USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 TYR OH : rot 13:sc= 0.985 USER MOD Set 1.2: A 43 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 47 HIS : no HE2:sc= 0.291 K(o=1.3,f=-6.2!) USER MOD Set 2.1: A 13 HIS : no HE2:sc= -3.96! C(o=-7.4!,f=-16!) USER MOD Set 2.2: A 17 ASN : amide:sc= -3.45! C(o=-7.4!,f=-9.4!) USER MOD Single : A 11 MET CE :methyl 150:sc= -0.2 (180deg=-1.36) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0309 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 116:sc= 1.19 USER MOD Single : A 21 ASN : amide:sc= -0.197 K(o=-0.2,f=-2.2) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 29 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.24) USER MOD Single : A 40 ASN : amide:sc= -3.85! C(o=-3.9!,f=-13!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.24 X(o=-0.24,f=-0.56) USER MOD Single : A 51 LYS NZ :NH3+ -163:sc= -0.0111 (180deg=-0.358) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.553 -11.337 -7.375 1.00 0.00 N ATOM 88 CA CYS A 7 0.232 -11.753 -7.799 1.00 0.00 C ATOM 89 C CYS A 7 0.313 -12.956 -8.735 1.00 0.00 C ATOM 90 O CYS A 7 -0.476 -13.890 -8.632 1.00 0.00 O ATOM 91 CB CYS A 7 -0.514 -10.594 -8.449 1.00 0.00 C ATOM 92 SG CYS A 7 -2.214 -10.610 -7.891 1.00 0.00 S ATOM 0 HA CYS A 7 -0.330 -12.060 -6.917 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.041 -9.648 -8.187 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.473 -10.681 -9.535 1.00 0.00 H new ATOM 97 N ARG A 8 1.263 -12.891 -9.660 1.00 0.00 N ATOM 98 CA ARG A 8 1.442 -13.936 -10.659 1.00 0.00 C ATOM 99 C ARG A 8 1.884 -15.218 -9.994 1.00 0.00 C ATOM 100 O ARG A 8 1.491 -16.309 -10.406 1.00 0.00 O ATOM 101 CB ARG A 8 2.433 -13.499 -11.733 1.00 0.00 C ATOM 102 CG ARG A 8 2.512 -14.578 -12.816 1.00 0.00 C ATOM 103 CD ARG A 8 3.496 -14.142 -13.896 1.00 0.00 C ATOM 104 NE ARG A 8 3.492 -15.095 -15.000 1.00 0.00 N ATOM 105 CZ ARG A 8 4.476 -15.109 -15.892 1.00 0.00 C ATOM 106 NH1 ARG A 8 4.462 -15.976 -16.865 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.456 -14.254 -15.791 1.00 0.00 N ATOM 0 H ARG A 8 1.925 -12.119 -9.738 1.00 0.00 H new ATOM 0 HA ARG A 8 0.486 -14.117 -11.151 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.119 -12.551 -12.170 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.417 -13.337 -11.292 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.831 -15.524 -12.379 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.527 -14.744 -13.252 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.229 -13.151 -14.262 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.499 -14.067 -13.475 1.00 0.00 H new ATOM 0 HE ARG A 8 2.723 -15.760 -15.088 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.695 -16.644 -16.942 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.218 -15.986 -17.550 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.465 -13.577 -15.028 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.213 -14.263 -16.475 1.00 0.00 H new ATOM 121 N ALA A 9 2.735 -15.088 -8.993 1.00 0.00 N ATOM 122 CA ALA A 9 3.287 -16.226 -8.289 1.00 0.00 C ATOM 123 C ALA A 9 2.200 -17.050 -7.616 1.00 0.00 C ATOM 124 O ALA A 9 2.458 -18.164 -7.152 1.00 0.00 O ATOM 125 CB ALA A 9 4.266 -15.689 -7.237 1.00 0.00 C ATOM 0 H ALA A 9 3.063 -14.187 -8.646 1.00 0.00 H new ATOM 0 HA ALA A 9 3.792 -16.882 -8.998 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.702 -16.523 -6.686 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.058 -15.127 -7.731 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.734 -15.036 -6.545 1.00 0.00 H new ATOM 131 N ARG A 10 0.982 -16.502 -7.528 1.00 0.00 N ATOM 132 CA ARG A 10 -0.138 -17.167 -6.876 1.00 0.00 C ATOM 133 C ARG A 10 -1.103 -17.758 -7.897 1.00 0.00 C ATOM 134 O ARG A 10 -1.973 -18.557 -7.540 1.00 0.00 O ATOM 135 CB ARG A 10 -0.872 -16.126 -5.986 1.00 0.00 C ATOM 136 CG ARG A 10 -0.433 -16.266 -4.523 1.00 0.00 C ATOM 137 CD ARG A 10 -1.142 -15.216 -3.673 1.00 0.00 C ATOM 138 NE ARG A 10 -0.729 -15.349 -2.282 1.00 0.00 N ATOM 139 CZ ARG A 10 -1.330 -16.211 -1.466 1.00 0.00 C ATOM 140 NH1 ARG A 10 -0.938 -16.317 -0.225 1.00 0.00 N ATOM 141 NH2 ARG A 10 -2.306 -16.958 -1.907 1.00 0.00 N ATOM 0 H ARG A 10 0.751 -15.584 -7.909 1.00 0.00 H new ATOM 0 HA ARG A 10 0.237 -17.991 -6.269 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.657 -15.118 -6.342 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.950 -16.268 -6.064 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.669 -17.265 -4.156 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.647 -16.144 -4.444 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.904 -14.217 -4.039 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.222 -15.337 -3.755 1.00 0.00 H new ATOM 0 HE ARG A 10 0.034 -14.772 -1.928 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.171 -15.739 0.119 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.399 -16.978 0.401 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.608 -16.881 -2.878 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.766 -17.618 -1.280 1.00 0.00 H new ATOM 155 N MET A 11 -0.964 -17.360 -9.174 1.00 0.00 N ATOM 156 CA MET A 11 -1.847 -17.860 -10.235 1.00 0.00 C ATOM 157 C MET A 11 -1.041 -18.504 -11.351 1.00 0.00 C ATOM 158 O MET A 11 0.135 -18.189 -11.542 1.00 0.00 O ATOM 159 CB MET A 11 -2.726 -16.734 -10.773 1.00 0.00 