USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 283 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 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 150:sc= -1.03! USER MOD Single : A 19 MET CE :methyl 141:sc= -6.15! (180deg=-9.21!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 61:sc= -0.244 USER MOD Single : A 35 ASN : amide:sc= -0.431 X(o=-0.43,f=-0.031) USER MOD Single : A 36 GLN : amide:sc= -0.0116 X(o=-0.012,f=-0.44) USER MOD Single : A 42 MET CE :methyl -146:sc= -0.134 (180deg=-0.862) USER MOD Single : A 46 MET CE :methyl -168:sc= 0 (180deg=-0.0224) USER MOD ----------------------------------------------------------------- ATOM 91 N LEU A 10 19.684 -3.945 0.291 1.00 0.00 N ATOM 92 CA LEU A 10 19.236 -4.052 1.669 1.00 0.00 C ATOM 93 C LEU A 10 18.372 -5.305 1.824 1.00 0.00 C ATOM 94 O LEU A 10 18.744 -6.236 2.536 1.00 0.00 O ATOM 95 CB LEU A 10 18.537 -2.764 2.106 1.00 0.00 C ATOM 96 CG LEU A 10 19.444 -1.554 2.339 1.00 0.00 C ATOM 97 CD1 LEU A 10 19.875 -0.928 1.011 1.00 0.00 C ATOM 98 CD2 LEU A 10 18.772 -0.534 3.261 1.00 0.00 C ATOM 0 HA LEU A 10 20.088 -4.168 2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 10 17.799 -2.499 1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.990 -2.966 3.027 1.00 0.00 H new ATOM 0 HG LEU A 10 20.348 -1.897 2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 10 20.519 -0.070 1.205 1.00 0.00 H new ATOM 0 HD12 LEU A 10 20.420 -1.665 0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 10 18.993 -0.602 0.459 1.00 0.00 H new ATOM 0 HD21 LEU A 10 19.438 0.316 3.410 1.00 0.00 H new ATOM 0 HD22 LEU A 10 17.842 -0.191 2.808 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.557 -0.999 4.223 1.00 0.00 H new ATOM 110 N THR A 11 17.234 -5.287 1.145 1.00 0.00 N ATOM 111 CA THR A 11 16.313 -6.410 1.199 1.00 0.00 C ATOM 112 C THR A 11 15.418 -6.425 -0.041 1.00 0.00 C ATOM 113 O THR A 11 15.386 -5.458 -0.800 1.00 0.00 O ATOM 114 CB THR A 11 15.532 -6.319 2.511 1.00 0.00 C ATOM 115 OG1 THR A 11 15.015 -4.991 2.516 1.00 0.00 O ATOM 116 CG2 THR A 11 16.443 -6.369 3.740 1.00 0.00 C ATOM 0 H THR A 11 16.929 -4.513 0.555 1.00 0.00 H new ATOM 0 HA THR A 11 16.847 -7.360 1.188 1.00 0.00 H new ATOM 0 HB THR A 11 14.810 -7.134 2.561 1.00 0.00 H new ATOM 0 HG1 THR A 11 14.493 -4.846 3.333 1.00 0.00 H new ATOM 0 HG21 THR A 11 15.838 -6.301 4.644 1.00 0.00 H new ATOM 0 HG22 THR A 11 16.997 -7.308 3.744 1.00 0.00 H new ATOM 0 HG23 THR A 11 17.143 -5.534 3.708 1.00 0.00 H new ATOM 124 N ALA A 12 14.711 -7.533 -0.209 1.00 0.00 N ATOM 125 CA ALA A 12 13.818 -7.687 -1.344 1.00 0.00 C ATOM 126 C ALA A 12 12.864 -6.492 -1.402 1.00 0.00 C ATOM 127 O ALA A 12 12.524 -6.016 -2.484 1.00 0.00 O ATOM 128 CB ALA A 12 13.076 -9.021 -1.233 1.00 0.00 C ATOM 0 H ALA A 12 14.739 -8.333 0.423 1.00 0.00 H new ATOM 0 HA ALA A 12 14.382 -7.705 -2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 12 12.406 -9.137 -2.085 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.797 -9.839 -1.225 1.00 0.00 H new ATOM 0 HB3 ALA A 12 12.496 -9.039 -0.310 1.00 0.00 H new ATOM 134 N LEU A 13 12.458 -6.042 -0.224 1.00 0.00 N ATOM 135 CA LEU A 13 11.550 -4.912 -0.127 1.00 0.00 C ATOM 136 C LEU A 13 12.284 -3.636 -0.546 1.00 0.00 C ATOM 137 O LEU A 13 11.972 -3.048 -1.580 1.00 0.00 O ATOM 138 CB LEU A 13 10.937 -4.836 1.273 1.00 0.00 C ATOM 139 CG LEU A 13 9.412 -4.726 1.331 1.00 0.00 C ATOM 140 CD1 