USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 18 CYS SG : rot -155:sc= -2.37! USER MOD Set 1.2: A 37 CYS SG : rot -169:sc= -4.49! USER MOD Set 2.1: A 4 CYS SG : rot 177:sc= 1.36 USER MOD Set 2.2: A 11 CYS SG : rot -38:sc= 0.692 USER MOD Set 2.3: A 30 CYS SG : rot -30:sc= 0.505! USER MOD Set 2.4: A 36 CYS SG : rot 138:sc= -3.5! USER MOD Single : A 1 TYR N :NH3+ -150:sc= 2.15 (180deg=1.01) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 5 HIS : no HD1:sc= -0.0428 X(o=-0.043,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0407) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0.658 (180deg=0.611) USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= -0.0162 (180deg=-0.0274) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 160:sc= 0.0733 USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= 1.22 (180deg=1.17) USER MOD Single : A 28 MET CE :methyl -113:sc= -2.19! (180deg=-2.54!) USER MOD Single : A 35 LYS NZ :NH3+ -157:sc= -2.39! (180deg=-3.44!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.948 -5.940 -4.578 1.00 0.00 N ATOM 2 CA TYR A 1 -8.555 -6.422 -4.516 1.00 0.00 C ATOM 3 C TYR A 1 -7.714 -5.953 -5.709 1.00 0.00 C ATOM 4 O TYR A 1 -6.572 -5.524 -5.509 1.00 0.00 O ATOM 5 CB TYR A 1 -8.508 -7.955 -4.367 1.00 0.00 C ATOM 6 CG TYR A 1 -9.429 -8.700 -5.320 1.00 0.00 C ATOM 7 CD1 TYR A 1 -10.791 -8.872 -5.002 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.939 -9.179 -6.549 1.00 0.00 C ATOM 9 CE1 TYR A 1 -11.673 -9.445 -5.933 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.817 -9.750 -7.490 1.00 0.00 C ATOM 11 CZ TYR A 1 -11.195 -9.873 -7.191 1.00 0.00 C ATOM 12 OH TYR A 1 -12.068 -10.395 -8.098 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.318 -5.821 -3.613 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.978 -5.027 -5.075 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.532 -6.632 -5.090 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.107 -5.977 -3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -7.485 -8.294 -4.529 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -8.773 -8.218 -3.343 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.159 -8.561 -4.036 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.885 -9.108 -6.772 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -12.718 -9.558 -5.686 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.439 -10.095 -8.441 1.00 0.00 H new ATOM 0 HH TYR A 1 -11.584 -10.641 -8.914 1.00 0.00 H new ATOM 22 N LYS A 2 -8.200 -6.091 -6.954 1.00 0.00 N ATOM 23 CA LYS A 2 -7.323 -6.323 -8.102 1.00 0.00 C ATOM 24 C LYS A 2 -6.221 -5.284 -8.284 1.00 0.00 C ATOM 25 O LYS A 2 -5.094 -5.692 -8.530 1.00 0.00 O ATOM 26 CB LYS A 2 -8.122 -6.515 -9.406 1.00 0.00 C ATOM 27 CG LYS A 2 -7.360 -7.477 -10.334 1.00 0.00 C ATOM 28 CD LYS A 2 -7.883 -7.498 -11.774 1.00 0.00 C ATOM 29 CE LYS A 2 -7.134 -8.565 -12.587 1.00 0.00 C ATOM 30 NZ LYS A 2 -7.111 -8.317 -14.045 1.00 0.00 N ATOM 0 H LYS A 2 -9.192 -6.045 -7.185 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.808 -7.254 -7.867 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.112 -6.914 -9.184 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.269 -5.555 -9.900 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.307 -7.197 -10.345 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.418 -8.485 -9.922 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.952 -7.709 -11.779 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.749 -6.518 -12.233 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.108 -8.626 -12.225 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.596 -9.535 -12.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.588 -9.081 -14.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.085 -8.288 -14.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.644 -7.408 -14.235 1.00 0.00 H new ATOM 44 N GLN A 3 -6.482 -3.978 -8.163 1.00 0.00 N ATOM 45 CA GLN A 3 -5.452 -2.978 -8.457 1.00 0.00 C ATOM 46 C GLN A 3 -4.250 -3.107 -7.509 1.00 0.00 C ATOM 47 O GLN A 3 -3.105 -2.939 -7.914 1.00 0.00 O ATOM 48 CB GLN A 3 -6.051 -1.572 -8.357 1.00 0.00 C ATOM 49 CG GLN A 3 -5.135 -0.497 -8.965 1.00 0.00 C ATOM 50 CD GLN A 3 -5.502 -0.135 -10.397 1.00 0.00 C ATOM 51 OE1 GLN A 3 -5.566 -0.987 -11.285 1.00 0.00 O ATOM 52 NE2 GLN A 3 -5.729 1.135 -10.663 1.00 0.00 N ATOM 0 H GLN A 3 -7.380 -3.594 -7.869 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.094 -3.152 -9.472 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.015 -1.554 -8.866 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -6.239 -1.334 -7.310 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.180 0.400 -8.348 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.104 -0.851 -8.939 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.673 1.830 -9.919 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.961 1.423 -11.613 1.00 0.00 H new