USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 214 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 6 LYS NZ :NH3+ 146:sc= 0.782 (180deg=-1.29!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -7.38! C(o=-7.4!,f=-14!) USER MOD Single : A 20 ASN : amide:sc= -0.829 X(o=-0.83,f=-0.41) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0735 USER MOD Single : A 30 SER OG : rot -57:sc= -0.891 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 32 ASN : amide:sc= -0.0915 K(o=-0.092,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 -13.919 -0.145 -2.524 1.00 0.00 N ATOM 37 CA PHE A 4 -13.387 -0.815 -1.297 1.00 0.00 C ATOM 38 C PHE A 4 -11.875 -1.022 -1.431 1.00 0.00 C ATOM 39 O PHE A 4 -11.280 -0.678 -2.436 1.00 0.00 O ATOM 40 CB PHE A 4 -14.120 -2.160 -1.219 1.00 0.00 C ATOM 41 CG PHE A 4 -14.486 -2.454 0.220 1.00 0.00 C ATOM 42 CD1 PHE A 4 -15.239 -1.531 0.956 1.00 0.00 C ATOM 43 CD2 PHE A 4 -14.072 -3.651 0.816 1.00 0.00 C ATOM 44 CE1 PHE A 4 -15.579 -1.804 2.287 1.00 0.00 C ATOM 45 CE2 PHE A 4 -14.413 -3.924 2.148 1.00 0.00 C ATOM 46 CZ PHE A 4 -15.165 -3.001 2.883 1.00 0.00 C ATOM 0 HA PHE A 4 -13.548 -0.222 -0.397 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -15.019 -2.133 -1.835 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.487 -2.955 -1.614 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.558 -0.607 0.497 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.490 -4.364 0.250 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -16.160 -1.091 2.853 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.095 -4.848 2.608 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.426 -3.212 3.910 1.00 0.00 H new ATOM 56 N CYS A 5 -11.246 -1.572 -0.428 1.00 0.00 N ATOM 57 CA CYS A 5 -9.768 -1.787 -0.500 1.00 0.00 C ATOM 58 C CYS A 5 -9.335 -2.860 0.500 1.00 0.00 C ATOM 59 O CYS A 5 -10.114 -3.297 1.327 1.00 0.00 O ATOM 60 CB CYS A 5 -9.166 -0.437 -0.106 1.00 0.00 C ATOM 61 SG CYS A 5 -9.479 -0.138 1.656 1.00 0.00 S ATOM 0 H CYS A 5 -11.688 -1.882 0.437 1.00 0.00 H new ATOM 0 HA CYS A 5 -9.447 -2.121 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.094 -0.431 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.605 0.360 -0.706 1.00 0.00 H new ATOM 66 N LYS A 6 -8.095 -3.276 0.447 1.00 0.00 N ATOM 67 CA LYS A 6 -7.619 -4.301 1.414 1.00 0.00 C ATOM 68 C LYS A 6 -7.290 -3.608 2.747 1.00 0.00 C ATOM 69 O LYS A 6 -7.038 -2.415 2.788 1.00 0.00 O ATOM 70 CB LYS A 6 -6.367 -4.920 0.776 1.00 0.00 C ATOM 71 CG LYS A 6 -6.183 -6.360 1.274 1.00 0.00 C ATOM 72 CD LYS A 6 -7.262 -7.265 0.662 1.00 0.00 C ATOM 73 CE LYS A 6 -6.934 -7.575 -0.809 1.00 0.00 C ATOM 74 NZ LYS A 6 -5.568 -8.177 -0.802 1.00 0.00 N ATOM 0 H LYS A 6 -7.397 -2.950 -0.222 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.361 -5.072 1.622 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.460 -4.911 -0.310 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.489 -4.325 1.026 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.193 -6.725 1.002 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.245 -6.389 2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.331 -8.193 1.229 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.235 -6.778 0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.663 -8.264 -1.236 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.959 -6.669 -1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.501 -8.893 -1.