LEU A 13 8.897 -3.704 0.316 1.00 0.00 C ATOM 141 CD2 LEU A 13 8.755 -6.095 1.149 1.00 0.00 C ATOM 0 H LEU A 13 12.741 -6.440 0.672 1.00 0.00 H new ATOM 0 HA LEU A 13 10.711 -5.038 -0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.239 -5.723 1.829 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.364 -3.976 1.789 1.00 0.00 H new ATOM 0 HG LEU A 13 9.134 -4.365 2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.810 -3.645 0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.326 -2.726 0.534 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.187 -4.011 -0.689 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.671 -5.987 1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.038 -6.509 0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.087 -6.766 1.941 1.00 0.00 H new ATOM 153 N GLU A 14 13.245 -3.246 0.278 1.00 0.00 N ATOM 154 CA GLU A 14 14.026 -2.051 0.006 1.00 0.00 C ATOM 155 C GLU A 14 14.402 -1.989 -1.476 1.00 0.00 C ATOM 156 O GLU A 14 14.157 -0.984 -2.141 1.00 0.00 O ATOM 157 CB GLU A 14 15.273 -1.997 0.891 1.00 0.00 C ATOM 158 CG GLU A 14 14.892 -1.871 2.367 1.00 0.00 C ATOM 159 CD GLU A 14 14.548 -0.423 2.723 1.00 0.00 C ATOM 160 OE1 GLU A 14 13.364 -0.062 2.549 1.00 0.00 O ATOM 161 OE2 GLU A 14 15.477 0.290 3.160 1.00 0.00 O ATOM 0 H GLU A 14 13.501 -3.737 1.135 1.00 0.00 H new ATOM 0 HA GLU A 14 13.415 -1.180 0.243 1.00 0.00 H new ATOM 0 HB2 GLU A 14 15.869 -2.897 0.741 1.00 0.00 H new ATOM 0 HB3 GLU A 14 15.895 -1.151 0.599 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.039 -2.515 2.582 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.717 -2.216 2.990 1.00 0.00 H new ATOM 168 N SER A 15 14.990 -3.077 -1.950 1.00 0.00 N ATOM 169 CA SER A 15 15.402 -3.159 -3.341 1.00 0.00 C ATOM 170 C SER A 15 14.301 -2.606 -4.247 1.00 0.00 C ATOM 171 O SER A 15 14.565 -1.776 -5.116 1.00 0.00 O ATOM 172 CB SER A 15 15.737 -4.600 -3.733 1.00 0.00 C ATOM 173 OG SER A 15 16.719 -4.659 -4.764 1.00 0.00 O ATOM 0 H SER A 15 15.191 -3.909 -1.396 1.00 0.00 H new ATOM 0 HA SER A 15 16.303 -2.558 -3.466 1.00 0.00 H new ATOM 0 HB2 SER A 15 16.098 -5.139 -2.857 1.00 0.00 H new ATOM 0 HB3 SER A 15 14.830 -5.105 -4.067 1.00 0.00 H new ATOM 0 HG SER A 15 17.246 -5.480 -4.668 1.00 0.00 H new ATOM 179 N LEU A 16 13.089 -3.087 -4.013 1.00 0.00 N ATOM 180 CA LEU A 16 11.946 -2.651 -4.797 1.00 0.00 C ATOM 181 C LEU A 16 11.781 -1.136 -4.651 1.00 0.00 C ATOM 182 O LEU A 16 11.648 -0.425 -5.645 1.00 0.00 O ATOM 183 CB LEU A 16 10.696 -3.445 -4.411 1.00 0.00 C ATOM 184 CG LEU A 16 10.598 -4.860 -4.984 1.00 0.00 C ATOM 185 CD1 LEU A 16 9.207 -5.452 -4.747 1.00 0.00 C ATOM 186 CD2 LEU A 16 10.984 -4.880 -6.464 1.00 0.00 C ATOM 0 H LEU A 16 12.874 -3.775 -3.291 1.00 0.00 H new ATOM 0 HA LEU A 16 12.111 -2.855 -5.855 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.653 -3.511 -3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.819 -2.883 -4.732 1.00 0.00 H new ATOM 0 HG LEU A 16 11.312 -5.492 -4.456 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.164 -6.458 -5.164 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.007 -5.494 -3.676 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.458 -4.826 -5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.906 -5.898 -6.847 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.313 -4.229 -7.024 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.009 -4.528 -6.577 1.00 0.00 H new ATOM 198 N ILE A 17 11.795 -0.689 -3.404 1.00 0.00 N ATOM 199 CA ILE A 17 11.649 0.727 -3.116 1.00 0.00 C ATOM 200 C ILE A 17 12.644 1.522 -3.964 1.00 0.00 C ATOM 201 O ILE A 17 12.354 2.641 -4.382 1.00 0.00 O ATOM 202 CB ILE A 17 11.779 0.984 -1.613 1.00 0.00 C ATOM 203 CG1 ILE A 17 10.653 0.296 -0.839 1.00 0.00 C ATOM 204 CG2 ILE A 17 11.844 2.484 -1.317 1.00 0.00 C ATOM 205 CD1 ILE A 17 10.949 0.280 0.662 1.00 0.00 C ATOM 0 H ILE A 17 11.905 -1.283 -2.582 1.00 0.00 H new ATOM 0 HA ILE A 17 10.651 1.070 -3.390 1.00 0.00 H new ATOM 0 HB ILE A 17 12.718 0.547 -1.272 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.712 0.814 -1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.530 -0.725 -1.200 1.00 0.00 H new ATOM 0 HG21 ILE A 17 11.936 2.639 -0.242 1.00 0.00 H new ATOM 0 HG22 ILE A 17 12.708 2.917 -1.822 1.00 0.00 H new ATOM 0 HG23 ILE A 17 10.935 2.966 -1.676 1.00 0.00 H new ATOM 0 HD11 ILE A 17 10.133 -0.215 1.189 1.00 0.00 H new ATOM 0 HD12 ILE A 17 11.878 -0.260 0.844 1.00 0.00 H new ATOM 0 HD13 ILE A 17 11.047 1.303 1.024 1.00 0.00 H new ATOM 217 N GLU A 18 13.797 0.911 -4.193 1.00 0.00 N ATOM 218 CA GLU A 18 14.837 1.547 -4.984 1.00 0.00 C ATOM 219 C GLU A 18 14.330 1.826 -6.400 1.00 0.00 C ATOM 220 O GLU A 18 14.939 2.598 -7.140 1.00 0.00 O ATOM 221 CB GLU A 18 16.104 0.690 -5.014 1.00 0.00 C ATOM 222 CG GLU A 18 17.305 1.468 -4.471 1.00 0.00 C ATOM 223 CD GLU A 18 18.205 1.951 -5.610 1.00 0.00 C ATOM 224 OE1 GLU A 18 19.113 1.178 -5.983 1.00 0.00 O ATOM 225 OE2 GLU A 18 17.965 3.084 -6.082 1.00 0.00 O ATOM 0 H GLU A 18 14.034 -0.018 -3.845 1.00 0.00 H new ATOM 0 HA GLU A 18 15.092 2.498 -4.516 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.952 -0.212 -4.421 1.00 0.00 H new ATOM 0 HB3 GLU A 18 16.306 0.369 -6.036 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.957 2.322 -3.890 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.878 0.834 -3.794 1.00 0.00 H new ATOM 232 N MET A 19 13.222 1.183 -6.735 1.00 0.00 N ATOM 233 CA MET A 19 12.626 1.353 -8.050 1.00 0.00 C ATOM 234 C MET A 19 11.577 2.466 -8.037 1.00 0.00 C ATOM 235 O MET A 19 10.837 2.637 -9.005 1.00 0.00 O ATOM 236 CB MET A 19 11.973 0.040 -8.488 1.00 0.00 C ATOM 237 CG MET A 19 13.004 -1.088 -8.561 1.00 0.00 C ATOM 238 SD MET A 19 12.338 -2.466 -9.479 1.00 0.00 S ATOM 239 CE MET A 19 13.050 -3.822 -8.563 1.00 0.00 C ATOM 0 H MET A 19 12.721 0.543 -6.119 1.00 0.00 H new ATOM 0 HA MET A 19 13.413 1.630 -8.752 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.183 -0.229 -7.787 1.00 0.00 H new ATOM 0 HB3 MET A 19 11.503 0.171 -9.462 1.00 0.00 H new ATOM 0 HG2 MET A 19 13.915 -0.728 -9.039 1.00 0.00 H new ATOM 0 HG3 MET A 19 13.277 -1.408 -7.555 1.00 0.00 H new ATOM 0 HE1 MET A 19 12.320 -4.626 -8.477 1.00 0.00 H new ATOM 0 HE2 MET A 19 13.934 -4.189 -9.084 1.00 0.00 H new ATOM 0 HE3 MET A 19 13.332 -3.480 -7.567 1.00 0.00 H new ATOM 249 N GLY A 20 11.547 3.194 -6.931 1.00 0.00 N ATOM 250 CA GLY A 20 10.600 4.286 -6.779 1.00 0.00 C ATOM 251 C GLY A 20 9.185 3.756 -6.540 1.00 0.00 C ATOM 252 O GLY A 20 8.205 4.446 -6.817 1.00 0.00 O ATOM 0 H GLY A 20 12.163 3.049 -6.131 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.901 4.919 -5.944 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.612 4.910 -7.673 1.00 0.00 H new ATOM 256 N PHE A 21 9.123 2.535 -6.028 1.00 0.00 N ATOM 257 CA PHE A 21 7.844 1.905 -5.749 