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 -10:sc= 1.05 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.817 X(o=-0.82,f=-0.35) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -106:sc= 1.1 (180deg=-0.628) USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.43 USER MOD Single : A 21 THR OG1 : rot 67:sc= 0.0594 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -90:sc= 1.03 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 160:sc=-0.00767 USER MOD Single : A 30 HIS : no HD1:sc= -1.18 K(o=-1.2,f=-2.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -48:sc= 1.18 USER MOD Single : A 36 SER OG : rot -170:sc= -0.555 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 11.775 7.177 -0.730 1.00 0.00 N ATOM 43 CA CYS A 4 10.540 7.165 -1.506 1.00 0.00 C ATOM 44 C CYS A 4 9.787 5.853 -1.315 1.00 0.00 C ATOM 45 O CYS A 4 8.568 5.845 -1.147 1.00 0.00 O ATOM 46 CB CYS A 4 10.842 7.381 -2.991 1.00 0.00 C ATOM 47 SG CYS A 4 10.999 9.131 -3.473 1.00 0.00 S ATOM 0 HA CYS A 4 9.910 7.979 -1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.767 6.862 -3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.049 6.922 -3.582 1.00 0.00 H new ATOM 52 N THR A 5 10.522 4.748 -1.343 1.00 0.00 N ATOM 53 CA THR A 5 9.930 3.425 -1.173 1.00 0.00 C ATOM 54 C THR A 5 8.879 3.158 -2.246 1.00 0.00 C ATOM 55 O THR A 5 7.801 3.752 -2.235 1.00 0.00 O ATOM 56 CB THR A 5 9.303 3.291 0.217 1.00 0.00 C ATOM 57 OG1 THR A 5 8.027 3.905 0.255 1.00 0.00 O ATOM 58 CG2 THR A 5 10.142 3.908 1.317 1.00 0.00 C ATOM 0 H THR A 5 11.532 4.741 -1.482 1.00 0.00 H new ATOM 0 HA THR A 5 10.725 2.686 -1.274 1.00 0.00 H new ATOM 0 HB THR A 5 9.231 2.218 0.396 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.885 4.417 -0.569 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.639 3.777 2.275 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.116 3.420 1.349 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.276 4.972 1.120 1.00 0.00 H new ATOM 66 N THR A 6 9.200 2.260 -3.172 1.00 0.00 N ATOM 67 CA THR A 6 8.284 1.915 -4.252 1.00 0.00 C ATOM 68 C THR A 6 7.361 0.772 -3.839 1.00 0.00 C ATOM 69 O THR A 6 7.770 -0.140 -3.120 1.00 0.00 O ATOM 70 CB THR A 6 9.066 1.526 -5.508 1.00 0.00 C ATOM 71 OG1 THR A 6 9.890 0.402 -5.257 1.00 0.00 O ATOM 72 CG2 THR A 6 9.951 2.638 -6.029 1.00 0.00 C ATOM 0 H THR A 6 10.088 1.758 -3.196 1.00 0.00 H new ATOM 0 HA THR A 6 7.673 2.791 -4.470 1.00 0.00 H new ATOM 0 HB THR A 6 8.311 1.301 -6.261 1.00 0.00 H new ATOM 0 HG1 THR A 6 10.381 0.167 -6.072 1.00 0.00 H new ATOM 0 HG21 THR A 6 10.477 2.297 -6.920 1.00 0.00 H new ATOM 0 HG22 THR A 6 9.338 3.504 -6.279 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.676 2.915 -5.263 1.00 0.00 H new ATOM 80 N GLY A 7 6.116 0.828 -4.300 1.00 0.00 N ATOM 81 CA GLY A 7 5.155 -0.208 -3.969 1.00 0.00 C ATOM 82 C GLY A 7 3.741 0.160 -4.376 1.00 0.00 C ATOM 83 O GLY A 7 3.479 1.303 -4.750 1.00 0.00 O ATOM 0 H GLY A 7 5.755 1.572 -4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.442 -1.136 -4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.183 -0.396 -2.896 1.00 0.00 H new ATOM 87 N PRO A 8 2.798 -0.796 -4.313 1.00 0.00 N ATOM 88 CA PRO A 8 1.399 -0.552 -4.682 1.00 0.00 C ATOM 89 C PRO A 8 0.793 0.620 -3.917 1.00 0.00 C ATOM 90 O PRO A 8 -0.125 1.282 -4.402 1.00 0.00 O ATOM 91 CB PRO A 8 0.694 -1.858 -4.304 1.00 0.00 C ATOM 92 CG PRO A 8 1.768 -2.890 -4.314 1.00 0.00 C ATOM 93 CD PRO A 8 3.022 -2.186 -3.878 1.00 0.00 C ATOM 0 HA PRO A 8 1.298 -0.288 -5.735 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.226 -1.784 -3.322 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.095 -2.102 -5.016 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.527 -3.711 -3.639 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.887 -3.320 -5.309 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.166 -2.252 -2.800 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.908 -2.616 -4.345 1.00 0.00 H new ATOM 101 N CYS A 9 1.310 0.869 -2.719 1.00 0.00 N ATOM 102 CA CYS A 9 0.818 1.961 -1.886 1.00 0.00 C ATOM 103 C CYS A 9 1.390 3.299 -2.342 1.00 0.00 C ATOM 104 O CYS A 9 0.750 4.341 -2.196 1.00 0.00 O ATOM 105 CB CYS A 9 1.178 1.713 -0.420 1.00 0.00 C ATOM 106 SG CYS A 9 0.414 2.890 0.742 1.00 0.00 S ATOM 0 H CYS A 9 2.069 0.330 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.267 1.999 