ATOM 61 N CYS A 4 -4.492 -3.393 -6.230 1.00 0.00 N ATOM 62 CA CYS A 4 -3.442 -3.564 -5.234 1.00 0.00 C ATOM 63 C CYS A 4 -2.634 -4.809 -5.610 1.00 0.00 C ATOM 64 O CYS A 4 -1.415 -4.726 -5.789 1.00 0.00 O ATOM 65 CB CYS A 4 -4.117 -3.681 -3.859 1.00 0.00 C ATOM 66 SG CYS A 4 -4.302 -2.214 -2.829 1.00 0.00 S ATOM 0 H CYS A 4 -5.433 -3.513 -5.855 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.752 -2.721 -5.197 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.113 -4.095 -4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.556 -4.416 -3.282 1.00 0.00 H new ATOM 0 HG CYS A 4 -4.959 -2.521 -1.750 1.00 0.00 H new ATOM 71 N HIS A 5 -3.327 -5.930 -5.823 1.00 0.00 N ATOM 72 CA HIS A 5 -2.732 -7.192 -6.255 1.00 0.00 C ATOM 73 C HIS A 5 -1.997 -7.053 -7.594 1.00 0.00 C ATOM 74 O HIS A 5 -1.038 -7.779 -7.833 1.00 0.00 O ATOM 75 CB HIS A 5 -3.828 -8.254 -6.373 1.00 0.00 C ATOM 76 CG HIS A 5 -4.336 -8.810 -5.063 1.00 0.00 C ATOM 77 ND1 HIS A 5 -4.681 -10.126 -4.861 1.00 0.00 N ATOM 78 CD2 HIS A 5 -4.563 -8.140 -3.887 1.00 0.00 C ATOM 79 CE1 HIS A 5 -5.113 -10.252 -3.600 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.059 -9.068 -2.963 1.00 0.00 N ATOM 0 H HIS A 5 -4.338 -5.984 -5.697 1.00 0.00 H new ATOM 0 HA HIS A 5 -1.996 -7.490 -5.508 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -4.670 -7.824 -6.916 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.447 -9.079 -6.975 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.391 -7.089 -3.707 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -5.457 -11.175 -3.156 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.327 -8.883 -1.996 1.00 0.00 H new ATOM 88 N LYS A 6 -2.362 -6.079 -8.435 1.00 0.00 N ATOM 89 CA LYS A 6 -1.711 -5.790 -9.710 1.00 0.00 C ATOM 90 C LYS A 6 -0.208 -5.569 -9.529 1.00 0.00 C ATOM 91 O LYS A 6 0.572 -6.010 -10.371 1.00 0.00 O ATOM 92 CB LYS A 6 -2.375 -4.571 -10.378 1.00 0.00 C ATOM 93 CG LYS A 6 -2.469 -4.700 -11.903 1.00 0.00 C ATOM 94 CD LYS A 6 -3.805 -5.284 -12.405 1.00 0.00 C ATOM 95 CE LYS A 6 -4.778 -4.201 -12.897 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.341 -3.627 -14.185 1.00 0.00 N ATOM 0 H LYS A 6 -3.143 -5.453 -8.238 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.835 -6.654 -10.363 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.376 -4.440 -9.968 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.808 -3.674 -10.129 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.324 -3.716 -12.350 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.654 -5.332 -12.254 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.608 -5.985 -13.216 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.274 -5.850 -11.601 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.775 -4.628 -13.007 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.851 -3.410 -12.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.104 -3.040 -14.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.495 -3.040 -14.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.116 -4.395 -14.849 1.00 0.00 H new ATOM 110 N LYS A 7 0.209 -4.910 -8.440 1.00 0.00 N ATOM 111 CA LYS A 7 1.613 -4.717 -8.089 1.00 0.00 C ATOM 112 C LYS A 7 2.036 -5.644 -6.933 1.00 0.00 C ATOM 113 O LYS A 7 3.135 -5.494 -6.397 1.00 0.00 O ATOM 114 CB LYS A 7 1.863 -3.221 -7.808 1.00 0.00 C ATOM 115 CG LYS A 7 2.965 -2.664 -8.748 1.00 0.00 C ATOM 116 CD LYS A 7 3.777 -1.455 -8.278 1.00 0.00 C ATOM 117 CE LYS A 7 3.181 -0.058 -8.500 1.00 0.00 C ATOM 118 NZ LYS A 7 3.607 0.561 -9.771 1.00 0.00 N ATOM 0 H LYS A 7 -0.435 -4.490 -7.770 1.00 0.00 H new ATOM 0 HA LYS A 7 2.249 -5.003 -8.927 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.939 -2.660 -7.949 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.162 -3.086 -6.769 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.665 -3.474 -8.956 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.493 -2.400 -9.694 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.964 -1.573 -7.211 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.745 -1.488 -8.777 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.093 -0.127 -8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.471 0.590 -7.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.172 1.501 -9.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.643 0.656 -9.