1.00 0.00 C ATOM 258 C PHE A 21 7.403 2.174 -4.309 1.00 0.00 C ATOM 259 O PHE A 21 8.238 2.365 -3.426 1.00 0.00 O ATOM 260 CB PHE A 21 8.037 0.399 -5.938 1.00 0.00 C ATOM 261 CG PHE A 21 7.890 -0.070 -7.387 1.00 0.00 C ATOM 262 CD1 PHE A 21 6.875 0.407 -8.157 1.00 0.00 C ATOM 263 CD2 PHE A 21 8.774 -0.964 -7.906 1.00 0.00 C ATOM 264 CE1 PHE A 21 6.739 -0.028 -9.502 1.00 0.00 C ATOM 265 CE2 PHE A 21 8.637 -1.400 -9.250 1.00 0.00 C ATOM 266 CZ PHE A 21 7.623 -0.922 -10.020 1.00 0.00 C ATOM 0 H PHE A 21 9.938 1.966 -5.799 1.00 0.00 H new ATOM 0 HA PHE A 21 7.079 2.304 -6.415 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.027 0.122 -5.576 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.312 -0.130 -5.320 1.00 0.00 H new ATOM 0 HD1 PHE A 21 6.173 1.117 -7.745 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.580 -1.342 -7.295 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.934 0.351 -10.113 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.338 -2.111 -9.661 1.00 0.00 H new ATOM 0 HZ PHE A 21 7.520 -1.252 -11.043 1.00 0.00 H new ATOM 276 N PRO A 22 6.058 2.179 -4.111 1.00 0.00 N ATOM 277 CA PRO A 22 5.496 2.421 -2.793 1.00 0.00 C ATOM 278 C PRO A 22 5.658 1.193 -1.894 1.00 0.00 C ATOM 279 O PRO A 22 5.439 0.065 -2.333 1.00 0.00 O ATOM 280 CB PRO A 22 4.042 2.784 -3.046 1.00 0.00 C ATOM 281 CG PRO A 22 3.724 2.282 -4.445 1.00 0.00 C ATOM 282 CD PRO A 22 5.039 1.956 -5.133 1.00 0.00 C ATOM 0 HA PRO A 22 6.006 3.223 -2.259 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.389 2.320 -2.307 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.890 3.861 -2.974 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.088 1.398 -4.398 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.176 3.039 -5.007 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.055 0.926 -5.489 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.201 2.596 -6.000 1.00 0.00 H new ATOM 290 N ARG A 23 6.040 1.455 -0.653 1.00 0.00 N ATOM 291 CA ARG A 23 6.234 0.386 0.311 1.00 0.00 C ATOM 292 C ARG A 23 4.999 -0.516 0.359 1.00 0.00 C ATOM 293 O ARG A 23 5.091 -1.715 0.099 1.00 0.00 O ATOM 294 CB ARG A 23 6.501 0.947 1.710 1.00 0.00 C ATOM 295 CG ARG A 23 7.144 -0.110 2.611 1.00 0.00 C ATOM 296 CD ARG A 23 8.124 0.532 3.595 1.00 0.00 C ATOM 297 NE ARG A 23 8.546 -0.461 4.608 1.00 0.00 N ATOM 298 CZ ARG A 23 9.516 -0.249 5.508 1.00 0.00 C ATOM 299 NH1 ARG A 23 10.169 0.921 5.527 1.00 0.00 N ATOM 300 NH2 ARG A 23 9.832 -1.207 6.390 1.00 0.00 N ATOM 0 H ARG A 23 6.220 2.392 -0.293 1.00 0.00 H new ATOM 0 HA ARG A 23 7.100 -0.194 -0.007 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.155 1.816 1.639 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.566 1.288 2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.369 -0.645 3.160 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.666 -0.845 1.999 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.995 0.910 3.059 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.655 1.386 4.084 1.00 0.00 H new ATOM 0 HE ARG A 23 8.069 -1.363 4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.928 1.651 4.856 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.907 1.082 6.212 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.334 -2.097 6.376 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.570 -1.046 7.075 1.00 0.00 H new ATOM 314 N GLY A 24 3.872 0.094 0.693 1.00 0.00 N ATOM 