C ATOM 160 CG MET A 11 -1.862 -15.540 -11.145 1.00 0.00 C ATOM 161 SD MET A 11 -2.860 -14.365 -12.089 1.00 0.00 S ATOM 162 CE MET A 11 -4.109 -14.049 -10.819 1.00 0.00 C ATOM 0 H MET A 11 -0.254 -16.700 -9.491 1.00 0.00 H new ATOM 0 HA MET A 11 -2.497 -18.625 -9.810 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.281 -17.079 -11.645 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.461 -16.443 -10.022 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.470 -15.064 -10.246 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.004 -15.865 -11.734 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.493 -13.035 -10.930 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.927 -14.761 -10.929 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.661 -14.161 -9.832 1.00 0.00 H new ATOM 172 N THR A 12 -1.685 -19.361 -12.114 1.00 0.00 N ATOM 173 CA THR A 12 -1.014 -19.983 -13.240 1.00 0.00 C ATOM 174 C THR A 12 -0.857 -18.967 -14.371 1.00 0.00 C ATOM 175 O THR A 12 -1.551 -17.949 -14.398 1.00 0.00 O ATOM 176 CB THR A 12 -1.819 -21.175 -13.731 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.184 -20.798 -13.850 1.00 0.00 O ATOM 178 CG2 THR A 12 -1.682 -22.319 -12.732 1.00 0.00 C ATOM 0 H THR A 12 -2.657 -19.641 -11.981 1.00 0.00 H new ATOM 0 HA THR A 12 -0.029 -20.325 -12.922 1.00 0.00 H new ATOM 0 HB THR A 12 -1.448 -21.500 -14.703 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.708 -21.563 -14.168 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.258 -23.177 -13.080 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.633 -22.599 -12.641 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.058 -22.000 -11.760 1.00 0.00 H new ATOM 186 N HIS A 13 0.049 -19.248 -15.306 1.00 0.00 N ATOM 187 CA HIS A 13 0.277 -18.346 -16.436 1.00 0.00 C ATOM 188 C HIS A 13 -0.966 -18.277 -17.311 1.00 0.00 C ATOM 189 O HIS A 13 -1.333 -17.199 -17.782 1.00 0.00 O ATOM 190 CB HIS A 13 1.476 -18.812 -17.264 1.00 0.00 C ATOM 191 CG HIS A 13 1.822 -17.783 -18.312 1.00 0.00 C ATOM 192 ND1 HIS A 13 2.713 -18.058 -19.338 1.00 0.00 N ATOM 193 CD2 HIS A 13 1.423 -16.479 -18.508 1.00 0.00 C ATOM 194 CE1 HIS A 13 2.824 -16.951 -20.094 1.00 0.00 C ATOM 195 NE2 HIS A 13 2.061 -15.959 -19.632 1.00 0.00 N ATOM 0 H HIS A 13 0.633 -20.085 -15.305 1.00 0.00 H new ATOM 0 HA HIS A 13 0.492 -17.351 -16.045 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.333 -18.979 -16.612 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.248 -19.765 -17.742 1.00 0.00 H new ATOM 0 HD1 HIS A 13 3.198 -18.942 -19.492 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.723 -15.942 -17.885 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.454 -16.875 -20.968 1.00 0.00 H new ATOM 203 N LYS A 14 -1.609 -19.406 -17.553 1.00 0.00 N ATOM 204 CA LYS A 14 -2.797 -19.413 -18.399 1.00 0.00 C ATOM 205 C LYS A 14 -3.875 -18.520 -17.789 1.00 0.00 C ATOM 206 O LYS A 14 -4.547 -17.771 -18.498 1.00 0.00 O ATOM 207 CB LYS A 14 -3.299 -20.847 -18.545 1.00 0.00 C ATOM 208 CG LYS A 14 -3.869 -21.310 -17.199 1.00 0.00 C ATOM 209 CD LYS A 14 -4.070 -22.827 -17.197 1.00 0.00 C ATOM 210 CE LYS A 14 -5.177 -23.204 -18.179 1.00 0.00 C ATOM 211 NZ LYS A 14 -5.599 -24.612 -17.931 1.00 0.00 N ATOM 0 H LYS A 14 -1.337 -20.317 -17.184 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.551 -19.022 -19.386 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.065 -20.902 -19.318 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.485 -21.502 -18.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.192 -21.026 -16.393 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.819 -20.811 -17.008 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.141 -23.326 -17.473 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.329 -23.167 -16.194 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.027 -22.532 -18.062 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.822 -23.094 -19.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.353 -24.871 -18.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.786 -25.247 -18.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.953 -24.702 -16.957 1.00 0.00 H new ATOM 225 N GLU A 15 -4.036 -18.598 -16.476 1.00 0.00 N ATOM 226 CA GLU A 15 -5.040 -17.784 -15.799 1.00 0.00 C ATOM 227 C GLU A 15 -4.677 -16.312 -15.864 1.00 0.00 C ATOM 228 O GLU A 15 -5.514 -15.465 -16.174 1.00 0.00 O ATOM 229 CB GLU A 15 -5.155 -18.216 -14.334 1.00 0.00 C ATOM 230 CG GLU A 15 -5.925 -19.530 -14.251 1.00 0.00 C ATOM 231 CD GLU A 15 -5.954 -20.031 -12.814 1.00 0.00 C ATOM 232 OE1 GLU A 15 -6.445 -21.126 -12.599 1.00 0.00 O ATOM 233 OE2 GLU A 15 -5.483 -19.312 -11.947 1.00 0.00 O ATOM 0 H GLU A 15 -3.494 -19.207 -15.864 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.995 -17.930 -16.303 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.162 -18.336 -13.900 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.665 -17.446 -13.755 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.943 -19.388 -14.615 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.458 -20.275 -14.895 1.00 0.00 H new ATOM 240 N PHE A 16 -3.421 -16.025 -15.569 1.00 0.00 N ATOM 241 CA PHE A 16 -2.949 -14.655 -15.595 1.00 0.00 C ATOM 242 C PHE A 16 -3.132 -14.034 -16.970 1.00 0.00 C ATOM 243 O PHE A 16 -3.638 -12.917 -17.082 1.00 0.00 O ATOM 244 CB PHE A 16 -1.456 -14.584 -15.233 1.00 