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.307 -0.038 -10.567 1.00 0.00 H new ATOM 132 N GLY A 8 1.179 -6.576 -6.507 1.00 0.00 N ATOM 133 CA GLY A 8 1.401 -7.513 -5.409 1.00 0.00 C ATOM 134 C GLY A 8 1.056 -6.956 -4.028 1.00 0.00 C ATOM 135 O GLY A 8 1.317 -7.618 -3.022 1.00 0.00 O ATOM 0 H GLY A 8 0.265 -6.701 -6.943 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.806 -8.409 -5.586 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.447 -7.819 -5.414 1.00 0.00 H new ATOM 139 N GLY A 9 0.515 -5.739 -3.971 1.00 0.00 N ATOM 140 CA GLY A 9 0.085 -5.047 -2.772 1.00 0.00 C ATOM 141 C GLY A 9 -1.088 -5.744 -2.069 1.00 0.00 C ATOM 142 O GLY A 9 -1.981 -6.260 -2.738 1.00 0.00 O ATOM 0 H GLY A 9 0.359 -5.184 -4.813 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.924 -4.973 -2.081 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.206 -4.029 -3.031 1.00 0.00 H new ATOM 146 N HIS A 10 -1.127 -5.656 -0.731 1.00 0.00 N ATOM 147 CA HIS A 10 -2.274 -6.023 0.108 1.00 0.00 C ATOM 148 C HIS A 10 -3.184 -4.788 0.335 1.00 0.00 C ATOM 149 O HIS A 10 -4.080 -4.575 -0.475 1.00 0.00 O ATOM 150 CB HIS A 10 -1.767 -6.701 1.400 1.00 0.00 C ATOM 151 CG HIS A 10 -2.487 -7.966 1.778 1.00 0.00 C ATOM 152 ND1 HIS A 10 -3.657 -8.059 2.499 1.00 0.00 N ATOM 153 CD2 HIS A 10 -2.017 -9.235 1.583 1.00 0.00 C ATOM 154 CE1 HIS A 10 -3.910 -9.360 2.709 1.00 0.00 C ATOM 155 NE2 HIS A 10 -2.926 -10.112 2.184 1.00 0.00 N ATOM 0 H HIS A 10 -0.334 -5.316 -0.187 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.907 -6.758 -0.390 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.707 -6.925 1.283 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.854 -5.992 2.223 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.112 -9.509 1.062 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.777 -9.747 3.224 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.856 -11.129 2.218 1.00 0.00 H new ATOM 163 N CYS A 11 -2.933 -3.965 1.375 1.00 0.00 N ATOM 164 CA CYS A 11 -3.617 -2.730 1.821 1.00 0.00 C ATOM 165 C CYS A 11 -3.105 -2.443 3.245 1.00 0.00 C ATOM 166 O CYS A 11 -3.327 -3.303 4.099 1.00 0.00 O ATOM 167 CB CYS A 11 -5.153 -2.882 1.874 1.00 0.00 C ATOM 168 SG CYS A 11 -6.060 -2.340 0.392 1.00 0.00 S ATOM 0 H CYS A 11 -2.153 -4.175 1.997 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.402 -1.928 1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.388 -3.931 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.525 -2.318 2.730 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.500 -1.272 -0.093 1.00 0.00 H new ATOM 173 N PHE A 12 -2.399 -1.330 3.521 1.00 0.00 N ATOM 174 CA PHE A 12 -1.818 -1.015 4.846 1.00 0.00 C ATOM 175 C PHE A 12 -1.965 0.470 5.195 1.00 0.00 C ATOM 176 O PHE A 12 -2.041 1.289 4.281 1.00 0.00 O ATOM 177 CB PHE A 12 -0.327 -1.433 4.936 1.00 0.00 C ATOM 178 CG PHE A 12 -0.018 -2.858 4.546 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.710 -3.911 5.155 1.00 0.00 C ATOM 180 CD2 PHE A 12 0.950 -3.130 3.568 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.569 -5.216 4.667 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.110 -4.442 3.083 1.00 0.00 C ATOM 183 CZ PHE A 12 0.345 -5.486 3.632 1.00 0.00 C ATOM 0 H PHE A 12 -2.212 -0.612 2.821 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.383 -1.597 5.574 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.256 -0.768 4.299 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.014 -1.275 5.959 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.353 -3.717 6.001 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.572 -2.334 3.187 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.162 -6.016 5.085 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.817 -4.646 2.293 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.459 -6.493 3.260 1.00 0.00 H new ATOM 193 N PRO A 13 -1.990 0.860 6.485 1.00 0.00 N ATOM 194 CA PRO A 13 -2.132 2.264 6.836 1.00 0.00 C ATOM 195 C PRO A 13 -0.848 3.002 6.489 1.00 0.00 C ATOM 196 O PRO A 13 0.233 2.420 6.540 1.00 0.00 O ATOM 197 CB PRO A 13 -2.492 2.295 8.315 1.00 0.00 C ATOM 198 CG PRO A 13 -1.896 1.011 8.885 1.00 0.00 C ATOM 199 CD PRO A 13 -1.859 0.048 7.691 1.00 0.00 C ATOM 0 HA PRO A 13 -2.916 2.775 6.278 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.077 3.176 8.805 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.572 2.329 8.459 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.898 1.181 9.290 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.506 0.615 9.697 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.925 -0.515 7.678 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.668 -0.679 7.756 1.00 0.00 H new ATOM 207 N LYS A 14 -0.931 4.290 6.156 1.00 0.00 N ATOM 208 CA LYS A 14 0.234 5.151 5.938 1.00 0.00 C ATOM 209 C LYS A 14 1.141 5.042 7.146 1.00 0.00 C ATOM 210 O LYS A 14 2.337 4.814 6.954 1.00 0.00 O ATOM 211 CB LYS A 14 -0.274 6.581 5.674 1.00 0.00 C ATOM 212 CG LYS A 14 0.780 7.696 5.747 1.00 0.00 C ATOM 213 CD LYS A 14 1.455 8.012 4.395 1.00 0.00 C ATOM 214 CE LYS A 14 2.303 6.815 3.950 1.00 0.00 C ATOM 215 NZ LYS A 14 3.126 7.023 2.733 1.00 0.00 N ATOM 0 H LYS A 14 -1.821 4.772 6.028 1.00 0.00 H new ATOM 0 HA LYS A 14 0.823 4.851 5.071 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.732 6.606 4.685 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.060 6.804 6.395 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.309 8.603 6.127 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.547 7.410 6.466 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.698 8.234 3.643 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.081 8.899 4.489 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.965 6.538 4.770 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.639 5.968 3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.551 6.119 2.