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.875 0.702 -0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.261 1.761 -0.310 1.00 0.00 H new ATOM 111 N CYS A 10 2.599 3.265 -2.893 1.00 0.00 N ATOM 112 CA CYS A 10 3.256 4.477 -3.369 1.00 0.00 C ATOM 113 C CYS A 10 3.130 4.605 -4.884 1.00 0.00 C ATOM 114 O CYS A 10 3.299 3.630 -5.615 1.00 0.00 O ATOM 115 CB CYS A 10 4.733 4.475 -2.968 1.00 0.00 C ATOM 116 SG CYS A 10 5.047 3.872 -1.277 1.00 0.00 S ATOM 0 H CYS A 10 3.143 2.412 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 10 2.763 5.332 -2.907 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.288 3.855 -3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.124 5.488 -3.059 1.00 0.00 H new ATOM 121 N ARG A 11 2.831 5.814 -5.347 1.00 0.00 N ATOM 122 CA ARG A 11 2.681 6.069 -6.775 1.00 0.00 C ATOM 123 C ARG A 11 4.002 6.521 -7.389 1.00 0.00 C ATOM 124 O ARG A 11 4.601 5.807 -8.193 1.00 0.00 O ATOM 125 CB ARG A 11 1.604 7.129 -7.015 1.00 0.00 C ATOM 126 CG ARG A 11 0.772 6.879 -8.262 1.00 0.00 C ATOM 127 CD ARG A 11 -0.632 7.444 -8.117 1.00 0.00 C ATOM 128 NE ARG A 11 -1.158 7.934 -9.389 1.00 0.00 N ATOM 129 CZ ARG A 11 -1.605 7.143 -10.361 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.590 5.824 -10.212 1.00 0.00 N ATOM 131 NH2 ARG A 11 -2.067 7.671 -11.486 1.00 0.00 N ATOM 0 H ARG A 11 2.688 6.632 -4.755 1.00 0.00 H new ATOM 0 HA ARG A 11 2.378 5.138 -7.255 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.943 7.166 -6.149 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.080 8.106 -7.095 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.261 7.333 -9.124 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.716 5.808 -8.455 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.294 6.673 -7.724 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.623 8.257 -7.391 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.184 8.942 -9.541 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.235 5.412 -9.349 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.934 5.222 -10.960 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.080 8.684 -11.606 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.410 7.064 -12.231 1.00 0.00 H new ATOM 145 N GLN A 12 4.450 7.712 -7.006 1.00 0.00 N ATOM 146 CA GLN A 12 5.699 8.261 -7.520 1.00 0.00 C ATOM 147 C GLN A 12 6.762 8.326 -6.427 1.00 0.00 C ATOM 148 O GLN A 12 7.959 8.270 -6.710 1.00 0.00 O ATOM 149 CB GLN A 12 5.466 9.657 -8.102 1.00 0.00 C ATOM 150 CG GLN A 12 4.877 9.641 -9.503 1.00 0.00 C ATOM 151 CD GLN A 12 3.392 9.948 -9.514 1.00 0.00 C ATOM 152 OE1 GLN A 12 2.951 10.962 -8.974 1.00 0.00 O ATOM 153 NE2 GLN A 12 2.611 9.069 -10.132 1.00 0.00 N ATOM 0 H GLN A 12 3.966 8.316 -6.341 1.00 0.00 H new ATOM 0 HA GLN A 12 6.057 7.599 -8.308 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.797 10.210 -7.442 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.413 10.196 -8.121 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.400 10.371 -10.121 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.045 8.663 -9.953 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.019 8.241 -10.567 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.603 9.222 -10.172 1.00 0.00 H new ATOM 162 N CYS A 13 6.320 8.445 -5.179 1.00 0.00 N ATOM 163 CA CYS A 13 7.238 8.519 -4.048 1.00 0.00 C ATOM 164 C CYS A 13 6.476 8.530 -2.726 1.00 0.00 C ATOM 165 O CYS A 13 6.894 7.903 -1.752 1.00 0.00 O ATOM 166 CB CYS A 13 8.112 9.770 -4.158 1.00 0.00 C ATOM 167 SG CYS A 13 9.290 9.981 -2.783 1.00 0.00 S ATOM 0 H CYS A 13 5.333 8.492 -4.926 1.00 0.00 H new ATOM 0 HA CYS A 13 7.875 7.635 -4.070 1.00 0.00 H new ATOM 0 HB2 CYS A 13 8.668 9.730 -5.095 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.467 10.647 -4.207 1.00 0.00 H new ATOM 172 N LYS A 14 5.357 9.247 -2.698 1.00 0.00 N ATOM 173 CA LYS A 14 4.539 9.339 -1.494 1.00 0.00 C ATOM 174 C LYS A 14 3.681 8.090 -1.321 1.00 0.00 C ATOM 175 O LYS A 14 3.381 7.391 -2.288 1.00 0.00 O ATOM 176 CB LYS A 14 3.647 10.580 -1.553 1.00 0.00 C ATOM 177 CG LYS A 14 4.338 11.849 -1.081 1.00 0.00 C ATOM 178 CD LYS A 14 4.046 12.130 0.384 1.00 0.00 C ATOM 179 CE LYS A 14 4.647 11.064 1.286 1.00 0.00 C ATOM 180 NZ LYS A 14 4.937 11.588 2.649 1.00 0.00 N ATOM 0 H LYS A 14 4.996 9.772 -3.495 1.00 0.00 H new ATOM 0 HA LYS A 14 5.207 9.420 -0.637 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.304 10.723 -2.578 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.761 10.410 -0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.414 11.755 -1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.007 12.692 -1.687 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.447 13.106 0.655 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.968 12.174 0.539 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.960 10.221 1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.567 10.687 0.