3.154 1.00 0.00 H new ATOM 462 N THR A 33 -1.765 0.977 5.790 1.00 0.00 N ATOM 463 CA THR A 33 -1.888 1.624 7.092 1.00 0.00 C ATOM 464 C THR A 33 -0.988 2.853 7.179 1.00 0.00 C ATOM 465 O THR A 33 -0.596 3.270 8.268 1.00 0.00 O ATOM 466 CB THR A 33 -1.534 0.639 8.207 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.636 1.261 9.476 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.135 0.074 8.084 1.00 0.00 C ATOM 0 H THR A 33 -0.858 0.543 5.618 1.00 0.00 H new ATOM 0 HA THR A 33 -2.922 1.946 7.213 1.00 0.00 H new ATOM 0 HB THR A 33 -2.249 -0.178 8.109 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.304 2.181 9.417 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.052 -0.617 8.906 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.038 -0.455 7.136 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.590 0.887 8.122 1.00 0.00 H new ATOM 476 N GLY A 34 -0.664 3.430 6.024 1.00 0.00 N ATOM 477 CA GLY A 34 0.187 4.607 5.996 1.00 0.00 C ATOM 478 C GLY A 34 1.511 4.386 6.702 1.00 0.00 C ATOM 479 O GLY A 34 2.074 5.314 7.284 1.00 0.00 O ATOM 0 H GLY A 34 -0.975 3.104 5.109 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.375 4.891 4.960 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.336 5.440 6.465 1.00 0.00 H new ATOM 483 N ARG A 35 2.008 3.155 6.653 1.00 0.00 N ATOM 484 CA ARG A 35 3.273 2.815 7.294 1.00 0.00 C ATOM 485 C ARG A 35 4.377 2.640 6.260 1.00 0.00 C ATOM 486 O ARG A 35 5.326 3.422 6.208 1.00 0.00 O ATOM 487 CB ARG A 35 3.123 1.536 8.120 1.00 0.00 C ATOM 488 CG ARG A 35 2.533 1.769 9.501 1.00 0.00 C ATOM 489 CD ARG A 35 3.487 2.550 10.390 1.00 0.00 C ATOM 490 NE ARG A 35 4.809 1.931 10.452 1.00 0.00 N ATOM 491 CZ ARG A 35 5.903 2.560 10.874 1.00 0.00 C ATOM 492 NH1 ARG A 35 5.838 3.824 11.272 1.00 0.00 N ATOM 493 NH2 ARG A 35 7.066 1.923 10.898 1.00 0.00 N ATOM 0 H ARG A 35 1.554 2.376 6.176 1.00 0.00 H new ATOM 0 HA ARG A 35 3.548 3.636 7.956 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.489 0.835 7.577 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.100 1.065 8.226 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.593 2.312 9.409 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.303 0.810 9.966 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.581 3.569 10.014 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.071 2.619 11.395 1.00 0.00 H new ATOM 0 HE ARG A 35 4.899 0.960 10.154 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.946 4.319 11.256 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.680 4.301 11.595 1.00 0.00 H new ATOM 0 HH21 ARG A 35 7.122 0.951 10.593 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.905 2.405 11.221 1.00 0.00 H new ATOM 507 N SER A 36 4.243 1.608 5.440 1.00 0.00 N ATOM 508 CA SER A 36 5.226 1.320 4.402 1.00 0.00 C ATOM 509 C SER A 36 4.551 1.149 3.045 1.00 0.00 C ATOM 510 O SER A 36 3.324 1.098 2.953 1.00 0.00 O ATOM 511 CB SER A 36 6.016 0.058 4.754 1.00 0.00 C ATOM 512 OG SER A 36 6.896 -0.303 3.703 1.00 0.00 O ATOM 0 H SER A 36 3.461 0.954 5.472 1.00 0.00 H new ATOM 0 HA SER A 36 5.912 2.165 4.342 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.586 