315 CA GLY A 24 2.620 -0.639 0.778 1.00 0.00 C ATOM 316 C GLY A 24 2.525 -1.691 -0.329 1.00 0.00 C ATOM 317 O GLY A 24 2.137 -2.831 -0.075 1.00 0.00 O ATOM 0 H GLY A 24 3.799 1.088 0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.543 -1.123 1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.782 0.054 0.699 1.00 0.00 H new ATOM 321 N ARG A 25 2.884 -1.271 -1.533 1.00 0.00 N ATOM 322 CA ARG A 25 2.844 -2.164 -2.679 1.00 0.00 C ATOM 323 C ARG A 25 3.917 -3.246 -2.547 1.00 0.00 C ATOM 324 O ARG A 25 3.600 -4.422 -2.374 1.00 0.00 O ATOM 325 CB ARG A 25 3.063 -1.394 -3.983 1.00 0.00 C ATOM 326 CG ARG A 25 1.737 -1.150 -4.705 1.00 0.00 C ATOM 327 CD ARG A 25 1.969 -0.538 -6.088 1.00 0.00 C ATOM 328 NE ARG A 25 0.937 0.484 -6.370 1.00 0.00 N ATOM 329 CZ ARG A 25 0.685 0.982 -7.588 1.00 0.00 C ATOM 330 NH1 ARG A 25 1.390 0.556 -8.644 1.00 0.00 N ATOM 331 NH2 ARG A 25 -0.271 1.907 -7.749 1.00 0.00 N ATOM 0 H ARG A 25 3.204 -0.325 -1.740 1.00 0.00 H new ATOM 0 HA ARG A 25 1.858 -2.628 -2.705 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.546 -0.440 -3.770 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.737 -1.954 -4.632 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.196 -2.091 -4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.112 -0.485 -4.109 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.960 -0.087 -6.133 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.938 -1.317 -6.849 1.00 0.00 H new ATOM 0 HE ARG A 25 0.382 0.831 -5.588 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.118 -0.147 -8.521 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.198 0.935 -9.571 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.807 2.232 -6.944 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.463 2.286 -8.676 1.00 0.00 H new ATOM 345 N ALA A 26 5.166 -2.810 -2.633 1.00 0.00 N ATOM 346 CA ALA A 26 6.287 -3.728 -2.525 1.00 0.00 C ATOM 347 C ALA A 26 5.998 -4.754 -1.428 1.00 0.00 C ATOM 348 O ALA A 26 5.987 -5.957 -1.686 1.00 0.00 O ATOM 349 CB ALA A 26 7.570 -2.937 -2.259 1.00 0.00 C ATOM 0 H ALA A 26 5.426 -1.834 -2.776 1.00 0.00 H new ATOM 0 HA ALA A 26 6.427 -4.274 -3.458 1.00 0.00 H new ATOM 0 HB1 ALA A 26 8.411 -3.625 -2.178 1.00 0.00 H new ATOM 0 HB2 ALA A 26 7.747 -2.243 -3.081 1.00 0.00 H new ATOM 0 HB3 ALA A 26 7.467 -2.379 -1.329 1.00 0.00 H new ATOM 355 N GLU A 27 5.770 -4.242 -0.228 1.00 0.00 N ATOM 356 CA GLU A 27 5.481 -5.099 0.909 1.00 0.00 C ATOM 357 C GLU A 27 4.330 -6.051 0.577 1.00 0.00 C ATOM 358 O GLU A 27 4.478 -7.268 0.677 1.00 0.00 O ATOM 359 CB GLU A 27 5.164 -4.269 2.155 1.00 0.00 C ATOM 360 CG GLU A 27 6.446 -3.733 2.796 1.00 0.00 C ATOM 361 CD GLU A 27 6.879 -4.609 3.974 1.00 0.00 C ATOM 362 OE1 GLU A 27 6.589 -5.824 3.913 1.00 0.00 O ATOM 363 OE2 GLU A 27 7.490 -4.045 4.907 1.00 0.00 O ATOM 0 H GLU A 27 5.780 -3.244 -0.018 1.00 0.00 H new ATOM 0 HA GLU A 27 6.368 -5.694 1.125 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.512 -3.438 1.887 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.621 -4.881 2.875 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.242 -3.699 2.052 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.286 -2.711 3.138 1.00 0.00 H new ATOM 370 N LYS A 28 3.209 -5.460 0.189 1.00 0.00 N ATOM 371 CA LYS A 28 2.034 -6.241 -0.158 1.00 0.00 C ATOM 372 C LYS A 28 2.422 -7.313 -1.178 1.00 0.00 C ATOM 373 O LYS A 28 2.129 -8.492 -0.987 1.00 