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.346 10.830 3.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.613 12.376 2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.056 11.925 3.086 1.00 0.00 H new ATOM 194 N LEU A 15 3.288 7.816 -0.081 1.00 0.00 N ATOM 195 CA LEU A 15 2.464 6.652 0.221 1.00 0.00 C ATOM 196 C LEU A 15 0.995 7.044 0.343 1.00 0.00 C ATOM 197 O LEU A 15 0.670 8.135 0.811 1.00 0.00 O ATOM 198 CB LEU A 15 2.937 5.987 1.515 1.00 0.00 C ATOM 199 CG LEU A 15 3.265 6.952 2.656 1.00 0.00 C ATOM 200 CD1 LEU A 15 2.944 6.317 4.000 1.00 0.00 C ATOM 201 CD2 LEU A 15 4.727 7.368 2.596 1.00 0.00 C ATOM 0 H LEU A 15 3.527 8.385 0.731 1.00 0.00 H new ATOM 0 HA LEU A 15 2.565 5.943 -0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.165 5.296 1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.824 5.392 1.297 1.00 0.00 H new ATOM 0 HG LEU A 15 2.649 7.844 2.543 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.184 7.018 4.800 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.884 6.068 4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.535 5.409 4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.944 8.054 3.414 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.360 6.485 2.685 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.926 7.863 1.645 1.00 0.00 H new ATOM 213 N LYS A 16 0.111 6.146 -0.080 1.00 0.00 N ATOM 214 CA LYS A 16 -1.324 6.398 -0.018 1.00 0.00 C ATOM 215 C LYS A 16 -1.772 6.656 1.419 1.00 0.00 C ATOM 216 O LYS A 16 -1.177 6.140 2.366 1.00 0.00 O ATOM 217 CB LYS A 16 -2.096 5.213 -0.603 1.00 0.00 C ATOM 218 CG LYS A 16 -2.463 5.390 -2.068 1.00 0.00 C ATOM 219 CD LYS A 16 -2.161 4.137 -2.875 1.00 0.00 C ATOM 220 CE LYS A 16 -1.745 4.478 -4.297 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.437 5.189 -4.340 1.00 0.00 N ATOM 0 H LYS A 16 0.363 5.238 -0.469 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.537 7.289 -0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.496 4.310 -0.494 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.007 5.062 -0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.523 5.631 -2.152 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.911 6.233 -2.483 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.367 3.572 -2.388 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.042 3.495 -2.896 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.680 3.563 -4.885 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.511 5.100 -4.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.595 6.195 -4.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.037 5.100 -3.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.162 4.770 -5.080 1.00 0.00 H new ATOM 235 N PRO A 17 -2.832 7.462 1.601 1.00 0.00 N ATOM 236 CA PRO A 17 -3.360 7.788 2.930 1.00 0.00 C ATOM 237 C PRO A 17 -3.675 6.544 3.751 1.00 0.00 C ATOM 238 O PRO A 17 -4.053 5.506 3.208 1.00 0.00 O ATOM 239 CB PRO A 17 -4.644 8.565 2.627 1.00 0.00 C ATOM 240 CG PRO A 17 -4.439 9.123 1.262 1.00 0.00 C ATOM 241 CD PRO A 17 -3.599 8.118 0.525 1.00 0.00 C ATOM 0 HA PRO A 17 -2.638 8.348 3.525 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.517 7.914 2.661 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.808 9.357 3.357 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.392 9.280 0.757 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.940 10.091 1.307 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.214 7.404 -0.023 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.943 8.598 -0.202 1.00 0.00 H new ATOM 249 N ALA A 18 -3.518 6.658 5.066 1.00 0.00 N ATOM 250 CA ALA A 18 -3.786 5.545 5.969 1.00 0.00 C ATOM 251 C ALA A 18 -5.218 5.045 5.813 1.00 0.00 C ATOM 252 O ALA A 18 -6.174 5.765 6.103 1.00 0.00 O ATOM 253 CB ALA A 18 -3.524 5.960 7.409 1.00 0.00 C ATOM 0 H ALA A 18 -3.206 