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.525 7.385 1.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.879 7.711 2.937 1.00 0.00 H new ATOM 229 N GLU A 15 0.549 5.071 8.334 1.00 0.00 N ATOM 230 CA GLU A 15 1.267 5.023 9.608 1.00 0.00 C ATOM 231 C GLU A 15 2.152 3.772 9.767 1.00 0.00 C ATOM 232 O GLU A 15 3.123 3.817 10.517 1.00 0.00 O ATOM 233 CB GLU A 15 0.267 5.155 10.767 1.00 0.00 C ATOM 234 CG GLU A 15 -0.464 3.828 11.023 1.00 0.00 C ATOM 235 CD GLU A 15 -1.905 3.939 11.522 1.00 0.00 C ATOM 236 OE1 GLU A 15 -2.574 4.973 11.302 1.00 0.00 O ATOM 237 OE2 GLU A 15 -2.429 2.933 12.052 1.00 0.00 O ATOM 0 H GLU A 15 -0.463 5.130 8.444 1.00 0.00 H new ATOM 0 HA GLU A 15 1.957 5.867 9.624 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.792 5.464 11.671 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.459 5.935 10.538 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.465 3.253 10.097 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.109 3.256 11.753 1.00 0.00 H new ATOM 244 N LYS A 16 1.871 2.663 9.056 1.00 0.00 N ATOM 245 CA LYS A 16 2.705 1.463 9.132 1.00 0.00 C ATOM 246 C LYS A 16 4.121 1.725 8.639 1.00 0.00 C ATOM 247 O LYS A 16 5.001 0.936 8.953 1.00 0.00 O ATOM 248 CB LYS A 16 2.040 0.297 8.370 1.00 0.00 C ATOM 249 CG LYS A 16 2.255 0.368 6.848 1.00 0.00 C ATOM 250 CD LYS A 16 3.382 -0.537 6.371 1.00 0.00 C ATOM 251 CE LYS A 16 3.045 -1.982 6.028 1.00 0.00 C ATOM 252 NZ LYS A 16 2.724 -2.821 7.204 1.00 0.00 N ATOM 0 H LYS A 16 1.073 2.580 8.426 1.00 0.00 H new ATOM 0 HA LYS A 16 2.790 1.178 10.181 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.438 -0.647 8.743 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.970 0.297 8.580 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.331 0.089 6.341 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.476 1.397 6.564 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.826 -0.079 5.487 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.150 -0.548 7.144 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.197 -1.994 5.344 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.888 -2.425 5.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.556 -3.800 6.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.520 -2.800 7.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.870 -2.453 7.670 1.00 0.00 H new ATOM 266 N ILE A 17 4.277 2.774 7.824 1.00 0.00 N ATOM 267 CA ILE A 17 5.442 3.291 7.133 1.00 0.00 C ATOM 268 C ILE A 17 6.209 2.102 6.522 1.00 0.00 C ATOM 269 O ILE A 17 6.928 1.360 7.189 1.00 0.00 O ATOM 270 CB ILE A 17 6.207 4.203 8.114 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.704 5.658 7.937 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.720 4.221 7.818 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.838 6.454 9.237 1.00 0.00 C ATOM 0 H ILE A 17 3.466 3.355 7.611 1.00 0.00 H new ATOM 0 HA ILE A 17 5.216 3.931 6.280 1.00 0.00 H new ATOM 0 HB ILE A 17 6.035 3.819 9.120 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.273 6.148 7.147 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.661 5.649 7.620 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.222 4.875 8.531 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.120 3.211 7.907 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.888 4.590 6.806 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.477 7.470 9.080 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.248 5.976 10.019 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.885 6.483 9.539 1.00 0.00 H new ATOM 285 N CYS A 18 5.949 1.819 5.243 1.00 0.00 N ATOM 286 CA CYS A 18 6.566 0.651 4.644 1.00 0.00 C ATOM 287 C CYS A 18 7.923 1.122 4.126 1.00 0.00 C ATOM 288 O CYS A 18 7.946 2.065 3.328 1.00 0.00 O ATOM 289 CB CYS A 18 5.737 0.064 3.523 1.00 0.00 C ATOM 290 SG CYS A 18 5.612 -1.733 3.740 1.00 0.00 S ATOM 0 H CYS A 18 5.340 2.362 4.630 1.00 0.00 H new ATOM 0 HA CYS A 18 6.659 -0.148 5.379 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.743 0.511 3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.193 0.294 2.560 1.00 0.00 H new ATOM 0 HG CYS A 18 5.382 -2.294 2.590 1.00 0.00 H new ATOM 295 N LEU A 19 9.015 0.504 4.566 1.00 0.00 N ATOM 296 CA LEU A 19 10.375 0.872 4.184 1.00 0.00 C ATOM 297 C LEU A 19 11.131 -0.412 3.835 1.00 0.00 C ATOM 298 O LEU A 19 10.812 -1.463 4.404 1.00 0.00 O ATOM 299 CB LEU A 19 11.028 1.693 5.322 1.00 0.00 C ATOM 300 CG LEU A 19 11.540 3.097 4.921 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.526 3.948 4.142 1.00 0.00 C