0.00 O ATOM 374 CB LYS A 28 0.902 -5.324 -0.629 1.00 0.00 C ATOM 375 CG LYS A 28 -0.295 -6.140 -1.121 1.00 0.00 C ATOM 376 CD LYS A 28 -1.142 -5.332 -2.106 1.00 0.00 C ATOM 377 CE LYS A 28 -2.587 -5.832 -2.126 1.00 0.00 C ATOM 378 NZ LYS A 28 -3.475 -4.882 -1.419 1.00 0.00 N ATOM 0 H LYS A 28 3.090 -4.450 0.107 1.00 0.00 H new ATOM 0 HA LYS A 28 1.649 -6.761 0.719 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.592 -4.673 0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.261 -4.679 -1.431 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.056 -7.053 -1.602 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.908 -6.442 -0.272 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.122 -4.278 -1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.714 -5.407 -3.106 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.922 -5.954 -3.156 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.645 -6.813 -1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.452 -5.237 -1.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.165 -4.786 -0.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.433 -3.954 -1.886 1.00 0.00 H new ATOM 392 N ALA A 29 3.074 -6.865 -2.241 1.00 0.00 N ATOM 393 CA ALA A 29 3.505 -7.771 -3.292 1.00 0.00 C ATOM 394 C ALA A 29 4.387 -8.865 -2.686 1.00 0.00 C ATOM 395 O ALA A 29 4.019 -10.038 -2.693 1.00 0.00 O ATOM 396 CB ALA A 29 4.226 -6.979 -4.385 1.00 0.00 C ATOM 0 H ALA A 29 3.314 -5.886 -2.397 1.00 0.00 H new ATOM 0 HA ALA A 29 2.647 -8.258 -3.755 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.549 -7.659 -5.173 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.548 -6.235 -4.803 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.095 -6.478 -3.958 1.00 0.00 H new ATOM 402 N LEU A 30 5.535 -8.441 -2.176 1.00 0.00 N ATOM 403 CA LEU A 30 6.472 -9.370 -1.568 1.00 0.00 C ATOM 404 C LEU A 30 5.700 -10.388 -0.726 1.00 0.00 C ATOM 405 O LEU A 30 5.883 -11.594 -0.883 1.00 0.00 O ATOM 406 CB LEU A 30 7.545 -8.612 -0.784 1.00 0.00 C ATOM 407 CG LEU A 30 8.846 -8.323 -1.536 1.00 0.00 C ATOM 408 CD1 LEU A 30 9.349 -9.572 -2.262 1.00 0.00 C ATOM 409 CD2 LEU A 30 8.678 -7.136 -2.487 1.00 0.00 C ATOM 0 H LEU A 30 5.837 -7.467 -2.172 1.00 0.00 H new ATOM 0 HA LEU A 30 7.006 -9.930 -2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.122 -7.664 -0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.786 -9.185 0.111 1.00 0.00 H new ATOM 0 HG LEU A 30 9.607 -8.046 -0.807 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.275 -9.339 -2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.533 -10.365 -1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.598 -9.904 -2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.617 -6.952 -3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.897 -7.360 -3.214 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.400 -6.250 -1.917 1.00 0.00 H new ATOM 421 N ALA A 31 4.853 -9.865 0.148 1.00 0.00 N ATOM 422 CA ALA A 31 4.052 -10.714 1.014 1.00 0.00 C ATOM 423 C ALA A 31 3.159 -11.612 0.157 1.00 0.00 C ATOM 424 O ALA A 31 3.143 -12.829 0.334 1.00 0.00 O ATOM 425 CB ALA A 31 3.248 -9.842 1.981 1.00 0.00 C ATOM 0 H ALA A 31 4.704 -8.864 0.275 1.00 0.00 H new ATOM 0 HA ALA A 31 4.691 -11.362 1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.647 -10.478 2.631 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.931 -9.246 2.587 