7.511 5.530 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.113 4.728 5.709 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.728 5.120 8.073 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.482 6.263 7.517 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.174 6.795 7.671 1.00 0.00 H new ATOM 259 N GLY A 19 -5.359 3.808 5.349 1.00 0.00 N ATOM 260 CA GLY A 19 -6.677 3.232 5.159 1.00 0.00 C ATOM 261 C GLY A 19 -7.068 3.152 3.696 1.00 0.00 C ATOM 262 O GLY A 19 -8.251 3.063 3.367 1.00 0.00 O ATOM 0 H GLY A 19 -4.583 3.194 5.101 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.700 2.233 5.593 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.413 3.830 5.697 1.00 0.00 H new ATOM 266 N THR A 20 -6.072 3.183 2.815 1.00 0.00 N ATOM 267 CA THR A 20 -6.319 3.113 1.379 1.00 0.00 C ATOM 268 C THR A 20 -5.752 1.824 0.793 1.00 0.00 C ATOM 269 O THR A 20 -4.609 1.456 1.066 1.00 0.00 O ATOM 270 CB THR A 20 -5.701 4.322 0.675 1.00 0.00 C ATOM 271 OG1 THR A 20 -6.203 5.529 1.219 1.00 0.00 O ATOM 272 CG2 THR A 20 -5.963 4.345 -0.815 1.00 0.00 C ATOM 0 H THR A 20 -5.087 3.256 3.071 1.00 0.00 H new ATOM 0 HA THR A 20 -7.397 3.121 1.219 1.00 0.00 H new ATOM 0 HB THR A 20 -4.627 4.233 0.837 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.653 5.796 1.985 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.497 5.228 -1.253 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.543 3.449 -1.272 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.038 4.374 -0.995 1.00 0.00 H new ATOM 280 N THR A 21 -6.559 1.143 -0.012 1.00 0.00 N ATOM 281 CA THR A 21 -6.141 -0.106 -0.638 1.00 0.00 C ATOM 282 C THR A 21 -4.904 0.103 -1.504 1.00 0.00 C ATOM 283 O THR A 21 -4.836 1.047 -2.291 1.00 0.00 O ATOM 284 CB THR A 21 -7.277 -0.678 -1.485 1.00 0.00 C ATOM 285 OG1 THR A 21 -6.809 -1.731 -2.309 1.00 0.00 O ATOM 286 CG2 THR A 21 -7.925 0.354 -2.378 1.00 0.00 C ATOM 0 H THR A 21 -7.508 1.435 -0.247 1.00 0.00 H new ATOM 0 HA THR A 21 -5.891 -0.813 0.153 1.00 0.00 H new ATOM 0 HB THR A 21 -8.019 -1.039 -0.773 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.544 -2.491 -1.750 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.724 -0.113 -2.954 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.340 1.155 -1.767 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.180 0.765 -3.059 1.00 0.00 H new ATOM 294 N CYS A 22 -3.929 -0.786 -1.354 1.00 0.00 N ATOM 295 CA CYS A 22 -2.693 -0.702 -2.123 1.00 0.00 C ATOM 296 C CYS A 22 -2.696 -1.715 -3.264 1.00 0.00 C ATOM 297 O CYS A 22 -2.114 -1.475 -4.322 1.00 0.00 O ATOM 298 CB CYS A 22 -1.484 -0.939 -1.217 1.00 0.00 C ATOM 299 SG CYS A 22 -1.401 -2.616 -0.508 1.00 0.00 S ATOM 0 H CYS A 22 -3.970 -1.573 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.626 0.299 -2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.574 -0.752 -1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.505 -0.213 -0.404 1.00 0.00 H new ATOM 304 N TRP A 23 -3.356 -2.846 -3.041 1.00 0.00 N ATOM 305 CA TRP A 23 -3.438 -3.896 -4.050 1.00 0.00 C ATOM 306 C TRP A 23 -4.872 -4.390 -4.204 1.00 0.00 C ATOM 307 O TRP A 23 -5.623 -4.459 -3.231 1.00 0.00 O ATOM 308 CB TRP A 23 -2.522 -5.064 -3.677 1.00 0.00 C ATOM 309 CG TRP A 23 -2.486 -6.142 -4.717 1.00 0.00 C ATOM 310 CD1 TRP A 23 -2.482 -5.973 -6.071 1.00 0.00 C ATOM 311 CD2 TRP A 23 -2.450 -7.555 -4.487 1.00 0.00 C ATOM 312 NE1 TRP A 23 -2.445 -7.195 -6.698 1.00 0.00 N ATOM 313 CE2 TRP A 23 -2.424 -8.182 -5.747 1.00 0.00 C ATOM 314 CE3 TRP A 23 -2.436 -8.351 -3.338 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -2.386 -9.566 -5.890 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -2.398 -9.726 -3.481 1.00 0.00 C ATOM 317 CH2 TRP A 23 -2.373 -10.321 -4.749 1.00 0.00 C ATOM 0 H TRP A 23 -3.842 -3.059 -2.170 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.112 -3.477 -5.002 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.511 -4.688 -3.518 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.856 -5.491 -2.731 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -2.505 -5.019 -6.576 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.435 -7.344 -7.707 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.455 -7.900 -2.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.367 -10.027 -6.