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.860 -7.433 -0.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.390 -8.624 0.120 1.00 0.00 H new ATOM 88 N ALA A 7 -7.301 -4.338 3.826 1.00 0.00 N ATOM 89 CA ALA A 7 -7.012 -3.715 5.157 1.00 0.00 C ATOM 90 C ALA A 7 -5.533 -3.847 5.525 1.00 0.00 C ATOM 91 O ALA A 7 -4.750 -4.427 4.799 1.00 0.00 O ATOM 92 CB ALA A 7 -7.879 -4.486 6.154 1.00 0.00 C ATOM 0 H ALA A 7 -7.497 -5.339 3.849 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.232 -2.647 5.153 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.723 -4.087 7.156 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.929 -4.380 5.881 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.604 -5.541 6.136 1.00 0.00 H new ATOM 98 N ASP A 8 -5.154 -3.312 6.654 1.00 0.00 N ATOM 99 CA ASP A 8 -3.729 -3.397 7.092 1.00 0.00 C ATOM 100 C ASP A 8 -3.357 -4.852 7.406 1.00 0.00 C ATOM 101 O ASP A 8 -4.182 -5.741 7.310 1.00 0.00 O ATOM 102 CB ASP A 8 -3.645 -2.531 8.353 1.00 0.00 C ATOM 103 CG ASP A 8 -3.908 -1.071 7.988 1.00 0.00 C ATOM 104 OD1 ASP A 8 -3.036 -0.460 7.397 1.00 0.00 O ATOM 105 OD2 ASP A 8 -4.983 -0.591 8.303 1.00 0.00 O ATOM 0 H ASP A 8 -5.773 -2.817 7.296 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.039 -3.055 6.321 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.374 -2.870 9.089 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.661 -2.631 8.810 1.00 0.00 H new ATOM 110 N GLU A 9 -2.118 -5.094 7.770 1.00 0.00 N ATOM 111 CA GLU A 9 -1.650 -6.486 8.092 1.00 0.00 C ATOM 112 C GLU A 9 -1.543 -7.331 6.812 1.00 0.00 C ATOM 113 O GLU A 9 -0.495 -7.843 6.492 1.00 0.00 O ATOM 114 CB GLU A 9 -2.686 -7.077 9.061 1.00 0.00 C ATOM 115 CG GLU A 9 -1.974 -7.933 10.119 1.00 0.00 C ATOM 116 CD GLU A 9 -2.845 -8.090 11.370 1.00 0.00 C ATOM 117 OE1 GLU A 9 -3.991 -7.669 11.352 1.00 0.00 O ATOM 118 OE2 GLU A 9 -2.352 -8.637 12.337 1.00 0.00 O ATOM 0 H GLU A 9 -1.399 -4.376 7.859 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.658 -6.477 8.543 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.246 -6.276 9.544 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.407 -7.684 8.513 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.745 -8.915 9.705 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.024 -7.471 10.388 1.00 0.00 H new ATOM 125 N LYS A 10 -2.611 -7.453 6.068 1.00 0.00 N ATOM 126 CA LYS A 10 -2.564 -8.254 4.788 1.00 0.00 C ATOM 127 C LYS A 10 -1.886 -7.418 3.693 1.00 0.00 C ATOM 128 O LYS A 10 -2.450 -6.456 3.225 1.00 0.00 O ATOM 129 CB LYS A 10 -4.026 -8.600 4.406 1.00 0.00 C ATOM 130 CG LYS A 10 -4.986 -7.438 4.711 1.00 0.00 C ATOM 131 CD LYS A 10 -5.818 -7.766 5.960 1.00 0.00 C ATOM 132 CE LYS A 10 -6.852 -8.850 5.629 1.00 0.00 C ATOM 133 NZ LYS A 10 -7.727 -8.944 6.833 1.00 0.00 N ATOM 0 H LYS A 10 -3.517 -7.037 6.283 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.990 -9.172 4.909 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.076 -8.844 3.345 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.344 -9.488 4.953 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.421 -6.519 4.870 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.644 -7.264 3.860 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.165 -8.107 6.763 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.322 -6.868 6.318 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.430 -8.585 4.743 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.368 -9.804 5.