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.593 -9.180 1.415 1.00 0.00 H new ATOM 431 N LEU A 32 2.436 -10.977 -0.754 1.00 0.00 N ATOM 432 CA LEU A 32 1.541 -11.703 -1.639 1.00 0.00 C ATOM 433 C LEU A 32 2.305 -12.855 -2.295 1.00 0.00 C ATOM 434 O LEU A 32 1.848 -13.997 -2.280 1.00 0.00 O ATOM 435 CB LEU A 32 0.887 -10.749 -2.641 1.00 0.00 C ATOM 436 CG LEU A 32 -0.479 -10.190 -2.240 1.00 0.00 C ATOM 437 CD1 LEU A 32 -0.816 -8.935 -3.047 1.00 0.00 C ATOM 438 CD2 LEU A 32 -1.567 -11.260 -2.363 1.00 0.00 C ATOM 0 H LEU A 32 2.452 -9.967 -0.898 1.00 0.00 H new ATOM 0 HA LEU A 32 0.721 -12.144 -1.073 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.564 -9.912 -2.811 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.779 -11.270 -3.592 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.433 -9.896 -1.191 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.792 -8.558 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.059 -8.172 -2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.837 -9.180 -4.109 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.528 -10.837 -2.072 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.621 -11.607 -3.395 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.328 -12.099 -1.710 1.00 0.00 H new ATOM 450 N THR A 33 3.457 -12.516 -2.857 1.00 0.00 N ATOM 451 CA THR A 33 4.288 -13.507 -3.517 1.00 0.00 C ATOM 452 C THR A 33 4.814 -14.524 -2.502 1.00 0.00 C ATOM 453 O THR A 33 4.786 -15.728 -2.753 1.00 0.00 O ATOM 454 CB THR A 33 5.398 -12.769 -4.268 1.00 0.00 C ATOM 455 OG1 THR A 33 5.756 -11.700 -3.396 1.00 0.00 O ATOM 456 CG2 THR A 33 4.886 -12.066 -5.527 1.00 0.00 C ATOM 0 H THR A 33 3.834 -11.568 -2.868 1.00 0.00 H new ATOM 0 HA THR A 33 3.714 -14.085 -4.241 1.00 0.00 H new ATOM 0 HB THR A 33 6.183 -13.475 -4.540 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.084 -12.065 -2.548 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.714 -11.558 -6.022 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.455 -12.802 -6.205 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.125 -11.336 -5.252 1.00 0.00 H new ATOM 464 N GLY A 34 5.280 -14.003 -1.377 1.00 0.00 N ATOM 465 CA GLY A 34 5.810 -14.850 -0.323 1.00 0.00 C ATOM 466 C GLY A 34 7.283 -14.534 -0.055 1.00 0.00 C ATOM 467 O GLY A 34 8.082 -15.438 0.187 1.00 0.00 O ATOM 0 H GLY A 34 5.301 -13.004 -1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.232 -14.706 0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.705 -15.897 -0.606 1.00 0.00 H new ATOM 471 N ASN A 35 7.599 -13.248 -0.107 1.00 0.00 N ATOM 472 CA ASN A 35 8.961 -12.802 0.128 1.00 0.00 C ATOM 473 C ASN A 35 9.934 -13.769 -0.550 1.00 0.00 C ATOM 474 O ASN A 35 10.822 -14.319 0.100 1.00 0.00 O ATOM 475 CB ASN A 35 9.284 -12.778 1.623 1.00 0.00 C ATOM 476 CG ASN A 35 8.256 -11.945 2.392 1.00 0.00 C ATOM 477 OD1 ASN A 35 7.493 -12.447 3.201 1.00 0.00 O ATOM 478 ND2 ASN A 35 8.279 -10.649 2.096 1.00 0.00 N ATOM 0 H ASN A 35 6.934 -12.501 -0.309 1.00 0.00 H new ATOM 0 HA ASN A 35 9.060 -11.795 -0.278 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.297 -13.796 2.012 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.281 -12.365 1.777 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.632 -10.009 2.556 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.944 -10.295 1.409 1.00 0.00 H new ATOM 485 N GLN A 36 9.733 -13.948 -1.848 1.00 0.00 N ATOM 486 CA GLN A 