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.387 -10.351 -2.601 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.343 -11.398 -4.828 1.00 0.00 H new ATOM 328 N LYS A 24 -5.247 -4.733 -5.432 1.00 0.00 N ATOM 329 CA LYS A 24 -6.592 -5.221 -5.712 1.00 0.00 C ATOM 330 C LYS A 24 -6.548 -6.458 -6.602 1.00 0.00 C ATOM 331 O LYS A 24 -6.102 -6.395 -7.748 1.00 0.00 O ATOM 332 CB LYS A 24 -7.425 -4.126 -6.381 1.00 0.00 C ATOM 333 CG LYS A 24 -8.886 -4.132 -5.962 1.00 0.00 C ATOM 334 CD LYS A 24 -9.616 -5.349 -6.506 1.00 0.00 C ATOM 335 CE LYS A 24 -11.040 -5.426 -5.980 1.00 0.00 C ATOM 336 NZ LYS A 24 -11.703 -6.706 -6.354 1.00 0.00 N ATOM 0 H LYS A 24 -4.638 -4.682 -6.249 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.057 -5.494 -4.765 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.991 -3.155 -6.143 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.365 -4.245 -7.463 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.954 -4.122 -4.874 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.372 -3.225 -6.320 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.631 -5.309 -7.595 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.075 -6.253 -6.228 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.032 -5.325 -4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.618 -4.590 -6.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.672 -6.718 -5.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.734 -6.791 -7.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.167 -7.504 -5.957 1.00 0.00 H new ATOM 350 N THR A 25 -7.014 -7.582 -6.068 1.00 0.00 N ATOM 351 CA THR A 25 -7.028 -8.835 -6.814 1.00 0.00 C ATOM 352 C THR A 25 -8.435 -9.422 -6.863 1.00 0.00 C ATOM 353 O THR A 25 -9.273 -9.125 -6.011 1.00 0.00 O ATOM 354 CB THR A 25 -6.066 -9.841 -6.180 1.00 0.00 C ATOM 355 OG1 THR A 25 -5.065 -9.175 -5.431 1.00 0.00 O ATOM 356 CG2 THR A 25 -5.371 -10.724 -7.193 1.00 0.00 C ATOM 0 H THR A 25 -7.387 -7.651 -5.121 1.00 0.00 H new ATOM 0 HA THR A 25 -6.704 -8.626 -7.834 1.00 0.00 H new ATOM 0 HB THR A 25 -6.685 -10.469 -5.539 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.300 -8.978 -6.011 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.703 -11.414 -6.677 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.115 -11.290 -7.754 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.793 -10.105 -7.879 1.00 0.00 H new ATOM 364 N SER A 26 -8.689 -10.255 -7.867 1.00 0.00 N ATOM 365 CA SER A 26 -9.995 -10.883 -8.028 1.00 0.00 C ATOM 366 C SER A 26 -10.343 -11.734 -6.811 1.00 0.00 C ATOM 367 O SER A 26 -11.509 -11.847 -6.433 1.00 0.00 O ATOM 368 CB SER A 26 -10.017 -11.746 -9.291 1.00 0.00 C ATOM 369 OG SER A 26 -11.312 -12.270 -9.529 1.00 0.00 O ATOM 0 H SER A 26 -8.007 -10.511 -8.581 1.00 0.00 H new ATOM 0 HA SER A 26 -10.741 -10.094 -8.122 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.699 -11.151 -10.147 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.304 -12.564 -9.189 1.00 0.00 H new ATOM 0 HG SER A 26 -11.299 -12.816 -10.342 1.00 0.00 H new ATOM 375 N VAL A 27 -9.324 -12.331 -6.201 1.00 0.00 N ATOM 376 CA VAL A 27 -9.522 -13.171 -5.027 1.00 0.00 C ATOM 377 C VAL A 27 -9.626 -12.330 -3.759 1.00 0.00 C ATOM 378 O VAL A 27 -10.344 -12.685 -2.824 1.00 0.00 O ATOM 379 CB VAL A 27 -8.378 -14.190 -4.863 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.344 -15.149 -6.043 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.042 -13.476 -4.706 1.00 0.00 C ATOM 0 H VAL A 27 -8.353 -12.248 -6.501 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.457 -13.710 -5.180 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.560 -14.770 -3.958 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.530 -15.861 -5.910 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.290 -15.687 -6.102 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.188 -14.587 -6.964 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.247 -14.213 -4.591 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.849 -12.868 -5.590 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.073 -12.836 -3.824 1.00 0.00 H new ATOM 391 N SER A 28 -8.905 -11.214 -3.734 1.00 0.00 N ATOM 392 CA SER A 28 -8.916 -10.322 -2.580 1.00 0.00 C ATOM 393 C SER A 28 -8.052 -9.092 -2.834 1.00 0.00 C ATOM 394 O SER A 28 -7.294 -9.043 -3.803 1.00 0.00 O ATOM 395 CB SER A 28 -8.419 -11.059 -1.334 1.00 0.00 C ATOM 396 OG SER A 28 -9.005 -10.526 -0.159 1.00 0.00 O