0.225 5.668 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.327 -0.763 4.953 1.00 0.00 H new ATOM 0 HG SER A 36 7.390 -1.111 3.953 1.00 0.00 H new ATOM 518 N CYS A 37 5.360 1.060 1.994 1.00 0.00 N ATOM 519 CA CYS A 37 4.841 0.895 0.642 1.00 0.00 C ATOM 520 C CYS A 37 4.349 -0.532 0.419 1.00 0.00 C ATOM 521 O CYS A 37 3.414 -0.764 -0.349 1.00 0.00 O ATOM 522 CB CYS A 37 5.919 1.241 -0.386 1.00 0.00 C ATOM 523 SG CYS A 37 6.153 3.030 -0.644 1.00 0.00 S ATOM 0 H CYS A 37 6.378 1.099 2.053 1.00 0.00 H new ATOM 0 HA CYS A 37 3.998 1.575 0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.865 0.804 -0.066 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.660 0.778 -1.338 1.00 0.00 H new ATOM 528 N GLU A 38 4.984 -1.484 1.094 1.00 0.00 N ATOM 529 CA GLU A 38 4.611 -2.888 0.969 1.00 0.00 C ATOM 530 C GLU A 38 3.235 -3.142 1.576 1.00 0.00 C ATOM 531 O GLU A 38 2.979 -2.789 2.728 1.00 0.00 O ATOM 532 CB GLU A 38 5.653 -3.777 1.649 1.00 0.00 C ATOM 533 CG GLU A 38 5.383 -5.264 1.487 1.00 0.00 C ATOM 534 CD GLU A 38 4.626 -5.851 2.662 1.00 0.00 C ATOM 535 OE1 GLU A 38 4.697 -7.082 2.860 1.00 0.00 O ATOM 536 OE2 GLU A 38 3.962 -5.079 3.385 1.00 0.00 O ATOM 0 H GLU A 38 5.759 -1.309 1.733 1.00 0.00 H new ATOM 0 HA GLU A 38 4.571 -3.134 -0.092 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.637 -3.548 1.239 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.686 -3.536 2.711 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.812 -5.428 0.573 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.330 -5.791 1.370 1.00 0.00 H new ATOM 543 N CYS A 39 2.352 -3.755 0.795 1.00 0.00 N ATOM 544 CA CYS A 39 1.002 -4.056 1.256 1.00 0.00 C ATOM 545 C CYS A 39 1.003 -5.260 2.195 1.00 0.00 C ATOM 546 O CYS A 39 1.869 -6.130 2.101 1.00 0.00 O ATOM 547 CB CYS A 39 0.081 -4.325 0.064 1.00 0.00 C ATOM 548 SG CYS A 39 0.002 -2.958 -1.137 1.00 0.00 S ATOM 0 H CYS A 39 2.547 -4.053 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 39 0.631 -3.190 1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.421 -5.225 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.924 -4.528 0.434 1.00 0.00 H new ATOM 553 N PRO A 40 0.028 -5.325 3.118 1.00 0.00 N ATOM 554 CA PRO A 40 -0.080 -6.430 4.076 1.00 0.00 C ATOM 555 C PRO A 40 -0.483 -7.740 3.407 1.00 0.00 C ATOM 556 O PRO A 40 -0.853 -7.760 2.233 1.00 0.00 O ATOM 557 CB PRO A 40 -1.173 -5.962 5.039 1.00 0.00 C ATOM 558 CG PRO A 40 -1.997 -5.010 4.243 1.00 0.00 C ATOM 559 CD PRO A 40 -1.045 -4.329 3.298 1.00 0.00 C ATOM 0 HA PRO A 40 0.872 -6.641 4.563 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.771 -6.800 5.396 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.746 -5.478 5.917 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.781 -5.535 3.697 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.490 -4.285 4.890 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.526 -4.081 2.352 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.663 -3.397 3.715 1.00 0.00 H new ATOM 567 N SER A 41 -0.410 -8.831 4.162 1.00 0.00 N ATOM 568 CA SER A 41 -0.768 -10.146 3.642 1.00 