ATOM 302 CD2 LEU A 19 11.939 3.866 6.183 1.00 0.00 C ATOM 0 H LEU A 19 8.978 -0.284 5.212 1.00 0.00 H new ATOM 0 HA LEU A 19 10.393 1.514 3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.302 1.806 6.127 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.864 1.122 5.725 1.00 0.00 H new ATOM 0 HG LEU A 19 12.385 2.925 4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.970 4.914 3.903 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.254 3.436 3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.634 4.099 4.750 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.301 4.856 5.906 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.073 3.966 6.837 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.728 3.324 6.705 1.00 0.00 H new ATOM 314 N PRO A 20 12.098 -0.362 2.903 1.00 0.00 N ATOM 315 CA PRO A 20 12.524 0.831 2.174 1.00 0.00 C ATOM 316 C PRO A 20 11.470 1.354 1.176 1.00 0.00 C ATOM 317 O PRO A 20 10.536 0.620 0.838 1.00 0.00 O ATOM 318 CB PRO A 20 13.785 0.432 1.438 1.00 0.00 C ATOM 319 CG PRO A 20 13.626 -1.070 1.219 1.00 0.00 C ATOM 320 CD PRO A 20 12.834 -1.526 2.443 1.00 0.00 C ATOM 0 HA PRO A 20 12.681 1.650 2.876 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.881 0.965 0.492 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.677 0.658 2.023 1.00 0.00 H new ATOM 0 HG2 PRO A 20 13.094 -1.287 0.293 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.592 -1.571 1.156 1.00 0.00 H new ATOM 0 HD2 PRO A 20 12.156 -2.340 2.187 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.500 -1.899 3.221 1.00 0.00 H new ATOM 328 N PRO A 21 11.576 2.618 0.736 1.00 0.00 N ATOM 329 CA PRO A 21 10.585 3.263 -0.117 1.00 0.00 C ATOM 330 C PRO A 21 10.692 2.776 -1.572 1.00 0.00 C ATOM 331 O PRO A 21 11.459 3.327 -2.360 1.00 0.00 O ATOM 332 CB PRO A 21 10.844 4.766 0.045 1.00 0.00 C ATOM 333 CG PRO A 21 12.328 4.854 0.381 1.00 0.00 C ATOM 334 CD PRO A 21 12.623 3.559 1.121 1.00 0.00 C ATOM 0 HA PRO A 21 9.562 3.017 0.167 1.00 0.00 H new ATOM 0 HB2 PRO A 21 10.609 5.312 -0.869 1.00 0.00 H new ATOM 0 HB3 PRO A 21 10.230 5.193 0.838 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.935 4.945 -0.520 1.00 0.00 H new ATOM 0 HG3 PRO A 21 12.545 5.724 1.000 1.00 0.00 H new ATOM 0 HD2 PRO A 21 13.608 3.175 0.855 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.624 3.719 2.199 1.00 0.00 H new ATOM 342 N SER A 22 9.910 1.753 -1.934 1.00 0.00 N ATOM 343 CA SER A 22 9.758 1.265 -3.308 1.00 0.00 C ATOM 344 C SER A 22 8.297 0.867 -3.557 1.00 0.00 C ATOM 345 O SER A 22 7.582 1.499 -4.333 1.00 0.00 O ATOM 346 CB SER A 22 10.709 0.081 -3.557 1.00 0.00 C ATOM 347 OG SER A 22 12.063 0.470 -3.458 1.00 0.00 O ATOM 0 H SER A 22 9.351 1.228 -1.261 1.00 0.00 H new ATOM 0 HA SER A 22 10.021 2.059 -4.007 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.503 -0.709 -2.835 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.521 -0.335 -4.547 1.00 0.00 H new ATOM 0 HG SER A 22 12.639 -0.306 -3.620 1.00 0.00 H new ATOM 353 N SER A 23 7.829 -0.172 -2.865 1.00 0.00 N ATOM 354 CA SER A 23 6.472 -0.696 -2.962 1.00 0.00 C ATOM 355 C SER A 23 5.425 0.253 -2.368 1.00 0.00 C ATOM 356 O SER A 23 4.239 0.063 -2.634 1.00 0.00 O ATOM 357 CB SER A 23 6.385 -2.089 -2.352 1.00 0.00 C ATOM 358 OG SER A 23 7.606 -2.712 -2.000 1.00 0.00 O ATOM 0 H SER A 23 8.406 -0.687 -2.200 1.00 0.00 H new ATOM 0 HA SER A 23 6.235 -0.775 -4.023 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.765 -2.029 -1.458 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.865 -2.737 -3.058 1.00 0.00 H new ATOM 0 HG SER A 23 7.434 -3.424 -1.349 1.00 0.00 H new ATOM 364 N ASP A 24 5.796 1.262 -1.572 1.00 0.00 N ATOM 365 CA ASP A 24 4.815 2.253 -1.126 1.00 0.00 C ATOM 366 C ASP A 24 4.663 3.264 -2.271 1.00 0.00 C ATOM 367 O ASP A 24 5.250 4.349 -2.247 1.00 0.00 O ATOM 368 CB ASP A 24 5.186 2.882 0.231 1.00 0.00 C ATOM 369 CG ASP A 24 4.196 3.959 0.721 1.00 0.00 C ATOM 370 OD1 ASP A 24 3.217 4.296 0.019 1.00 0.00 O ATOM 371 OD2 ASP A 24 4.330 4.411 1.886 1.00 0.00 O ATOM 0 H ASP A 24 6.746 1.411 -1.231 1.00 0.00 H new ATOM 0 HA ASP A 24 3.849 1.789 -0.924 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.247 2.093 0.980 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.179 3.325 0.154 1.00 0.00 H new ATOM 376 N PHE A 25 3.976 2.838 -3.337 1.00 0.00 N ATOM 377 CA PHE A 25 3.761 3.586 -4.577 1.00 0.00 C ATOM 378 C PHE A 25 2.943 4.845 -4.258 1.00 0.00 C ATOM 379 O PHE A 25 3.383 5.969 -4.486 1.00 0.00 O ATOM 380 CB PHE A 25 3.115 2.688 -5.672 1.00 0.00 C ATOM 381 CG PHE A 25 2.500 1.372 -5.225 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.212 1.359 -4.661 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.177 0.152 -5.422 1.00 0.00 C ATOM 384 CE1 PHE A 25 0.619 0.142 -4.291 1.00 0.00 C ATOM 385 CE2 PHE A 25 2.556 -1.065 -5.099 1.00 0.00 C ATOM 386 CZ PHE A 25 1.276 -1.074 -4.526 1.00 0.00 C ATOM 0 H PHE A 