ATOM 0 H SER A 28 -8.306 -10.906 -4.500 1.00 0.00 H new ATOM 0 HA SER A 28 -9.943 -9.995 -2.416 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.659 -12.119 -1.415 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.334 -10.981 -1.270 1.00 0.00 H new ATOM 0 HG SER A 28 -8.673 -11.015 0.623 1.00 0.00 H new ATOM 402 N SER A 29 -8.171 -8.099 -1.958 1.00 0.00 N ATOM 403 CA SER A 29 -7.401 -6.868 -2.087 1.00 0.00 C ATOM 404 C SER A 29 -6.583 -6.605 -0.827 1.00 0.00 C ATOM 405 O SER A 29 -6.608 -7.394 0.117 1.00 0.00 O ATOM 406 CB SER A 29 -8.331 -5.685 -2.361 1.00 0.00 C ATOM 407 OG SER A 29 -9.520 -6.110 -3.005 1.00 0.00 O ATOM 0 H SER A 29 -8.794 -8.124 -1.151 1.00 0.00 H new ATOM 0 HA SER A 29 -6.716 -6.984 -2.927 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.579 -5.189 -1.423 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.818 -4.952 -2.984 1.00 0.00 H new ATOM 0 HG SER A 29 -10.217 -5.432 -2.885 1.00 0.00 H new ATOM 413 N HIS A 30 -5.858 -5.491 -0.819 1.00 0.00 N ATOM 414 CA HIS A 30 -5.033 -5.124 0.327 1.00 0.00 C ATOM 415 C HIS A 30 -5.479 -3.787 0.909 1.00 0.00 C ATOM 416 O HIS A 30 -6.420 -3.166 0.414 1.00 0.00 O ATOM 417 CB HIS A 30 -3.561 -5.051 -0.080 1.00 0.00 C ATOM 418 CG HIS A 30 -2.879 -6.384 -0.100 1.00 0.00 C ATOM 419 ND1 HIS A 30 -1.511 -6.529 -0.200 1.00 0.00 N ATOM 420 CD2 HIS A 30 -3.384 -7.639 -0.030 1.00 0.00 C ATOM 421 CE1 HIS A 30 -1.205 -7.814 -0.191 1.00 0.00 C ATOM 422 NE2 HIS A 30 -2.323 -8.508 -0.089 1.00 0.00 N ATOM 0 H HIS A 30 -5.825 -4.827 -1.593 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.153 -5.892 1.091 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.488 -4.600 -1.070 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.034 -4.393 0.610 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.427 -7.906 0.056 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.209 -8.227 -0.256 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.388 -9.525 -0.059 1.00 0.00 H new ATOM 431 N TYR A 31 -4.799 -3.347 1.963 1.00 0.00 N ATOM 432 CA TYR A 31 -5.130 -2.083 2.609 1.00 0.00 C ATOM 433 C TYR A 31 -3.895 -1.442 3.229 1.00 0.00 C ATOM 434 O TYR A 31 -3.283 -2.001 4.139 1.00 0.00 O ATOM 435 CB TYR A 31 -6.204 -2.297 3.676 1.00 0.00 C ATOM 436 CG TYR A 31 -7.609 -2.107 3.154 1.00 0.00 C ATOM 437 CD1 TYR A 31 -8.004 -0.896 2.600 1.00 0.00 C ATOM 438 CD2 TYR A 31 -8.539 -3.137 3.211 1.00 0.00 C ATOM 439 CE1 TYR A 31 -9.286 -0.717 2.117 1.00 0.00 C ATOM 440 CE2 TYR A 31 -9.823 -2.966 2.729 1.00 0.00 C ATOM 441 CZ TYR A 31 -10.191 -1.755 2.184 1.00 0.00 C ATOM 442 OH TYR A 31 -11.469 -1.580 1.703 1.00 0.00 O ATOM 0 H TYR A 31 -4.017 -3.846 2.387 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.517 -1.407 1.846 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.108 -3.304 4.082 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.032 -1.603 4.499 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.297 -0.081 2.546 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.254 -4.087 3.639 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.578 0.231 1.689 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.534 -3.777 2.779 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.980 -2.407 1.824 1.00 0.00 H new ATOM 452 N CYS A 32 -3.535 -0.264 2.730 1.00 0.00 N ATOM 453 CA CYS A 32 -2.373 0.455 3.237 1.00 0.00 C ATOM 454 C CYS A 32 -2.737 1.272 4.471 1.00 0.00 C ATOM 455 O CYS A 32 -3.755 1.963 4.492 1.00 0.00 O ATOM 456 CB CYS A 32 -1.801 1.373 2.155 1.00 0.00 C ATOM 457 SG CYS A 32 -0.030 1.751 2.362 1.00 0.00 S ATOM 0 H CYS A 32 -4.031 0.212 1.976 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.617 -0.279 3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.951 0.907 1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.363 2.307 2.151 1.00 0.00 H new ATOM 462 N THR A 33 -1.898 1.189 5.498 1.00 0.00 N ATOM 463 CA THR A 33 -2.133 1.923 6.736 1.00 0.00 C ATOM 464 C THR A 33 -1.368 3.245 6.744 1.00 0.00 C ATOM 465 O THR A 33 -1.114 3.818 7.804 1.00 0.00 O ATOM 466 CB THR A 33 -1.721 1.076 7.941 1.00 0.00 C ATOM 467 OG1 THR A 33 -1.810 1.829 9.138 1.00 0.00 O ATOM 468 CG2 THR A 33 -0.309 0.539 7.840 1.00 0.00 C ATOM 0 H THR A 33 -1.050 0.622 5.498 1.00 0.00 H new ATOM 0 HA THR A 33 -3.199 2.142 6.800 1.00 0.00 H new ATOM 0 HB THR A 33 -2.413 0.234 7.952 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.368 