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.457 -9.667 6.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.153 -9.206 7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.182 -8.024 7.004 1.00 0.00 H new ATOM 162 N CYS A 12 0.366 -6.751 -0.053 1.00 0.00 N ATOM 163 CA CYS A 12 0.000 -6.994 -1.484 1.00 0.00 C ATOM 164 C CYS A 12 1.269 -7.026 -2.354 1.00 0.00 C ATOM 165 O CYS A 12 2.366 -6.827 -1.863 1.00 0.00 O ATOM 166 CB CYS A 12 -0.901 -5.814 -1.876 1.00 0.00 C ATOM 167 SG CYS A 12 0.103 -4.471 -2.572 1.00 0.00 S ATOM 0 HA CYS A 12 -0.506 -7.949 -1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.644 -6.139 -2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.446 -5.456 -1.003 1.00 0.00 H new ATOM 172 N GLU A 13 1.125 -7.269 -3.638 1.00 0.00 N ATOM 173 CA GLU A 13 2.323 -7.307 -4.540 1.00 0.00 C ATOM 174 C GLU A 13 2.737 -5.880 -4.937 1.00 0.00 C ATOM 175 O GLU A 13 3.908 -5.549 -4.958 1.00 0.00 O ATOM 176 CB GLU A 13 1.873 -8.102 -5.773 1.00 0.00 C ATOM 177 CG GLU A 13 3.106 -8.588 -6.545 1.00 0.00 C ATOM 178 CD GLU A 13 3.459 -10.009 -6.112 1.00 0.00 C ATOM 179 OE1 GLU A 13 3.764 -10.199 -4.948 1.00 0.00 O ATOM 180 OE2 GLU A 13 3.427 -10.887 -6.953 1.00 0.00 O ATOM 0 H GLU A 13 0.232 -7.442 -4.099 1.00 0.00 H new ATOM 0 HA GLU A 13 3.187 -7.764 -4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.263 -8.952 -5.468 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.251 -7.478 -6.415 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.909 -8.563 -7.617 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.948 -7.922 -6.360 1.00 0.00 H new ATOM 187 N TYR A 14 1.784 -5.034 -5.250 1.00 0.00 N ATOM 188 CA TYR A 14 2.123 -3.627 -5.633 1.00 0.00 C ATOM 189 C TYR A 14 2.112 -2.749 -4.373 1.00 0.00 C ATOM 190 O TYR A 14 2.637 -3.126 -3.346 1.00 0.00 O ATOM 191 CB TYR A 14 1.025 -3.183 -6.617 1.00 0.00 C ATOM 192 CG TYR A 14 0.901 -4.157 -7.763 1.00 0.00 C ATOM 193 CD1 TYR A 14 2.015 -4.471 -8.550 1.00 0.00 C ATOM 194 CD2 TYR A 14 -0.340 -4.737 -8.045 1.00 0.00 C ATOM 195 CE1 TYR A 14 1.885 -5.364 -9.619 1.00 0.00 C ATOM 196 CE2 TYR A 14 -0.469 -5.633 -9.110 1.00 0.00 C ATOM 197 CZ TYR A 14 0.643 -5.946 -9.897 1.00 0.00 C ATOM 198 OH TYR A 14 0.513 -6.820 -10.955 1.00 0.00 O ATOM 0 H TYR A 14 0.789 -5.257 -5.257 1.00 0.00 H new ATOM 0 HA TYR A 14 3.110 -3.544 -6.089 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.072 -3.108 -6.094 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.257 -2.190 -7.002 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.974 -4.024 -8.332 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.200 -4.492 -7.439 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.743 -5.604 -10.230 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.427 -6.083 -9.325 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.414 -7.134 -11.008 1.00 0.00 H new ATOM 208 N HIS A 15 1.511 -1.587 -4.433 1.00 0.00 N ATOM 209 CA HIS A 15 1.470 -0.714 -3.225 1.00 0.00 C ATOM 210 C HIS A 15 0.132 0.040 -3.136 1.00 0.00 C ATOM 211 O HIS A 15 0.038 1.054 -2.472 1.00 0.00 O ATOM 212 CB HIS A 15 2.641 0.259 -3.398 1.00 0.00 C ATOM 213 CG HIS A 15 3.585 0.124 -2.230 1.00 0.00 C ATOM 214 ND1 HIS A 