25 3.535 1.919 -3.358 1.00 0.00 H new ATOM 0 HA PHE A 25 4.716 3.905 -4.996 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.340 3.270 -6.170 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.877 2.467 -6.419 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.679 2.286 -4.512 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.179 0.153 -5.824 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.353 0.142 -3.821 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.066 -1.997 -5.292 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.801 -2.009 -4.268 1.00 0.00 H new ATOM 396 N GLY A 26 1.771 4.658 -3.656 1.00 0.00 N ATOM 397 CA GLY A 26 0.881 5.704 -3.187 1.00 0.00 C ATOM 398 C GLY A 26 -0.280 4.981 -2.546 1.00 0.00 C ATOM 399 O GLY A 26 -0.165 4.493 -1.423 1.00 0.00 O ATOM 0 H GLY A 26 1.403 3.724 -3.476 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.382 6.355 -2.471 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.546 6.334 -4.011 1.00 0.00 H new ATOM 403 N LYS A 27 -1.369 4.787 -3.284 1.00 0.00 N ATOM 404 CA LYS A 27 -2.389 3.805 -2.929 1.00 0.00 C ATOM 405 C LYS A 27 -2.951 3.218 -4.216 1.00 0.00 C ATOM 406 O LYS A 27 -2.822 3.828 -5.279 1.00 0.00 O ATOM 407 CB LYS A 27 -3.405 4.441 -1.959 1.00 0.00 C ATOM 408 CG LYS A 27 -4.441 5.398 -2.551 1.00 0.00 C ATOM 409 CD LYS A 27 -5.649 4.687 -3.188 1.00 0.00 C ATOM 410 CE LYS A 27 -6.864 5.601 -3.070 1.00 0.00 C ATOM 411 NZ LYS A 27 -8.085 5.016 -3.655 1.00 0.00 N ATOM 0 H LYS A 27 -1.569 5.303 -4.141 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.990 2.957 -2.372 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.940 3.635 -1.456 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.847 4.980 -1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.796 6.065 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.959 6.021 -3.304 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.446 4.459 -4.234 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.838 3.738 -2.686 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.043 5.824 -2.018 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.649 6.548 -3.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.864 5.702 -3.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.913 4.780 -4.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.340 4.153 -3.134 1.00 0.00 H new ATOM 425 N MET A 28 -3.528 2.019 -4.135 1.00 0.00 N ATOM 426 CA MET A 28 -4.063 1.271 -5.253 1.00 0.00 C ATOM 427 C MET A 28 -5.569 1.119 -5.025 1.00 0.00 C ATOM 428 O MET A 28 -6.308 2.099 -5.078 1.00 0.00 O ATOM 429 CB MET A 28 -3.305 -0.059 -5.439 1.00 0.00 C ATOM 430 CG MET A 28 -1.927 0.117 -6.075 1.00 0.00 C ATOM 431 SD MET A 28 -1.970 0.286 -7.862 1.00 0.00 S ATOM 432 CE MET A 28 -0.209 0.404 -8.215 1.00 0.00 C ATOM 0 H MET A 28 -3.636 1.529 -3.247 1.00 0.00 H new ATOM 0 HA MET A 28 -3.918 1.796 -6.197 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.191 -0.543 -4.469 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.902 -0.726 -6.060 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.450 0.999 -5.647 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.305 -0.740 -5.815 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.021 1.402 -8.588 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.358 0.218 -7.303 1.00 0.00 H new ATOM 0 HE3 MET A 28 0.062 -0.336 -8.968 1.00 0.00 H new ATOM 442 N ASP A 29 -6.025 -0.086 -4.686 1.00 0.00 N ATOM 443 CA ASP A 29 -7.434 -0.466 -4.507 1.00 0.00 C ATOM 444 C ASP A 29 -8.014 0.030 -3.167 1.00 0.00 C ATOM 445 O ASP A 29 -9.156 -0.274 -2.812 1.00 0.00 O ATOM 446 CB ASP A 29 -7.518 -2.003 -4.595 1.00 0.00 C ATOM 447 CG ASP A 29 -8.680 -2.479 -5.455 1.00 0.00 C ATOM 448 OD1 ASP A 29 -8.718 -2.109 -6.648 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.503 -3.291 -4.980 1.00 0.00 O ATOM 0 H ASP A 29 -5.392 -0.868 -4.519 1.00 0.00 H new ATOM 0 HA ASP A 29 -8.031 0.005 -5.288 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.585 -2.391 -5.005 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.621 -2.415 -3.591 1.00 0.00 H new ATOM 454 N CYS A 30 -7.184 0.730 -2.394 1.00 0.00 N ATOM 455 CA CYS A 30 -7.372 1.082 -0.997 1.00 0.00 C ATOM 456 C CYS A 30 -8.296 2.283 -0.823 1.00 0.00 C ATOM 457 O CYS A 30 -8.568 3.011 -1.783 1.00 0.00 O ATOM 458 CB CYS A 30 -6.014 1.457 -0.375 1.00 0.00 C ATOM 459 SG CYS A 30 -4.534 0.786 -1.158 1.00 0.00 S ATOM 0 H CYS A 30 -6.302 1.089 -2.759 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.818 0.215 -0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.932 2.544 -0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.020 1.136 0.667 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.811 -0.366 -1.693 1.00 0.00 H new ATOM 464 N ARG A 31 -8.608 2.566 0.445 1.00 0.00 N ATOM 465 CA ARG A 31 -9.051 3.871 0.927 1.00 0.00 C ATOM 466 C ARG A 31 -8.100 4.962 0.441 1.00 0.00 C ATOM 467 O