2.695 9.014 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.080 -0.053 8.726 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.221 -0.088 6.953 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.392 1.370 7.768 1.00 0.00 H new ATOM 476 N GLY A 34 -1.003 3.725 5.558 1.00 0.00 N ATOM 477 CA GLY A 34 -0.272 4.977 5.455 1.00 0.00 C ATOM 478 C GLY A 34 0.956 5.014 6.345 1.00 0.00 C ATOM 479 O GLY A 34 1.394 6.085 6.765 1.00 0.00 O ATOM 0 H GLY A 34 -1.200 3.270 4.667 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.030 5.132 4.419 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.933 5.802 5.721 1.00 0.00 H new ATOM 483 N ARG A 35 1.512 3.841 6.634 1.00 0.00 N ATOM 484 CA ARG A 35 2.695 3.745 7.481 1.00 0.00 C ATOM 485 C ARG A 35 3.940 3.459 6.648 1.00 0.00 C ATOM 486 O ARG A 35 5.033 3.926 6.966 1.00 0.00 O ATOM 487 CB ARG A 35 2.508 2.650 8.533 1.00 0.00 C ATOM 488 CG ARG A 35 1.863 3.144 9.817 1.00 0.00 C ATOM 489 CD ARG A 35 2.413 2.416 11.033 1.00 0.00 C ATOM 490 NE ARG A 35 1.653 1.205 11.335 1.00 0.00 N ATOM 491 CZ ARG A 35 1.846 0.461 12.422 1.00 0.00 C ATOM 492 NH1 ARG A 35 2.772 0.800 13.311 1.00 0.00 N ATOM 493 NH2 ARG A 35 1.112 -0.625 12.621 1.00 0.00 N ATOM 0 H ARG A 35 1.162 2.945 6.294 1.00 0.00 H new ATOM 0 HA ARG A 35 2.829 4.703 7.984 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.895 1.854 8.111 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.479 2.214 8.768 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.036 4.215 9.924 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.784 2.999 9.762 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.457 2.155 10.858 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.391 3.082 11.895 1.00 0.00 H new ATOM 0 HE ARG A 35 0.933 0.913 10.675 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.340 1.634 13.163 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.915 0.226 14.142 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.399 -0.891 11.941 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.260 -1.195 13.454 1.00 0.00 H new ATOM 507 N SER A 36 3.765 2.688 5.580 1.00 0.00 N ATOM 508 CA SER A 36 4.874 2.339 4.700 1.00 0.00 C ATOM 509 C SER A 36 4.363 1.786 3.374 1.00 0.00 C ATOM 510 O SER A 36 3.174 1.508 3.223 1.00 0.00 O ATOM 511 CB SER A 36 5.785 1.312 5.377 1.00 0.00 C ATOM 512 OG SER A 36 5.033 0.241 5.919 1.00 0.00 O ATOM 0 H SER A 36 2.866 2.293 5.303 1.00 0.00 H new ATOM 0 HA SER A 36 5.445 3.245 4.499 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.504 0.926 4.654 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.358 1.795 6.169 1.00 0.00 H new ATOM 0 HG SER A 36 5.614 -0.316 6.478 1.00 0.00 H new ATOM 518 N CYS A 37 5.270 1.629 2.416 1.00 0.00 N ATOM 519 CA CYS A 37 4.911 1.109 1.102 1.00 0.00 C ATOM 520 C CYS A 37 4.600 -0.383 1.172 1.00 0.00 C ATOM 521 O CYS A 37 3.791 -0.895 0.399 1.00 0.00 O ATOM 522 CB CYS A 37 6.044 1.360 0.104 1.00 0.00 C ATOM 523 SG CYS A 37 5.479 1.906 -1.539 1.00 0.00 S ATOM 0 H CYS A 37 6.259 1.854 2.525 1.00 0.00 H new ATOM 0 HA CYS A 37 4.016 1.632 0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.715 2.114 0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.624 0.444 -0.009 1.00 0.00 H new ATOM 528 N GLU A 38 5.247 -1.074 2.105 1.00 0.00 N ATOM 529 CA GLU A 38 5.038 -2.508 2.276 1.00 0.00 C ATOM 530 C GLU A 38 3.612 -2.799 2.730 1.00 0.00 C ATOM 531 O GLU A 38 3.228 -2.469 3.852 1.00 0.00 O ATOM 532 CB GLU A 38 6.035 -3.072 3.290 1.00 0.00 C ATOM 533 CG GLU A 38 6.125 -2.260 4.571 1.00 0.00 C ATOM 534 CD GLU A 38 6.480 -3.109 5.776 1.00 0.00 C ATOM 535 OE1 GLU A 38 7.385 -3.961 5.656 1.00 0.00 O ATOM 536 OE2 GLU A 38 5.853 -2.922 6.840 1.00 0.00 O ATOM 0 H GLU A 38 5.920 -0.665 2.754 1.00 0.00 H new ATOM 0 HA GLU A 38 5.198 -2.991 1.312 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.750 -4.095 3.537 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.022 -3.119 2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.874 -1.478 4.449 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.171 -1.763 4.750 1.00 0.00 H new ATOM 543 N CYS A 39 2.832 -3.420 1.852 1.00 0.00 N ATOM 544 CA CYS A 39 1.448 -3.757 2.163 1.00 0.00 C ATOM 545 C CYS A 39 1.378 -4.821 3.256 1.00 0.00 C ATOM 546 O CYS A 39 2.303 -5.616 3.419 1.00 0.00 O ATOM 547 CB CYS A 39 0.726 -4.251 0.908 1.00 