15 4.693 0.942 -2.076 1.00 0.00 N ATOM 215 CD2 HIS A 15 3.585 -0.714 -1.141 1.00 0.00 C ATOM 216 CE1 HIS A 15 5.299 0.588 -0.925 1.00 0.00 C ATOM 217 NE2 HIS A 15 4.664 -0.417 -0.322 1.00 0.00 N ATOM 0 H HIS A 15 1.051 -1.209 -5.261 1.00 0.00 H new ATOM 0 HA HIS A 15 1.553 -1.289 -2.303 1.00 0.00 H new ATOM 0 HB2 HIS A 15 3.167 0.050 -4.330 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.271 1.282 -3.463 1.00 0.00 H new ATOM 0 HD1 HIS A 15 4.995 1.677 -2.716 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.855 -1.487 -0.952 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.190 1.061 -0.539 1.00 0.00 H new ATOM 225 N ALA A 16 -0.903 -0.447 -3.790 1.00 0.00 N ATOM 226 CA ALA A 16 -2.228 0.258 -3.728 1.00 0.00 C ATOM 227 C ALA A 16 -3.378 -0.717 -3.403 1.00 0.00 C ATOM 228 O ALA A 16 -4.532 -0.339 -3.418 1.00 0.00 O ATOM 229 CB ALA A 16 -2.423 0.853 -5.124 1.00 0.00 C ATOM 0 H ALA A 16 -0.887 -1.294 -4.358 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.238 1.012 -2.941 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.372 1.387 -5.163 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.609 1.544 -5.342 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.427 0.052 -5.864 1.00 0.00 H new ATOM 235 N ASP A 17 -3.079 -1.964 -3.113 1.00 0.00 N ATOM 236 CA ASP A 17 -4.165 -2.952 -2.796 1.00 0.00 C ATOM 237 C ASP A 17 -4.910 -2.542 -1.517 1.00 0.00 C ATOM 238 O ASP A 17 -6.120 -2.642 -1.430 1.00 0.00 O ATOM 239 CB ASP A 17 -3.431 -4.283 -2.594 1.00 0.00 C ATOM 240 CG ASP A 17 -4.406 -5.376 -2.155 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.406 -5.563 -2.823 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.121 -6.028 -1.165 1.00 0.00 O ATOM 0 H ASP A 17 -2.131 -2.340 -3.082 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.915 -3.011 -3.585 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.940 -4.578 -3.521 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.649 -4.163 -1.844 1.00 0.00 H new ATOM 247 N CYS A 18 -4.201 -2.071 -0.527 1.00 0.00 N ATOM 248 CA CYS A 18 -4.881 -1.643 0.741 1.00 0.00 C ATOM 249 C CYS A 18 -5.256 -0.167 0.644 1.00 0.00 C ATOM 250 O CYS A 18 -4.754 0.547 -0.196 1.00 0.00 O ATOM 251 CB CYS A 18 -3.853 -1.851 1.857 1.00 0.00 C ATOM 252 SG CYS A 18 -3.776 -3.603 2.290 1.00 0.00 S ATOM 0 H CYS A 18 -3.187 -1.962 -0.535 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.793 -2.210 0.927 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.873 -1.503 1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.127 -1.261 2.732 1.00 0.00 H new ATOM 257 N CYS A 19 -6.120 0.306 1.504 1.00 0.00 N ATOM 258 CA CYS A 19 -6.508 1.758 1.451 1.00 0.00 C ATOM 259 C CYS A 19 -5.292 2.683 1.653 1.00 0.00 C ATOM 260 O CYS A 19 -5.403 3.884 1.511 1.00 0.00 O ATOM 261 CB CYS A 19 -7.518 1.962 2.581 1.00 0.00 C ATOM 262 SG CYS A 19 -9.191 1.843 1.904 1.00 0.00 S ATOM 0 H CYS A 19 -6.573 -0.240 2.237 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.925 2.008 0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.372 1.211 3.357 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.369 2.936 3.048 1.00 0.00 H new ATOM 267 N ASN A 20 -4.136 2.138 1.980 1.00 0.00 N ATOM 268 CA ASN A 20 -2.933 2.990 2.186 1.00 0.00 C ATOM 269 C ASN A 20 -1.711 2.348 1.510 1.00 0.00 C ATOM 270 O ASN A 20 -1.470 2.548 0.336 1.00 0.00 O ATOM 271 CB ASN A 20 -2.743 