0.00 C ATOM 245 CG PHE A 16 -0.969 -13.145 -15.339 1.00 0.00 C ATOM 246 CD1 PHE A 16 -0.844 -12.349 -14.190 1.00 0.00 C ATOM 247 CD2 PHE A 16 -0.643 -12.605 -16.596 1.00 0.00 C ATOM 248 CE1 PHE A 16 -0.396 -11.024 -14.297 1.00 0.00 C ATOM 249 CE2 PHE A 16 -0.196 -11.281 -16.698 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.073 -10.491 -15.550 1.00 0.00 C ATOM 0 H PHE A 16 -2.717 -16.716 -15.311 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.539 -14.104 -14.863 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.299 -14.957 -14.221 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.879 -15.223 -15.901 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.093 -12.757 -13.222 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.737 -13.212 -17.484 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.300 -10.414 -13.411 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.054 -10.870 -17.665 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.271 -9.470 -15.631 1.00 0.00 H new ATOM 260 N ASN A 17 -2.768 -14.757 -18.027 1.00 0.00 N ATOM 261 CA ASN A 17 -2.943 -14.264 -19.383 1.00 0.00 C ATOM 262 C ASN A 17 -4.423 -14.063 -19.698 1.00 0.00 C ATOM 263 O ASN A 17 -4.791 -13.088 -20.358 1.00 0.00 O ATOM 264 CB ASN A 17 -2.332 -15.248 -20.378 1.00 0.00 C ATOM 265 CG ASN A 17 -0.817 -15.142 -20.342 1.00 0.00 C ATOM 266 OD1 ASN A 17 -0.276 -14.153 -19.847 1.00 0.00 O ATOM 267 ND2 ASN A 17 -0.096 -16.107 -20.835 1.00 0.00 N ATOM 0 H ASN A 17 -2.350 -15.686 -17.966 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.436 -13.303 -19.468 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.640 -16.265 -20.134 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.697 -15.037 -21.383 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.922 -16.046 -20.812 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.549 -16.924 -21.244 1.00 0.00 H new ATOM 274 N TYR A 18 -5.280 -15.004 -19.278 1.00 0.00 N ATOM 275 CA TYR A 18 -6.709 -14.948 -19.569 1.00 0.00 C ATOM 276 C TYR A 18 -7.370 -13.721 -18.969 1.00 0.00 C ATOM 277 O TYR A 18 -8.021 -12.932 -19.651 1.00 0.00 O ATOM 278 CB TYR A 18 -7.394 -16.225 -19.051 1.00 0.00 C ATOM 279 CG TYR A 18 -8.896 -16.071 -19.145 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.588 -15.437 -18.109 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.593 -16.544 -20.264 1.00 0.00 C ATOM 282 CE1 TYR A 18 -10.973 -15.272 -18.185 1.00 0.00 C ATOM 283 CE2 TYR A 18 -10.983 -16.382 -20.339 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.671 -15.744 -19.300 1.00 0.00 C ATOM 285 OH TYR A 18 -13.039 -15.579 -19.374 1.00 0.00 O ATOM 0 H TYR A 18 -4.999 -15.818 -18.731 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.823 -14.879 -20.651 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.070 -17.086 -19.635 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.102 -16.413 -18.018 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -9.050 -15.073 -17.246 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -9.061 -17.032 -21.067 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.504 -14.780 -17.383 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.524 -16.749 -21.199 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.330 -14.945 -18.685 1.00 0.00 H new ATOM 295 N LYS A 19 -7.194 -13.601 -17.658 1.00 0.00 N ATOM 296 CA LYS A 19 -7.767 -12.517 -16.897 1.00 0.00 C ATOM 297 C LYS A 19 -7.198 -11.188 -17.371 1.00 0.00 C ATOM 298 O LYS A 19 -7.905 -10.184 -17.458 1.00 0.00 O ATOM 299 CB LYS A 19 -7.493 -12.724 -15.401 1.00 0.00 C ATOM 300 CG LYS A 19 -8.142 -14.040 -14.936 1.00 0.00 C ATOM 301 CD LYS A 19 -7.986 -14.184 -13.427 1.00 0.00 C ATOM 302 CE LYS A 19 -8.621 -15.493 -12.954 1.00 0.00 C ATOM 303 NZ LYS A 19 -8.447 -15.617 -11.477 1.00 0.00 N ATOM 0 H LYS A 19 -6.648 -14.258 -17.100 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.846 -12.503 -17.051 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.419 -12.752 -15.218 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.893 -11.887 -14.828 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.198 -14.051 -15.205 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.676 -14.885 -15.442 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.929 -14.166 -13.160 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.457 -13.340 -12.923 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.680 -15.511 -13.210 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.157 -16.340 -13.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.877 -16.506 -11.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.433 -15.618 -11.