0.00 C ATOM 548 SG CYS A 39 0.590 -3.002 -0.411 1.00 0.00 S ATOM 0 H CYS A 39 3.135 -3.700 0.919 1.00 0.00 H new ATOM 0 HA CYS A 39 0.955 -2.855 2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.254 -5.121 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.275 -4.583 1.184 1.00 0.00 H new ATOM 553 N PRO A 40 0.273 -4.850 4.021 1.00 0.00 N ATOM 554 CA PRO A 40 0.087 -5.824 5.102 1.00 0.00 C ATOM 555 C PRO A 40 -0.134 -7.237 4.574 1.00 0.00 C ATOM 556 O PRO A 40 -0.192 -7.457 3.364 1.00 0.00 O ATOM 557 CB PRO A 40 -1.165 -5.320 5.822 1.00 0.00 C ATOM 558 CG PRO A 40 -1.917 -4.559 4.787 1.00 0.00 C ATOM 559 CD PRO A 40 -0.879 -3.938 3.893 1.00 0.00 C ATOM 0 HA PRO A 40 0.965 -5.894 5.745 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.757 -6.148 6.213 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.906 -4.685 6.669 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.576 -5.217 4.221 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.546 -3.795 5.244 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.225 -3.871 2.862 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.628 -2.926 4.212 1.00 0.00 H new ATOM 567 N SER A 41 -0.258 -8.193 5.490 1.00 0.00 N ATOM 568 CA SER A 41 -0.474 -9.586 5.117 1.00 0.00 C ATOM 569 C SER A 41 -1.900 -10.021 5.439 1.00 0.00 C ATOM 570 O SER A 41 -2.136 -11.163 5.835 1.00 0.00 O ATOM 571 CB SER A 41 0.525 -10.490 5.842 1.00 0.00 C ATOM 572 OG SER A 41 1.668 -9.761 6.253 1.00 0.00 O ATOM 0 H SER A 41 -0.213 -8.028 6.496 1.00 0.00 H new ATOM 0 HA SER A 41 -0.321 -9.677 4.042 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.047 -10.942 6.711 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.827 -11.305 5.184 1.00 0.00 H new ATOM 0 HG SER A 41 2.290 -10.361 6.715 1.00 0.00 H new ATOM 578 N TYR A 42 -2.846 -9.104 5.268 1.00 0.00 N ATOM 579 CA TYR A 42 -4.249 -9.393 5.540 1.00 0.00 C ATOM 580 C TYR A 42 -5.160 -8.606 4.602 1.00 0.00 C ATOM 581 O TYR A 42 -4.817 -7.505 4.170 1.00 0.00 O ATOM 582 CB TYR A 42 -4.586 -9.061 6.995 1.00 0.00 C ATOM 583 CG TYR A 42 -3.735 -9.804 8.000 1.00 0.00 C ATOM 584 CD1 TYR A 42 -4.209 -10.948 8.629 1.00 0.00 C ATOM 585 CD2 TYR A 42 -2.457 -9.361 8.319 1.00 0.00 C ATOM 586 CE1 TYR A 42 -3.434 -11.629 9.549 1.00 0.00 C ATOM 587 CE2 TYR A 42 -1.676 -10.037 9.236 1.00 0.00 C ATOM 588 CZ TYR A 42 -2.169 -11.170 9.848 1.00 0.00 C ATOM 589 OH TYR A 42 -1.394 -11.846 10.763 1.00 0.00 O ATOM 0 H TYR A 42 -2.667 -8.154 4.942 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.415 -10.457 5.369 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.465 -7.989 7.151 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.635 -9.293 7.178 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -5.199 -11.311 8.396 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.068 -8.474 7.842 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -3.818 -12.516 10.031 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.684 -9.680 9.472 1.00 0.00 H new ATOM 0 HH TYR A 42 -0.530 -11.393 10.859 1.00 0.00 H new ATOM 599 N PRO A 43 -6.339 -9.162 4.273 1.00 0.00 N ATOM 600 CA PRO A 43 -7.300 -8.506 3.381 1.00 0.00 C ATOM 601 C PRO A 43 -7.620 -7.081 3.821 1.00 0.00 C ATOM 602 O PRO A 43 -7.976 -6.233 3.002 1.00 0.00 O ATOM 603 CB PRO A 43 -8.545 -9.390 3.486 1.00 0.00 C ATOM 604 CG PRO A 43 -8.027 -10.730 3.877 1.00 0.00 C ATOM 605 CD PRO A 43 -6.826 -10.472 4.745 1.00 0.00 C ATOM 0 HA PRO A 43 -6.913 -8.411 2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.243 -9.004 4.228 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -9.080 -9.434 2.538 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.784 -11.299 4.417 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.755 -11.315 2.998 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.092 -10.445 5.802 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.070 -11.248 4.626 1.00 0.00 H new ATOM 613 N GLY A 44 -7.490 -6.825 5.118 1.00 0.00 N ATOM 614 CA GLY A 44 -7.769 -5.501 5.644 1.00 0.00 C ATOM 615 C GLY A 44 -7.810 -5.476 7.159 1.00 0.00 C ATOM 616 O GLY A 44 -8.579 -4.666 7.719 1.00 0.00 O ATOM 617 OXT GLY A 44 -7.074 -6.266 7.786 1.00 0.00 O ATOM 0 H GLY A 44 -7.197 -7.510 5.814 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.007 -4.806 5.293 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.724 -5.151 5.252 1.00 0.00 H new