3.062 3.705 1.00 0.00 C ATOM 272 CG ASN A 20 -4.015 3.580 4.366 1.00 0.00 C ATOM 273 OD1 ASN A 20 -4.165 4.762 4.588 1.00 0.00 O ATOM 274 ND2 ASN A 20 -4.937 2.728 4.706 1.00 0.00 N ATOM 0 H ASN A 20 -3.984 1.138 2.111 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.050 3.983 1.751 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.496 2.075 4.096 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.906 3.718 3.944 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.790 3.054 5.161 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.807 1.734 4.518 1.00 0.00 H new ATOM 281 N CYS A 21 -0.942 1.573 2.236 1.00 0.00 N ATOM 282 CA CYS A 21 0.260 0.926 1.630 1.00 0.00 C ATOM 283 C CYS A 21 0.238 -0.585 1.896 1.00 0.00 C ATOM 284 O CYS A 21 -0.081 -1.026 2.983 1.00 0.00 O ATOM 285 CB CYS A 21 1.466 1.562 2.337 1.00 0.00 C ATOM 286 SG CYS A 21 1.468 3.364 2.105 1.00 0.00 S ATOM 0 H CYS A 21 -1.096 1.362 3.222 1.00 0.00 H new ATOM 0 HA CYS A 21 0.295 1.069 0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.436 1.327 3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.390 1.138 1.943 1.00 0.00 H new ATOM 291 N CYS A 22 0.589 -1.383 0.925 1.00 0.00 N ATOM 292 CA CYS A 22 0.607 -2.866 1.140 1.00 0.00 C ATOM 293 C CYS A 22 1.985 -3.421 0.770 1.00 0.00 C ATOM 294 O CYS A 22 2.176 -3.948 -0.304 1.00 0.00 O ATOM 295 CB CYS A 22 -0.486 -3.448 0.226 1.00 0.00 C ATOM 296 SG CYS A 22 -0.312 -2.831 -1.465 1.00 0.00 S ATOM 0 H CYS A 22 0.864 -1.077 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 22 0.418 -3.131 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.425 -4.536 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.469 -3.183 0.614 1.00 0.00 H new ATOM 301 N LEU A 23 2.945 -3.307 1.654 1.00 0.00 N ATOM 302 CA LEU A 23 4.316 -3.821 1.327 1.00 0.00 C ATOM 303 C LEU A 23 4.353 -5.337 1.463 1.00 0.00 C ATOM 304 O LEU A 23 3.574 -5.919 2.187 1.00 0.00 O ATOM 305 CB LEU A 23 5.269 -3.185 2.351 1.00 0.00 C ATOM 306 CG LEU A 23 5.019 -1.678 2.452 1.00 0.00 C ATOM 307 CD1 LEU A 23 4.437 -1.357 3.826 1.00 0.00 C ATOM 308 CD2 LEU A 23 6.340 -0.928 2.273 1.00 0.00 C ATOM 0 H LEU A 23 2.844 -2.886 2.578 1.00 0.00 H new ATOM 0 HA LEU A 23 4.599 -3.570 0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.126 -3.649 3.327 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.303 -3.369 2.058 1.00 0.00 H new ATOM 0 HG LEU A 23 4.319 -1.371 1.675 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.257 -0.285 3.903 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.497 -1.893 3.957 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.141 -1.664 4.600 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.162 0.145 2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.040 -1.233 3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.761 -1.161 1.295 1.00 0.00 H new ATOM 320 N SER A 24 5.261 -5.971 0.776 1.00 0.00 N ATOM 321 CA SER A 24 5.377 -7.463 0.847 1.00 0.00 C ATOM 322 C SER A 24 5.369 -7.943 2.302 1.00 0.00 C ATOM 323 O SER A 24 4.833 -8.987 2.615 1.00 0.00 O ATOM 324 CB SER A 24 6.715 -7.799 0.181 1.00 0.00 C ATOM 325 OG SER A 24 7.622 -6.711 0.357 1.00 0.00 O ATOM 0 H SER A 24 5.937 -5.519 0.161 1.00 0.00 H new ATOM 0 HA SER A 24 4.539 -7.954 0.352 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.132 -8.707 0.616 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.566 -7.994 -0.881 1.00 0.00 H new ATOM 0 HG SER A 24 8.478 -6.927 -0.068 1.00 0.00 H new ATOM 331 N GLY A 25 5.957 -7.185 3.186 1.00 0.00 N ATOM 332 CA GLY A 25 5.986 -7.586 4.624 1.00 0.00 C ATOM 333 C GLY A 25 4.566 -7.554 5.199 1.00 0.00 C ATOM 334 O GLY A 25 4.125 -8.508 5.805 1.00 0.00 O ATOM 0 H GLY A 25 6.421 -6.301 2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.406 -8.587 4.724 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.632 -6.911 5.186 1.00 0.00 H new ATOM 338 N ILE A 26 3.855 -6.463 5.016 1.00 0.00 N ATOM 339 CA ILE A 26 2.462 -6.356 5.565 1.00 0.00 C ATOM 340 C ILE A 26 1.805 -5.046 5.091 1.00 0.00 C ATOM 341 O ILE A 26 2.478 -4.116 4.664 1.00 0.00 O ATOM 342 CB ILE A 26 2.655 -6.367 7.104 1.00 0.00 C ATOM 343 CG1 ILE A 26 2.124 -7.680 7.687 1.00 0.00 C ATOM 344 CG2 ILE A 26 1.913 -5.201 7.770 1.00 0.00 C ATOM 345 CD1 ILE A 26 2.862 -7.997 8.988 1.00 0.00 C ATOM 0 H ILE A 26 4.181 -5.640 4.509 1.00 0.00 H new ATOM 0 HA ILE A 26 1.808 -7.162 5.232 1.00 0.00 H new ATOM 0 HB ILE A 26 3.722 -6.266 7.302 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.053 -7.600 7.874 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.263 -8.490 6.971 1.00 0.00 H new ATOM 0 HG21 ILE A 26 2.069 -5.239 8.848 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.295 -4.257 7.381 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.847 -5.278 7.555 1.00 0.00 H new ATOM 0 HD11 ILE A 26 2.484 -8.931 9.402 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.929 -8.095 8.787 1.00 0.00 H new ATOM 0 HD13 ILE A 26 2.700 -7.191 9.704 1.00 0.00 H new ATOM 357 N CYS A 27 0.500 -4.959 5.171 1.00 0.00 N ATOM 358 CA CYS A 27 -0.186 -3.691 4.746 1.00 0.00 C ATOM 359 C CYS A 27 -0.175 -2.676 5.897 1.00 0.00 C ATOM 360 O CYS A 27 -0.354 -3.032 7.047 1.00 0.00 O ATOM 361 CB CYS A 27 -1.622 -4.072 4.387 1.00 0.00 C ATOM 362 SG CYS A 27 -1.813 -3.961 2.595 1.00 0.00 S ATOM 0 H CYS A 27 -0.117 -5.699 5.507 1.00 0.00 H new ATOM 0 HA CYS A 27 0.320 -3.232 3.897 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.843 -5.083 4.730 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.326 -3.406 4.885 1.00 0.00 H new ATOM 367 N ALA A 28 0.035 -1.418 5.590 1.00 0.00 N ATOM 368 CA ALA A 28 0.066 -0.370 6.652 1.00 0.00 C ATOM 369 C ALA A 28 -0.583 0.931 6.143 1.00 0.00 C ATOM 370 O ALA A 28 -0.818 1.076 4.954 1.00 0.00 O ATOM 371 CB ALA A 28 1.556 -0.151 6.935 1.00 0.00 C ATOM 0 H ALA A 28 0.187 -1.073 4.642 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.486 -0.667 7.544 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.672 0.608 7.708 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.003 -1.085 7.274 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.055 0.180 6.024 1.00 0.00 H new ATOM 392 N SER A 30 -0.985 5.078 5.319 1.00 0.00 N ATOM 393 CA SER A 30 -0.087 5.985 4.533 1.00 0.00 C ATOM 394 C SER A 30 0.218 7.271 5.320 1.00 0.00 C ATOM 395 O SER A 30 0.740 8.229 4.779 1.00 0.00 O ATOM 396 CB SER A 30 -0.869 6.311 3.257 1.00 0.00 C ATOM 397 OG SER A 30 -1.072 5.123 2.501 1.00 0.00 O ATOM 0 HA SER A 30 0.874 5.517 4.319 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.829 6.759 3.512 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.323 7.043 2.662 1.00 0.00 H new ATOM 0 HG SER A 30 -0.206 4.709 2.303 1.00 0.00 H new ATOM 403 N THR A 31 -0.098 7.310 6.589 1.00 0.00 N ATOM 