0.00 C ATOM 569 C SER A 41 -2.076 -10.636 4.255 1.00 0.00 C ATOM 570 O SER A 41 -2.839 -11.360 3.616 1.00 0.00 O ATOM 571 CB SER A 41 0.350 -11.151 3.925 1.00 0.00 C ATOM 572 OG SER A 41 1.523 -10.827 3.199 1.00 0.00 O ATOM 0 H SER A 41 -0.106 -8.831 5.136 1.00 0.00 H new ATOM 0 HA SER A 41 -0.904 -10.058 2.564 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.571 -11.163 4.992 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.018 -12.154 3.657 1.00 0.00 H new ATOM 0 HG SER A 41 2.223 -11.483 3.399 1.00 0.00 H new ATOM 578 N TYR A 42 -2.327 -10.237 5.498 1.00 0.00 N ATOM 579 CA TYR A 42 -3.543 -10.637 6.197 1.00 0.00 C ATOM 580 C TYR A 42 -4.701 -9.700 5.854 1.00 0.00 C ATOM 581 O TYR A 42 -4.703 -8.534 6.250 1.00 0.00 O ATOM 582 CB TYR A 42 -3.307 -10.646 7.710 1.00 0.00 C ATOM 583 CG TYR A 42 -3.038 -9.277 8.297 1.00 0.00 C ATOM 584 CD1 TYR A 42 -4.054 -8.549 8.903 1.00 0.00 C ATOM 585 CD2 TYR A 42 -1.769 -8.715 8.246 1.00 0.00 C ATOM 586 CE1 TYR A 42 -3.813 -7.299 9.440 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.520 -7.466 8.782 1.00 0.00 C ATOM 588 CZ TYR A 42 -2.545 -6.762 9.377 1.00 0.00 C ATOM 589 OH TYR A 42 -2.301 -5.518 9.912 1.00 0.00 O ATOM 0 H TYR A 42 -1.705 -9.638 6.041 1.00 0.00 H new ATOM 0 HA TYR A 42 -3.806 -11.644 5.872 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.180 -11.076 8.201 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -2.462 -11.298 7.932 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.049 -8.967 8.955 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -0.964 -9.263 7.780 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -4.614 -6.745 9.907 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.527 -7.043 8.735 1.00 0.00 H new ATOM 0 HH TYR A 42 -1.357 -5.287 9.786 1.00 0.00 H new ATOM 599 N PRO A 43 -5.707 -10.195 5.108 1.00 0.00 N ATOM 600 CA PRO A 43 -6.868 -9.388 4.718 1.00 0.00 C ATOM 601 C PRO A 43 -7.775 -9.069 5.902 1.00 0.00 C ATOM 602 O PRO A 43 -8.472 -9.944 6.416 1.00 0.00 O ATOM 603 CB PRO A 43 -7.598 -10.276 3.709 1.00 0.00 C ATOM 604 CG PRO A 43 -7.203 -11.665 4.074 1.00 0.00 C ATOM 605 CD PRO A 43 -5.793 -11.573 4.587 1.00 0.00 C ATOM 0 HA PRO A 43 -6.573 -8.419 4.316 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.678 -10.142 3.772 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.306 -10.037 2.686 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.869 -12.073 4.834 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.262 -12.327 3.210 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.600 -12.310 5.367 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.065 -11.749 3.795 1.00 0.00 H new ATOM 613 N GLY A 44 -7.761 -7.811 6.330 1.00 0.00 N ATOM 614 CA GLY A 44 -8.586 -7.400 7.450 1.00 0.00 C ATOM 615 C GLY A 44 -10.064 -7.399 7.113 1.00 0.00 C ATOM 616 O GLY A 44 -10.853 -6.834 7.899 1.00 0.00 O ATOM 617 OXT GLY A 44 -10.433 -7.963 6.061 1.00 0.00 O ATOM 0 H GLY A 44 -7.193 -7.069 5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.409 -8.069 8.292 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.289 -6.401 7.769 1.00 0.00 H new