ARG A 31 -6.924 4.703 0.187 1.00 0.00 O ATOM 468 CB ARG A 31 -9.107 3.904 2.473 1.00 0.00 C ATOM 469 CG ARG A 31 -9.396 2.555 3.153 1.00 0.00 C ATOM 470 CD ARG A 31 -9.707 2.637 4.649 1.00 0.00 C ATOM 471 NE ARG A 31 -10.835 3.530 4.961 1.00 0.00 N ATOM 472 CZ ARG A 31 -11.361 3.724 6.173 1.00 0.00 C ATOM 473 NH1 ARG A 31 -10.997 2.979 7.211 1.00 0.00 N ATOM 474 NH2 ARG A 31 -12.269 4.674 6.354 1.00 0.00 N ATOM 0 H ARG A 31 -8.556 1.867 1.186 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.052 4.049 0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.155 4.283 2.846 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.874 4.616 2.776 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.239 2.084 2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.534 1.902 3.012 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.930 1.637 5.022 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.820 2.984 5.179 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.251 4.045 4.185 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.303 2.241 7.091 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.412 3.145 8.128 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.564 5.254 5.568 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.672 4.824 7.279 1.00 0.00 H new ATOM 488 N TRP A 32 -8.575 6.200 0.401 1.00 0.00 N ATOM 489 CA TRP A 32 -7.758 7.379 0.150 1.00 0.00 C ATOM 490 C TRP A 32 -6.732 7.571 1.259 1.00 0.00 C ATOM 491 O TRP A 32 -5.555 7.764 0.976 1.00 0.00 O ATOM 492 CB TRP A 32 -8.699 8.570 -0.064 1.00 0.00 C ATOM 493 CG TRP A 32 -8.149 9.951 -0.238 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.858 10.308 -0.429 1.00 0.00 C ATOM 495 CD2 TRP A 32 -8.914 11.192 -0.291 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.780 11.674 -0.587 1.00 0.00 N ATOM 497 CE2 TRP A 32 -8.018 12.272 -0.531 1.00 0.00 C ATOM 498 CE3 TRP A 32 -10.286 11.508 -0.189 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -8.453 13.596 -0.679 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -10.738 12.832 -0.333 1.00 0.00 C ATOM 501 CH2 TRP A 32 -9.826 13.876 -0.577 1.00 0.00 C ATOM 0 H TRP A 32 -9.561 6.417 0.545 1.00 0.00 H new ATOM 0 HA TRP A 32 -7.162 7.268 -0.756 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -9.301 8.350 -0.946 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.379 8.600 0.787 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -6.019 9.628 -0.454 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -5.907 12.182 -0.729 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -11.000 10.721 0.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -7.744 14.388 -0.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -11.793 13.049 -0.256 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -10.181 14.890 -0.686 1.00 0.00 H new ATOM 512 N ARG A 33 -7.153 7.513 2.521 1.00 0.00 N ATOM 513 CA ARG A 33 -6.241 7.795 3.624 1.00 0.00 C ATOM 514 C ARG A 33 -5.187 6.697 3.821 1.00 0.00 C ATOM 515 O ARG A 33 -4.138 6.974 4.403 1.00 0.00 O ATOM 516 CB ARG A 33 -7.094 8.046 4.874 1.00 0.00 C ATOM 517 CG ARG A 33 -6.311 8.659 6.043 1.00 0.00 C ATOM 518 CD ARG A 33 -7.248 9.191 7.136 1.00 0.00 C ATOM 519 NE ARG A 33 -6.494 9.923 8.166 1.00 0.00 N ATOM 520 CZ ARG A 33 -6.770 11.111 8.722 1.00 0.00 C ATOM 521 NH1 ARG A 33 -7.849 11.815 8.385 1.00 0.00 N ATOM 522 NH2 ARG A 33 -5.946 11.607 9.642 1.00 0.00 N ATOM 0 H ARG A 33 -8.105 7.277 2.801 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.651 8.684 3.401 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.918 8.709 4.613 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.534 7.103 5.198 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.645 7.908 6.468 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.683 9.471 5.675 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.995 9.848 6.691 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.786 8.361 7.595 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.647 9.465 8.502 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.495 11.453 7.684 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.029 12.716 8.828 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.115 11.084 9.917 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.146 12.510 10.072 1.00 0.00 H new ATOM 536 N TRP A 34 -5.462 5.467 3.381 1.00 0.00 N ATOM 537 CA TRP A 34 -4.567 4.324 3.541 1.00 0.00 C ATOM 538 C TRP A 34 -3.701 4.198 2.295 1.00 0.00 C ATOM 539 O TRP A 34 -3.873 4.910 1.307 1.00 0.00 O ATOM 540 CB TRP A 34 -5.365 3.057 3.880 1.00 0.00 C ATOM 541 CG TRP A 34 -5.922 3.074 5.266 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.656 4.041 5.860 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.775 2.036 6.259 1.00 0.00 C ATOM 544 NE1 TRP A 34 -6.964 3.657 7.148 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.459 2.411 7.445 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.137 0.791 6.234 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.508 1.571 8.566 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -5.194 -0.069 7.340 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.877 0.318 8.505 1.00 0.00 C ATOM 0 H TRP A 34 -6.329 5.236 2.895 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.894 4.474 4.385 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.182 2.947 3.167 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.720 2.186 3.764 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -6.955 4.970 5.398 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.501 4.227 7.802 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.593 0.488 5.