404 CA THR A 31 0.179 8.535 7.394 1.00 0.00 C ATOM 405 C THR A 31 1.658 8.555 7.800 1.00 0.00 C ATOM 406 O THR A 31 2.000 8.416 8.962 1.00 0.00 O ATOM 407 CB THR A 31 -0.737 8.427 8.624 1.00 0.00 C ATOM 408 OG1 THR A 31 -1.979 7.835 8.250 1.00 0.00 O ATOM 409 CG2 THR A 31 -0.992 9.822 9.195 1.00 0.00 C ATOM 0 H THR A 31 -0.536 6.545 7.102 1.00 0.00 H new ATOM 0 HA THR A 31 -0.013 9.456 6.843 1.00 0.00 H new ATOM 0 HB THR A 31 -0.253 7.806 9.378 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.559 7.767 9.037 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.641 9.745 10.067 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.044 10.274 9.487 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.472 10.443 8.439 1.00 0.00 H new ATOM 417 N ASN A 32 2.539 8.718 6.848 1.00 0.00 N ATOM 418 CA ASN A 32 3.995 8.738 7.168 1.00 0.00 C ATOM 419 C ASN A 32 4.604 10.076 6.751 1.00 0.00 C ATOM 420 O ASN A 32 4.007 10.841 6.018 1.00 0.00 O ATOM 421 CB ASN A 32 4.626 7.604 6.347 1.00 0.00 C ATOM 422 CG ASN A 32 3.710 6.374 6.333 1.00 0.00 C ATOM 423 OD1 ASN A 32 3.050 6.112 5.349 1.00 0.00 O ATOM 424 ND2 ASN A 32 3.641 5.606 7.384 1.00 0.00 N ATOM 0 H ASN A 32 2.311 8.838 5.861 1.00 0.00 H new ATOM 0 HA ASN A 32 4.170 8.609 8.236 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.805 7.943 5.326 1.00 0.00 H new ATOM 0 HB3 ASN A 32 5.595 7.338 6.769 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.033 4.787 7.378 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.195 5.824 8.212 1.00 0.00 H new ATOM 431 N TRP A 33 5.801 10.346 7.196 1.00 0.00 N ATOM 432 CA TRP A 33 6.486 11.618 6.817 1.00 0.00 C ATOM 433 C TRP A 33 7.906 11.284 6.354 1.00 0.00 C ATOM 434 O TRP A 33 8.233 11.425 5.195 1.00 0.00 O ATOM 435 CB TRP A 33 6.488 12.544 8.063 1.00 0.00 C ATOM 436 CG TRP A 33 6.480 11.778 9.358 1.00 0.00 C ATOM 437 CD1 TRP A 33 5.478 10.970 9.786 1.00 0.00 C ATOM 438 CD2 TRP A 33 7.486 11.766 10.415 1.00 0.00 C ATOM 439 NE1 TRP A 33 5.824 10.438 11.014 1.00 0.00 N ATOM 440 CE2 TRP A 33 7.048 10.906 11.448 1.00 0.00 C ATOM 441 CE3 TRP A 33 8.724 12.404 10.566 1.00 0.00 C ATOM 442 CZ2 TRP A 33 7.812 10.690 12.593 1.00 0.00 C ATOM 443 CZ3 TRP A 33 9.497 12.194 11.717 1.00 0.00 C ATOM 444 CH2 TRP A 33 9.040 11.337 12.730 1.00 0.00 C ATOM 0 H TRP A 33 6.339 9.736 7.811 1.00 0.00 H new ATOM 0 HA TRP A 33 5.977 12.130 6.001 1.00 0.00 H new ATOM 0 HB2 TRP A 33 7.368 13.186 8.031 1.00 0.00 H new ATOM 0 HB3 TRP A 33 5.616 13.197 8.027 1.00 0.00 H new ATOM 0 HD1 TRP A 33 4.559 10.774 9.254 1.00 0.00 H new ATOM 0 HE1 TRP A 33 5.245 9.780 11.536 1.00 0.00 H new ATOM 0 HE3 TRP A 33 9.086 13.062 9.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 7.456 10.027 13.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 10.448 12.694 11.824 1.00 0.00 H new ATOM 0 HH2 TRP A 33 9.639 11.179 13.615 1.00 0.00 H new ATOM 455 N ILE A 34 8.739 10.802 7.241 1.00 0.00 N ATOM 456 CA ILE A 34 10.124 10.417 6.829 1.00 0.00 C ATOM 457 C ILE A 34 10.212 8.892 6.633 1.00 0.00 C ATOM 458 O ILE A 34 11.165 8.384 6.073 1.00 0.00 O ATOM 459 CB ILE A 34 11.057 10.878 7.958 1.00 0.00 C ATOM 460 CG1 ILE A 34 10.711 10.160 9.269 1.00 0.00 C ATOM 461 CG2 ILE A 34 10.924 12.390 8.157 1.00 0.00 C ATOM 462 CD1 ILE A 34 11.821 9.166 9.614 1.00 0.00 C ATOM 0 H ILE A 34 8.522 10.659 8.227 1.00 0.00 H new ATOM 0 HA ILE A 34 10.404 10.880 