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.909 -14.814 -11.004 1.00 0.00 H new ATOM 317 N SER A 20 -5.901 -11.192 -17.663 1.00 0.00 N ATOM 318 CA SER A 20 -5.243 -9.977 -18.115 1.00 0.00 C ATOM 319 C SER A 20 -5.876 -9.433 -19.395 1.00 0.00 C ATOM 320 O SER A 20 -6.134 -8.239 -19.540 1.00 0.00 O ATOM 321 CB SER A 20 -3.743 -10.200 -18.303 1.00 0.00 C ATOM 322 OG SER A 20 -3.160 -10.525 -17.050 1.00 0.00 O ATOM 0 H SER A 20 -5.295 -12.010 -17.596 1.00 0.00 H new ATOM 0 HA SER A 20 -5.381 -9.227 -17.336 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.569 -11.004 -19.018 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.278 -9.303 -18.713 1.00 0.00 H new ATOM 0 HG SER A 20 -2.796 -11.434 -17.085 1.00 0.00 H new ATOM 328 N ASN A 21 -6.164 -10.372 -20.299 1.00 0.00 N ATOM 329 CA ASN A 21 -6.819 -10.053 -21.564 1.00 0.00 C ATOM 330 C ASN A 21 -8.212 -9.469 -21.316 1.00 0.00 C ATOM 331 O ASN A 21 -8.652 -8.568 -22.036 1.00 0.00 O ATOM 332 CB ASN A 21 -6.932 -11.303 -22.437 1.00 0.00 C ATOM 333 CG ASN A 21 -7.567 -10.935 -23.774 1.00 0.00 C ATOM 334 OD1 ASN A 21 -7.550 -9.769 -24.165 1.00 0.00 O ATOM 335 ND2 ASN A 21 -8.122 -11.861 -24.509 1.00 0.00 N ATOM 0 H ASN A 21 -5.952 -11.362 -20.175 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.212 -9.311 -22.083 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.945 -11.737 -22.598 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.534 -12.059 -21.932 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.541 -11.617 -25.406 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.137 -12.828 -24.186 1.00 0.00 H new ATOM 342 N VAL A 22 -8.904 -9.974 -20.293 1.00 0.00 N ATOM 343 CA VAL A 22 -10.240 -9.489 -19.952 1.00 0.00 C ATOM 344 C VAL A 22 -10.168 -8.030 -19.531 1.00 0.00 C ATOM 345 O VAL A 22 -10.955 -7.202 -19.989 1.00 0.00 O ATOM 346 CB VAL A 22 -10.829 -10.331 -18.822 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.180 -9.752 -18.400 1.00 0.00 C ATOM 348 CG2 VAL A 22 -11.031 -11.764 -19.322 1.00 0.00 C ATOM 0 H VAL A 22 -8.560 -10.719 -19.687 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.883 -9.575 -20.828 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.150 -10.325 -17.969 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.598 -10.355 -17.594 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.045 -8.727 -18.055 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.861 -9.761 -19.251 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.451 -12.373 -18.522 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.714 -11.760 -20.172 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.072 -12.181 -19.629 1.00 0.00 H new ATOM 358 N CYS A 23 -9.206 -7.720 -18.657 1.00 0.00 N ATOM 359 CA CYS A 23 -9.028 -6.354 -18.186 1.00 0.00 C ATOM 360 C CYS A 23 -8.562 -5.468 -19.328 1.00 0.00 C ATOM 361 O CYS A 23 -9.015 -4.324 -19.439 1.00 0.00 O ATOM 362 CB CYS A 23 -7.993 -6.284 -17.055 1.00 0.00 C ATOM 363 SG CYS A 23 -8.709 -6.884 -15.505 1.00 0.00 S ATOM 0 H CYS A 23 -8.547 -8.394 -18.267 1.00 0.00 H new ATOM 0 HA CYS A 23 -9.990 -6.008 -17.807 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.120 -6.882 -17.315 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.650 -5.257 -16.931 1.00 0.00 H new ATOM 368 N ASN A 24 -7.673 -5.936 -20.183 1.00 0.00 N ATOM 369 CA ASN A 24 -7.198 -5.126 -21.274 1.00 0.00 C ATOM 370 C ASN A 24 -8.330 -4.804 -22.229 1.00 0.00 C ATOM 371 O ASN A 24 -8.317 -3.750 -22.865 1.00 0.00 O ATOM 372 CB ASN A 24 -6.068 -5.834 -22.003 1.00 0.00 C ATOM 373 CG ASN A 24 -5.548 -4.969 -23.144 1.00 0.00 C ATOM 374 OD1 ASN A 24 -5.248 -3.789 -22.951 1.00 0.00 O ATOM 375 ND2 ASN A 24 -5.419 -5.495 -24.328 1.00 0.00 N ATOM 0 H ASN A 24 -7.269 -6.872 -20.139 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.815 -4.189 -20.870 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.259 -6.054 -21.307 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.420 -6.789 -22.393 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.068 -4.930 -25.102 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.669 -6.472 -24.482 1.00 0.00 H new ATOM 382 N GLY A 25 -9.336 -5.689 -22.351 1.00 0.00 N ATOM 383 CA GLY A 25 -10.441 -5.412 -23.254 1.00 0.00 C ATOM 384 C GLY A 25 -11.486 -4.549 -22.586 1.00 0.00 C ATOM 385 O GLY A 25 -12.572 -4.346 -23.137 1.00 0.00 O ATOM 0 H GLY A 25 -9.398 -6.574 -21.847 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.068 -4.911 -24.147 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.893 -6.349 -23.579 1.00 0.00 H new ATOM 389 N CYS A 26 -11.213 -4.106 -21.358 1.00 0.00 N ATOM 390 CA CYS A 26 -12.208 -3.354 -20.609 1.00 0.00 C ATOM 391 C CYS A 26 -12.265 -1.900 -21.011 1.00 0.00 C ATOM 392 O CYS A 26 -13.314 -1.273 -20.850 1.00 0.00 O ATOM 393 CB CYS A 26 -12.006 -3.438 -19.100 1.00 0.00 C ATOM 394 SG CYS A 26 -13.446 -2.622 -18.352 1.00 0.00 S ATOM 0 H CYS A 26 -10.328 -4.253 -20.873 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.155 -3.830 -20.863 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.933 -4.476 -18.774 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.081 -2.945 -18.803 1.00 0.00 H new ATOM 399 N GLY A 27 -11.210 -1.331 -21.579 1.00 0.00 N ATOM 400 CA GLY A 27 -11.250 0.058 -22.028 1.00 0.00 C ATOM 401 C GLY A 27 -10.181 0.911 -21.337 1.00 0.00 C ATOM 402 O GLY A 27 -8.998 0.586 -21.393 1.00 0.00 O ATOM 0 H GLY A 27 -10.321 -1.804 -21.740 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.103 0.095 -23.107 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.236 0.477 -21.826 1.00 0.00 H new ATOM 406 N ASP A 28 -10.598 1.994 -20.671 1.00 0.00 N ATOM 407 CA ASP A 28 -9.651 2.871 -19.958 1.00 0.00 C ATOM 408 C ASP A 28 -9.612 2.480 -18.478 1.00 0.00 C ATOM 409 O ASP A 28 -9.054 3.209 -17.651 1.00 0.00 O ATOM 410 CB ASP A 28 -10.095 4.319 -20.121 1.00 0.00 C ATOM 411 CG ASP A 28 -9.884 4.753 -21.567 1.00 0.00 C ATOM 412 OD1 ASP A 28 -9.156 4.069 -22.268 1.00 0.00 O ATOM 413 OD2 ASP A 28 -10.459 5.755 -21.955 1.00 0.00 O ATOM 0 H ASP A 28 -11.573 2.285 -20.608 