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -7.023 1.883 9.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.710 -1.034 7.296 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.917 -0.348 9.354 1.00 0.00 H new ATOM 560 N LYS A 35 -2.736 3.289 2.346 1.00 0.00 N ATOM 561 CA LYS A 35 -1.835 2.988 1.252 1.00 0.00 C ATOM 562 C LYS A 35 -1.859 1.491 1.016 1.00 0.00 C ATOM 563 O LYS A 35 -2.716 0.762 1.516 1.00 0.00 O ATOM 564 CB LYS A 35 -0.432 3.529 1.568 1.00 0.00 C ATOM 565 CG LYS A 35 0.201 2.883 2.805 1.00 0.00 C ATOM 566 CD LYS A 35 1.673 3.257 2.825 1.00 0.00 C ATOM 567 CE LYS A 35 2.328 2.851 4.140 1.00 0.00 C ATOM 568 NZ LYS A 35 3.542 3.644 4.378 1.00 0.00 N ATOM 0 H LYS A 35 -2.557 2.726 3.178 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.150 3.478 0.331 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.216 3.363 0.708 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.491 4.607 1.719 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.293 3.231 3.712 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.083 1.800 2.773 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.186 2.771 1.995 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.780 4.332 2.679 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.626 2.994 4.962 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.578 1.790 4.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.172 3.129 5.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.032 3.807 3.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.282 4.558 4.801 1.00 0.00 H new ATOM 582 N CYS A 36 -0.887 1.001 0.266 1.00 0.00 N ATOM 583 CA CYS A 36 -0.652 -0.415 0.146 1.00 0.00 C ATOM 584 C CYS A 36 0.848 -0.667 0.221 1.00 0.00 C ATOM 585 O CYS A 36 1.638 0.271 0.129 1.00 0.00 O ATOM 586 CB CYS A 36 -1.286 -0.851 -1.168 1.00 0.00 C ATOM 587 SG CYS A 36 -1.376 -2.611 -1.324 1.00 0.00 S ATOM 0 H CYS A 36 -0.243 1.579 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.098 -1.000 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.289 -0.431 -1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.709 -0.445 -1.999 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.529 -2.944 -1.824 1.00 0.00 H new ATOM 592 N CYS A 37 1.241 -1.930 0.373 1.00 0.00 N ATOM 593 CA CYS A 37 2.578 -2.359 0.009 1.00 0.00 C ATOM 594 C CYS A 37 2.568 -3.842 -0.374 1.00 0.00 C ATOM 595 O CYS A 37 1.613 -4.541 -0.021 1.00 0.00 O ATOM 596 CB CYS A 37 3.552 -2.159 1.149 1.00 0.00 C ATOM 597 SG CYS A 37 4.964 -1.162 0.651 1.00 0.00 S ATOM 0 H CYS A 37 0.647 -2.671 0.747 1.00 0.00 H new ATOM 0 HA CYS A 37 2.897 -1.752 -0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.042 -1.677 1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.899 -3.129 1.506 1.00 0.00 H new ATOM 0 HG CYS A 37 5.876 -1.209 1.576 1.00 0.00 H new ATOM 602 N LYS A 38 3.623 -4.344 -1.026 1.00 0.00 N ATOM 603 CA LYS A 38 3.655 -5.634 -1.734 1.00 0.00 C ATOM 604 C LYS A 38 3.968 -6.814 -0.811 1.00 0.00 C ATOM 605 O LYS A 38 4.852 -7.625 -1.072 1.00 0.00 O ATOM 606 CB LYS A 38 4.279 -5.559 -3.132 1.00 0.00 C ATOM 607 CG LYS A 38 5.743 -5.263 -3.069 1.00 0.00 C ATOM 608 CD LYS A 38 6.702 -6.436 -3.307 1.00 0.00 C ATOM 609 CE LYS A 38 7.663 -6.633 -2.137 1.00 0.00 C ATOM 610 NZ LYS A 38 8.615 -7.733 -2.389 1.00 0.00 N ATOM 0 H LYS A 38 4.512 -3.847 -1.078 1.00 0.00 H new ATOM 0 HA LYS A 38 2.640 -5.900 -2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 38 4.121 -6.504 -3.652 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.776 -4.787 -3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.964 -4.490 -3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.961 -4.841 -2.088 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.127 -7.349 -3.462 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.272 -6.259 -4.219 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.214 -5.709 -1.959 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.095 -6.844 -1.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.251 -7.836 -1.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.091 -8.620 -2.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.175 -7.520 -3.239 1.00 0.00 H new