5.883 1.00 0.00 H new ATOM 0 HB ILE A 34 12.082 10.633 7.680 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.595 10.886 10.074 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.759 9.639 9.170 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.588 12.711 8.959 1.00 0.00 H new ATOM 0 HG22 ILE A 34 11.194 12.904 7.234 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.894 12.633 8.419 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.576 8.656 10.545 1.00 0.00 H new ATOM 0 HD12 ILE A 34 11.915 8.433 8.813 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.764 9.700 9.730 1.00 0.00 H new ATOM 474 N LEU A 35 9.219 8.162 7.087 1.00 0.00 N ATOM 475 CA LEU A 35 9.232 6.677 6.924 1.00 0.00 C ATOM 476 C LEU A 35 8.806 6.307 5.497 1.00 0.00 C ATOM 477 O LEU A 35 7.902 6.913 4.951 1.00 0.00 O ATOM 478 CB LEU A 35 8.210 6.148 7.941 1.00 0.00 C ATOM 479 CG LEU A 35 8.894 5.917 9.292 1.00 0.00 C ATOM 480 CD1 LEU A 35 8.807 7.186 10.141 1.00 0.00 C ATOM 481 CD2 LEU A 35 8.191 4.774 10.025 1.00 0.00 C ATOM 0 H LEU A 35 8.399 8.535 7.565 1.00 0.00 H new ATOM 0 HA LEU A 35 10.222 6.252 7.089 1.00 0.00 H new ATOM 0 HB2 LEU A 35 7.393 6.861 8.054 1.00 0.00 H new ATOM 0 HB3 LEU A 35 7.773 5.217 7.580 1.00 0.00 H new ATOM 0 HG LEU A 35 9.941 5.664 9.126 1.00 0.00 H new ATOM 0 HD11 LEU A 35 9.295 7.016 11.101 1.00 0.00 H new ATOM 0 HD12 LEU A 35 9.303 8.006 9.622 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.760 7.442 10.307 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.675 4.607 10.987 1.00 0.00 H new ATOM 0 HD22 LEU A 35 7.145 5.034 10.186 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.251 3.866 9.426 1.00 0.00 H new ATOM 493 N PRO A 36 9.468 5.325 4.940 1.00 0.00 N ATOM 494 CA PRO A 36 9.145 4.876 3.562 1.00 0.00 C ATOM 495 C PRO A 36 7.793 4.147 3.532 1.00 0.00 C ATOM 496 O PRO A 36 7.676 3.015 3.964 1.00 0.00 O ATOM 497 CB PRO A 36 10.292 3.927 3.216 1.00 0.00 C ATOM 498 CG PRO A 36 10.806 3.441 4.534 1.00 0.00 C ATOM 499 CD PRO A 36 10.567 4.546 5.530 1.00 0.00 C ATOM 0 HA PRO A 36 9.054 5.699 2.854 1.00 0.00 H new ATOM 0 HB2 PRO A 36 9.946 3.099 2.598 1.00 0.00 H new ATOM 0 HB3 PRO A 36 11.072 4.440 2.653 1.00 0.00 H new ATOM 0 HG2 PRO A 36 10.291 2.529 4.837 1.00 0.00 H new ATOM 0 HG3 PRO A 36 11.867 3.201 4.470 1.00 0.00 H new ATOM 0 HD2 PRO A 36 10.295 4.150 6.508 1.00 0.00 H new ATOM 0 HD3 PRO A 36 11.459 5.157 5.670 1.00 0.00 H new ATOM 507 N GLY A 37 6.772 4.790 3.026 1.00 0.00 N ATOM 508 CA GLY A 37 5.429 4.139 2.961 1.00 0.00 C ATOM 509 C GLY A 37 5.212 3.567 1.563 1.00 0.00 C ATOM 510 O GLY A 37 5.797 2.564 1.204 1.00 0.00 O ATOM 0 H GLY A 37 6.811 5.739 2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.360 3.346 3.705 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.649 4.864 3.195 1.00 0.00 H new ATOM 514 N CYS A 38 4.381 4.190 0.764 1.00 0.00 N ATOM 515 CA CYS A 38 4.144 3.663 -0.615 1.00 0.00 C ATOM 516 C CYS A 38 3.869 4.804 -1.602 1.00 0.00 C ATOM 517 O CYS A 38 3.115 4.649 -2.548 1.00 0.00 O ATOM 518 CB CYS A 38 2.930 2.734 -0.491 1.00 0.00 C ATOM 519 SG CYS A 38 1.487 3.656 0.102 1.00 0.00 S ATOM 0 H CYS A 38 3.861 5.034 1.004 1.00 0.00 H new ATOM 0 HA CYS A 38 5.016 3.136 -1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.709 2.283 -1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 38 3.156 1.919 0.196 1.00 0.00 H new