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.649 2.760 -20.373 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.145 4.422 -19.848 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.527 4.963 -19.450 1.00 0.00 H new ATOM 418 N GLN A 29 -10.179 1.333 -18.144 1.00 0.00 N ATOM 419 CA GLN A 29 -10.170 0.871 -16.754 1.00 0.00 C ATOM 420 C GLN A 29 -9.098 -0.184 -16.573 1.00 0.00 C ATOM 421 O GLN A 29 -9.052 -0.866 -15.545 1.00 0.00 O ATOM 422 CB GLN A 29 -11.528 0.313 -16.346 1.00 0.00 C ATOM 423 CG GLN A 29 -12.622 1.335 -16.654 1.00 0.00 C ATOM 424 CD GLN A 29 -12.339 2.644 -15.918 1.00 0.00 C ATOM 425 OE1 GLN A 29 -12.087 2.636 -14.712 1.00 0.00 O ATOM 426 NE2 GLN A 29 -12.367 3.775 -16.570 1.00 0.00 N ATOM 0 H GLN A 29 -10.647 0.708 -18.801 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.953 1.725 -16.112 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.725 -0.616 -16.881 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.529 0.075 -15.282 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.670 1.515 -17.728 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.593 0.942 -16.353 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.575 3.783 -17.568 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -12.180 4.650 -16.081 1.00 0.00 H new ATOM 435 N VAL A 30 -8.254 -0.335 -17.590 1.00 0.00 N ATOM 436 CA VAL A 30 -7.211 -1.337 -17.540 1.00 0.00 C ATOM 437 C VAL A 30 -6.519 -1.351 -16.199 1.00 0.00 C ATOM 438 O VAL A 30 -6.343 -2.411 -15.603 1.00 0.00 O ATOM 439 CB VAL A 30 -6.153 -1.088 -18.619 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.286 -2.341 -18.806 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.840 -0.723 -19.926 1.00 0.00 C ATOM 0 H VAL A 30 -8.276 0.220 -18.446 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.698 -2.297 -17.710 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.509 -0.264 -18.311 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.537 -2.154 -19.575 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.789 -2.583 -17.867 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.916 -3.177 -19.109 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.088 -0.545 -20.695 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.490 -1.541 -20.236 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.435 0.179 -19.785 1.00 0.00 H new ATOM 451 N ALA A 31 -6.066 -0.187 -15.723 1.00 0.00 N ATOM 452 CA ALA A 31 -5.344 -0.134 -14.472 1.00 0.00 C ATOM 453 C ALA A 31 -6.225 -0.474 -13.277 1.00 0.00 C ATOM 454 O ALA A 31 -5.808 -1.180 -12.366 1.00 0.00 O ATOM 455 CB ALA A 31 -4.612 1.199 -14.279 1.00 0.00 C ATOM 0 H ALA A 31 -6.190 0.713 -16.186 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.580 -0.910 -14.529 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.085 1.190 -13.325 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.896 1.341 -15.088 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.334 2.015 -14.286 1.00 0.00 H new ATOM 461 N ALA A 32 -7.471 0.021 -13.287 1.00 0.00 N ATOM 462 CA ALA A 32 -8.419 -0.250 -12.208 1.00 0.00 C ATOM 463 C ALA A 32 -8.736 -1.741 -12.160 1.00 0.00 C ATOM 464 O ALA A 32 -8.845 -2.351 -11.098 1.00 0.00 O ATOM 465 CB ALA A 32 -9.719 0.507 -12.486 1.00 0.00 C ATOM 0 H ALA A 32 -7.841 0.611 -14.032 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.983 0.067 -11.261 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.433 0.311 -11.686 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.514 1.576 -12.535 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.138 0.174 -13.436 1.00 0.00 H new ATOM 471 N CYS A 33 -8.891 -2.277 -13.357 1.00 0.00 N ATOM 472 CA CYS A 33 -9.214 -3.677 -13.510 1.00 0.00 C ATOM 473 C CYS A 33 -8.053 -4.549 -13.061 1.00 0.00 C ATOM 474 O CYS A 33 -8.239 -5.635 -12.511 1.00 0.00 O ATOM 475 CB CYS A 33 -9.573 -3.980 -14.966 1.00 0.00 C ATOM 476 SG CYS A 33 -10.260 -5.651 -15.108 1.00 0.00 S ATOM 0 H CYS A 33 -8.798 -1.763 -14.233 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.075 -3.902 -12.881 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.296 -3.250 -15.329 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.686 -3.889 -15.593 1.00 0.00 H new ATOM 481 N GLU A 34 -6.836 -4.054 -13.309 1.00 0.00 N ATOM 482 CA GLU A 34 -5.614 -4.767 -12.954 1.00 0.00 C ATOM 483 C GLU A 34 -5.269 -4.587 -11.481 1.00 0.00 C ATOM 484 O GLU A 34 -4.393 -5.290 -10.952 1.00 0.00 O ATOM 485 CB GLU A 34 -4.453 -4.255 -13.819 1.00 0.00 C ATOM 486 CG GLU A 34 -4.503 -4.883 -15.211 1.00 0.00 C ATOM 487 CD GLU A 34 -3.424 -4.277 -16.095 1.00 0.00 C ATOM 488 OE1 GLU A 34 -2.645 -3.486 -15.591 1.00 0.00 O ATOM 489 OE2 GLU A 34 -3.391 -4.616 -17.268 1.00 0.00 O ATOM 0 H GLU A 34 -6.675 -3.153 -13.759 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.777 -5.829 -13.135 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.505 -3.169 -13.902 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.503 -4.493 -13.340 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.361 -5.961 -15.138 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.484 -4.720 -15.657 1.00 0.00 H new ATOM 496 N ALA A 35 -5.877 -3.598 -10.818 1.00 0.00 N ATOM 497 CA ALA A 35 -5.579 -3.249 -9.433 1.00 0.00 C ATOM 498 C ALA A 35 -5.554 -4.428 -8.497 1.00 0.00 C ATOM 499 O ALA A 35 -4.586 -4.632 -7.759 1.00 0.00 O ATOM 500 CB ALA A 35 -6.687 -2.334 -8.914 1.00 0.00 C ATOM 0 H ALA A 35 -6.599 -3.012 -11.237 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.590 -2.790 -9.446 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.480 -2.063 -7.879 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.729 -1.432 -9.524 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.644 -2.854 -8.969 1.00 0.00 H new ATOM 506 N GLU A 36 -6.653 -5.161 -8.489 1.00 0.00 N ATOM 507 CA GLU A 36 -6.777 -6.280 -7.575 1.00 0.00 C ATOM 508 C GLU A 36 -6.582 -7.608 -8.270 1.00 0.00 C ATOM 509 O GLU A 36 -7.297 -8.558 -8.001 1.00 0.00 O ATOM 510 CB GLU A 36 -8.133 -6.247 -6.865 1.00 0.00 C ATOM 511 CG GLU A 36 -8.196 -5.017 -5.949 1.00 0.00 C ATOM 512 CD GLU A 36 -9.564 -4.920 -5.280 1.00 0.00 C ATOM 513 OE1 GLU A 36 -9.798 -3.934 -4.598 1.00 0.00 O ATOM 514 OE2 GLU A 36 -10.355 -5.828 -5.447 1.00 0.00 O ATOM 0 H GLU A 36 -7.459 -5.005 -9.094 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.984 -6.179 -6.835 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.939 -6.211 -7.598 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.273 -7.157 -6.281 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.417 -5.081 -5.190 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.003 -4.114 -6.528 1.00 0.00 H new ATOM 521 N CYS A 37 -5.621 -7.674 -9.201 1.00 0.00 N ATOM 522 CA CYS A 37 -5.397 -8.913 -9.936 1.00 0.00 C ATOM 523 C CYS A 37 -6.701 -9.358 -10.587 1.00 0.00 C ATOM 524 O CYS A 37 -7.029 -10.548 -10.619 1.00 0.00 O ATOM 525 CB CYS A 37 -4.842 -10.007 -9.009 1.00 0.00 C ATOM 526 SG CYS A 37 -3.257 -10.593 -9.603 1.00 0.00 S ATOM 0 H CYS A 37 -5.004 -6.903 -9.454 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.655 -8.737 -10.714 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.735 -9.614 -7.998 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.546 -10.837 -8.956 1.00 0.00 H new ATOM 531 N PHE A 38 -7.429 -8.408 -11.160 1.00 0.00 N ATOM 532 CA PHE A 38 -8.660 -8.710 -11.854 1.00 0.00 C ATOM 533 C PHE A 38 -9.744 -9.124 -10.871 1.00 0.00 C ATOM 534 O PHE A 38 -10.833 -9.533 -11.280 1.00 0.00 O ATOM 535 CB PHE A 38 -8.419 -9.785 -12.951 1.00 0.00 C ATOM 536 CG PHE A 38 -6.933 -9.867 -13.299 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.215 -11.066 -13.114 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.272 -8.747 -13.796 1.00 0.00 C ATOM 539 CE1 PHE A 38 -4.850 -11.127 -13.430 1.00 0.00 C ATOM 540 CE2 PHE A 38 -4.909 -8.816 -14.109 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.201 -10.001 -13.929 1.00 0.00 C ATOM 0 H PHE A 38 -7.181 -7.419 -11.154 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.011 -7.809 -12.357 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.771 -10.756 -12.602 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -8.995 -9.539 -13.843 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.718 -11.940 -12.728 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.812 -7.823 -13.940 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.303 -12.047 -13.286 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.403 -7.943 -14.493 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.151 -10.047 -14.176 1.00 0.00 H new ATOM 551 N ARG A 39 -9.459 -8.995 -9.567 1.00 0.00 N ATOM 552 CA ARG A 39 -10.420 -9.321 -8.517 1.00 0.00 C ATOM 553 C ARG A 39 -11.113 -8.027 -8.079 1.00 0.00 C ATOM 554 O ARG A 39 -10.799 -7.443 -7.047 1.00 0.00 O ATOM 555 CB ARG A 39 -9.709 -9.983 -7.328 1.00 0.00 C ATOM 556 CG ARG A 39 -8.786 -11.109 -7.824 1.00 0.00 C ATOM 557 CD ARG A 39 -7.992 -11.675 -6.644 1.00 0.00 C ATOM 558 NE ARG A 39 -8.895 -12.329 -5.705 1.00 0.00 N ATOM 559 CZ ARG A 39 -9.268 -13.593 -5.876 1.00 0.00 C ATOM 560 NH1 ARG A 39 -10.084 -14.152 -5.027 1.00 0.00 N ATOM 561 NH2 ARG A 39 -8.821 -14.272 -6.898 1.00 0.00 N ATOM 0 H ARG A 39 -8.560 -8.663 -9.218 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.160 -10.026 -8.895 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.128 -9.240 -6.782 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.445 -10.386 -6.632 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.376 -11.898 -8.291 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.105 -10.727 -8.585 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.249 -12.387 -7.003 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.450 -10.874 -6.142 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.247 -11.807 -4.902 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.436 -13.619 -4.232 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.370 -15.122 -5.158 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -8.186 -13.832 -7.564 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.107 -15.242 -7.030 1.00 0.00 H new ATOM 575 N ASN A 40 -12.058 -7.596 -8.901 1.00 0.00 N ATOM 576 CA ASN A 40 -12.782 -6.367 -8.611 1.00 0.00 C ATOM 577 C ASN A 40 -14.078 -6.334 -9.394 1.00 0.00 C ATOM 578 O ASN A 40 -14.314 -7.164 -10.273 1.00 0.00 O ATOM 579 CB ASN A 40 -11.880 -5.180 -8.952 1.00 0.00 C ATOM 580 CG ASN A 40 -11.357 -5.297 -10.378 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.075 -5.722 -11.278 1.00 0.00 O ATOM 582 ND2 ASN A 40 -10.130 -4.936 -10.630 1.00 0.00 N ATOM 0 H ASN A 40 -12.338 -8.069 -9.760 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.043 -6.315 -7.554 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.436 -4.249 -8.838 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.044 -5.139 -8.254 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -9.762 -5.006 -11.579 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -9.538 -4.583 -9.878 1.00 0.00 H new ATOM 589 N ASP A 41 -14.944 -5.381 -9.050 1.00 0.00 N ATOM 590 CA ASP A 41 -16.234 -5.291 -9.714 1.00 0.00 C ATOM 591 C ASP A 41 -16.030 -4.857 -11.151 1.00 0.00 C ATOM 592 O ASP A 41 -16.781 -5.291 -12.027 1.00 0.00 O ATOM 593 CB ASP A 41 -17.149 -4.307 -8.971 1.00 0.00 C ATOM 594 CG ASP A 41 -18.446 -4.064 -9.737 1.00 0.00 C ATOM 595 OD1 ASP A 41 -18.739 -4.834 -10.636 1.00 0.00 O ATOM 596 OD2 ASP A 41 -19.128 -3.108 -9.408 1.00 0.00 O ATOM 0 H ASP A 41 -14.777 -4.677 -8.331 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.716 -6.269 -9.705 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -17.378 -4.699 -7.980 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -16.627 -3.361 -8.827 1.00 0.00 H new ATOM 601 N VAL A 42 -15.025 -4.034 -11.447 1.00 0.00 N ATOM 602 CA VAL A 42 -14.782 -3.619 -12.810 1.00 0.00 C ATOM 603 C VAL A 42 -14.476 -4.836 -13.670 1.00 0.00 C ATOM 604 O VAL A 42 -15.029 -4.996 -14.756 1.00 0.00 O ATOM 605 CB VAL A 42 -13.628 -2.611 -12.870 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.128 -2.462 -14.303 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.090 -1.249 -12.361 1.00 0.00 C ATOM 0 H VAL A 42 -14.376 -3.649 -10.761 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.676 -3.130 -13.196 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.819 -2.981 -12.240 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.309 -1.743 -14.330 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.776 -3.427 -14.668 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -13.941 -2.109 -14.937 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.261 -0.542 -12.409 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.911 -0.888 -12.981 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.428 -1.342 -11.329 1.00 0.00 H new ATOM 617 N TYR A 43 -13.632 -5.722 -13.162 1.00 0.00 N ATOM 618 CA TYR A 43 -13.296 -6.938 -13.867 1.00 0.00 C ATOM 619 C TYR A 43 -14.569 -7.688 -14.180 1.00 0.00 C ATOM 620 O TYR A 43 -14.770 -8.129 -15.307 1.00 0.00 O ATOM 621 CB TYR A 43 -12.384 -7.816 -12.989 1.00 0.00 C ATOM 622 CG TYR A 43 -12.327 -9.231 -13.534 1.00 0.00 C ATOM 623 CD1 TYR A 43 -11.461 -9.551 -14.586 1.00 0.00 C ATOM 624 CD2 TYR A 43 -13.151 -10.220 -12.981 1.00 0.00 C ATOM 625 CE1 TYR A 43 -11.425 -10.861 -15.085 1.00 0.00 C ATOM 626 CE2 TYR A 43 -13.113 -11.526 -13.480 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.251 -11.846 -14.532 1.00 0.00 C ATOM 628 OH TYR A 43 -12.217 -13.133 -15.031 1.00 0.00 O ATOM 0 H TYR A 43 -13.168 -5.616 -12.260 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.771 -6.694 -14.790 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.381 -7.391 -12.957 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.757 -7.829 -11.965 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -10.822 -8.791 -15.012 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -13.817 -9.973 -12.167 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -10.759 -11.110 -15.898 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -13.749 -12.287 -13.052 1.00 0.00 H new ATOM 0 HH TYR A 43 -12.850 -13.693 -14.535 1.00 0.00 H new ATOM 638 N THR A 44 -15.423 -7.862 -13.189 1.00 0.00 N ATOM 639 CA THR A 44 -16.646 -8.602 -13.424 1.00 0.00 C ATOM 640 C THR A 44 -17.490 -7.955 -14.535 1.00 0.00 C ATOM 641 O THR A 44 -17.886 -8.620 -15.484 1.00 0.00 O ATOM 642 CB THR A 44 -17.446 -8.745 -12.126 1.00 0.00 C ATOM 643 OG1 THR A 44 -16.718 -9.563 -11.214 1.00 0.00 O ATOM 644 CG2 THR A 44 -18.795 -9.393 -12.430 1.00 0.00 C ATOM 0 H THR A 44 -15.298 -7.512 -12.239 1.00 0.00 H new ATOM 0 HA THR A 44 -16.376 -9.601 -13.767 1.00 0.00 H new ATOM 0 HB THR A 44 -17.609 -7.762 -11.684 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.226 -9.656 -10.381 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.366 -9.496 -11.507 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.349 -8.769 -13.131 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.635 -10.378 -12.869 1.00 0.00 H new ATOM 652 N ALA A 45 -17.723 -6.638 -14.402 1.00 0.00 N ATOM 653 CA ALA A 45 -18.485 -5.787 -15.326 1.00 0.00 C ATOM 654 C ALA A 45 -17.891 -5.852 -16.731 1.00 0.00 C ATOM 655 O ALA A 45 -18.601 -5.933 -17.740 1.00 0.00 O ATOM 656 CB ALA A 45 -18.362 -4.392 -14.707 1.00 0.00 C ATOM 0 H ALA A 45 -17.365 -6.113 -13.604 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.525 -6.091 -15.445 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.900 -3.672 -15.323 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.787 -4.400 -13.703 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.311 -4.109 -14.653 1.00 0.00 H new ATOM 662 N CYS A 46 -16.573 -5.838 -16.785 1.00 0.00 N ATOM 663 CA CYS A 46 -15.907 -5.943 -18.064 1.00 0.00 C ATOM 664 C CYS A 46 -16.075 -7.375 -18.599 1.00 0.00 C ATOM 665 O CYS A 46 -16.302 -7.584 -19.793 1.00 0.00 O ATOM 666 CB CYS A 46 -14.428 -5.526 -17.930 1.00 0.00 C ATOM 667 SG CYS A 46 -14.354 -3.920 -17.098 1.00 0.00 S ATOM 0 H CYS A 46 -15.956 -5.757 -15.977 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.357 -5.262 -18.786 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.874 -6.273 -17.361 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.962 -5.465 -18.913 1.00 0.00 H new ATOM 672 N HIS A 47 -15.970 -8.364 -17.705 1.00 0.00 N ATOM 673 CA HIS A 47 -16.096 -9.762 -18.115 1.00 0.00 C ATOM 674 C HIS A 47 -17.501 -10.084 -18.622 1.00 0.00 C ATOM 675 O HIS A 47 -17.650 -10.771 -19.635 1.00 0.00 O ATOM 676 CB HIS A 47 -15.761 -10.674 -16.938 1.00 0.00 C ATOM 677 CG HIS A 47 -15.688 -12.095 -17.405 1.00 0.00 C ATOM 678 ND1 HIS A 47 -16.820 -12.837 -17.703 1.00 0.00 N ATOM 679 CD2 HIS A 47 -14.622 -12.926 -17.626 1.00 0.00 C ATOM 680 CE1 HIS A 47 -16.409 -14.061 -18.085 1.00 0.00 C ATOM 681 NE2 HIS A 47 -15.079 -14.168 -18.057 1.00 0.00 N ATOM 0 H HIS A 47 -15.801 -8.224 -16.709 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.397 -9.930 -18.934 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.810 -10.377 -16.495 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.519 -10.575 -16.161 1.00 0.00 H new ATOM 0 HD1 HIS A 47 -17.786 -12.515 -17.644 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -13.585 -12.658 -17.487 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -17.075 -14.859 -18.378 1.00 0.00 H new ATOM 689 N GLU A 48 -18.521 -9.604 -17.923 1.00 0.00 N ATOM 690 CA GLU A 48 -19.903 -9.855 -18.310 1.00 0.00 C ATOM 691 C GLU A 48 -20.262 -9.132 -19.597 1.00 0.00 C ATOM 692 O GLU A 48 -21.143 -9.556 -20.345 1.00 0.00 O ATOM 693 CB GLU A 48 -20.892 -9.469 -17.177 1.00 0.00 C ATOM 694 CG GLU A 48 -20.405 -8.240 -16.382 1.00 0.00 C ATOM 695 CD GLU A 48 -21.506 -7.168 -16.313 1.00 0.00 C ATOM 696 OE1 GLU A 48 -21.641 -6.420 -17.269 1.00 0.00 O ATOM 697 OE2 GLU A 48 -22.177 -7.101 -15.298 1.00 0.00 O ATOM 0 H GLU A 48 -18.417 -9.037 -17.082 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.993 -10.927 -18.487 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -21.872 -9.259 -17.606 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.016 -10.314 -16.500 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -20.120 -8.542 -15.374 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -19.515 -7.825 -16.854 1.00 0.00 H new ATOM 704 N ALA A 49 -19.580 -8.009 -19.834 1.00 0.00 N ATOM 705 CA ALA A 49 -19.836 -7.182 -21.001 1.00 0.00 C ATOM 706 C ALA A 49 -19.241 -7.813 -22.237 1.00 0.00 C ATOM 707 O ALA A 49 -19.710 -7.578 -23.349 1.00 0.00 O ATOM 708 CB ALA A 49 -19.239 -5.782 -20.794 1.00 0.00 C ATOM 0 H ALA A 49 -18.843 -7.655 -19.225 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.914 -7.097 -21.135 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.436 -5.169 -21.674 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.694 -5.318 -19.919 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -18.163 -5.864 -20.642 1.00 0.00 H new ATOM 714 N GLN A 50 -18.213 -8.644 -22.046 1.00 0.00 N ATOM 715 CA GLN A 50 -17.581 -9.320 -23.177 1.00 0.00 C ATOM 716 C GLN A 50 -18.252 -10.674 -23.389 1.00 0.00 C ATOM 717 O GLN A 50 -18.439 -11.450 -22.451 1.00 0.00 O ATOM 718 CB GLN A 50 -16.079 -9.476 -22.922 1.00 0.00 C ATOM 719 CG GLN A 50 -15.426 -8.097 -22.860 1.00 0.00 C ATOM 720 CD GLN A 50 -15.473 -7.447 -24.234 1.00 0.00 C ATOM 721 OE1 GLN A 50 -15.104 -8.071 -25.227 1.00 0.00 O ATOM 722 NE2 GLN A 50 -15.907 -6.225 -24.350 1.00 0.00 N ATOM 0 H GLN A 50 -17.808 -8.861 -21.135 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.704 -8.725 -24.082 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.912 -10.011 -21.987 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.625 -10.070 -23.715 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.943 -7.471 -22.133 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -14.393 -8.188 -22.525 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -16.212 -5.711 -23.523 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -15.942 -5.781 -25.268 1.00 0.00 H new ATOM 731 N LYS A 51 -18.593 -10.949 -24.645 1.00 0.00 N ATOM 732 CA LYS A 51 -19.221 -12.212 -25.012 1.00 0.00 C ATOM 733 C LYS A 51 -18.178 -13.324 -25.028 1.00 0.00 C ATOM 734 O LYS A 51 -18.312 -14.246 -24.245 1.00 0.00 O ATOM 735 CB LYS A 51 -19.856 -12.100 -26.401 1.00 0.00 C ATOM 736 CG LYS A 51 -21.039 -11.136 -26.347 1.00 0.00 C ATOM 737 CD LYS A 51 -21.643 -10.986 -27.745 1.00 0.00 C ATOM 738 CE LYS A 51 -22.791 -9.976 -27.695 1.00 0.00 C ATOM 739 NZ LYS A 51 -23.902 -10.532 -26.872 1.00 0.00 N ATOM 0 H LYS A 51 -18.444 -10.311 -25.427 1.00 0.00 H new ATOM 0 HA LYS A 51 -19.993 -12.444 -24.278 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -19.119 -11.747 -27.122 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -20.188 -13.081 -26.740 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -21.792 -11.507 -25.652 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -20.713 -10.165 -25.975 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -20.881 -10.653 -28.449 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -22.007 -11.950 -28.102 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -22.444 -9.035 -27.269 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -23.144 -9.759 -28.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -24.776 -10.001 -27.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -24.045 -11.533 -27.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -23.662 -10.450 -25.863 1.00 0.00 H new