36 10.582 -14.839 -2.620 1.00 0.00 C ATOM 487 C GLN A 36 11.734 -14.058 -3.255 1.00 0.00 C ATOM 488 O GLN A 36 12.890 -14.468 -3.164 1.00 0.00 O ATOM 489 CB GLN A 36 9.771 -15.581 -3.685 1.00 0.00 C ATOM 490 CG GLN A 36 9.056 -16.793 -3.084 1.00 0.00 C ATOM 491 CD GLN A 36 9.888 -18.065 -3.264 1.00 0.00 C ATOM 492 OE1 GLN A 36 10.972 -18.211 -2.723 1.00 0.00 O ATOM 493 NE2 GLN A 36 9.322 -18.975 -4.052 1.00 0.00 N ATOM 0 H GLN A 36 8.995 -13.491 -2.384 1.00 0.00 H new ATOM 0 HA GLN A 36 11.003 -15.584 -1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.039 -14.905 -4.127 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.431 -15.906 -4.489 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.871 -16.622 -2.023 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.084 -16.919 -3.560 1.00 0.00 H new ATOM 0 HE21 GLN A 36 8.412 -18.789 -4.474 1.00 0.00 H new ATOM 0 HE22 GLN A 36 9.798 -19.859 -4.234 1.00 0.00 H new ATOM 502 N GLY A 37 11.379 -12.947 -3.883 1.00 0.00 N ATOM 503 CA GLY A 37 12.369 -12.105 -4.532 1.00 0.00 C ATOM 504 C GLY A 37 11.703 -10.933 -5.256 1.00 0.00 C ATOM 505 O GLY A 37 10.491 -10.747 -5.159 1.00 0.00 O ATOM 0 H GLY A 37 10.419 -12.610 -3.956 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.072 -11.726 -3.790 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.945 -12.697 -5.244 1.00 0.00 H new ATOM 509 N ILE A 38 12.524 -10.174 -5.966 1.00 0.00 N ATOM 510 CA ILE A 38 12.029 -9.025 -6.706 1.00 0.00 C ATOM 511 C ILE A 38 11.219 -9.511 -7.910 1.00 0.00 C ATOM 512 O ILE A 38 10.006 -9.316 -7.966 1.00 0.00 O ATOM 513 CB ILE A 38 13.182 -8.090 -7.077 1.00 0.00 C ATOM 514 CG1 ILE A 38 13.721 -7.367 -5.841 1.00 0.00 C ATOM 515 CG2 ILE A 38 12.762 -7.112 -8.176 1.00 0.00 C ATOM 516 CD1 ILE A 38 14.809 -6.362 -6.225 1.00 0.00 C ATOM 0 H ILE A 38 13.529 -10.332 -6.045 1.00 0.00 H new ATOM 0 HA ILE A 38 11.356 -8.433 -6.086 1.00 0.00 H new ATOM 0 HB ILE A 38 13.997 -8.694 -7.477 1.00 0.00 H new ATOM 0 HG12 ILE A 38 12.906 -6.850 -5.333 1.00 0.00 H new ATOM 0 HG13 ILE A 38 14.125 -8.094 -5.137 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.599 -6.459 -8.421 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.464 -7.669 -9.064 1.00 0.00 H new ATOM 0 HG23 ILE A 38 11.923 -6.510 -7.827 1.00 0.00 H new ATOM 0 HD11 ILE A 38 15.175 -5.862 -5.328 1.00 0.00 H new ATOM 0 HD12 ILE A 38 15.633 -6.885 -6.711 1.00 0.00 H new ATOM 0 HD13 ILE A 38 14.395 -5.622 -6.910 1.00 0.00 H new ATOM 528 N GLU A 39 11.923 -10.133 -8.845 1.00 0.00 N ATOM 529 CA GLU A 39 11.285 -10.648 -10.044 1.00 0.00 C ATOM 530 C GLU A 39 9.918 -11.245 -9.704 1.00 0.00 C ATOM 531 O GLU A 39 8.923 -10.944 -10.362 1.00 0.00 O ATOM 532 CB GLU A 39 12.176 -11.678 -10.740 1.00 0.00 C ATOM 533 CG GLU A 39 12.888 -11.062 -11.946 1.00 0.00 C ATOM 534 CD GLU A 39 14.300 -11.632 -12.099 1.00 0.00 C ATOM 535 OE1 GLU A 39 14.394 -12.844 -12.390 1.00 0.00 O ATOM 536 OE2 GLU A 39 15.253 -10.843 -11.921 1.00 0.00 O ATOM 0 H GLU A 39 12.929 -10.292 -8.796 1.00 0.00 H new ATOM 0 HA GLU A 39 11.135 -9.820 -10.736 1.00 0.00 H new ATOM 0 HB2 GLU A 39 12.913 -12.062 -10.035 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.573 -12.526 -11.064 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.313 -11.257 -12.851 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.940 -9.980 -11.829 1.00 0.00 H new ATOM 543 N ALA A 40 9.913 -12.081 -8.676 1.00 0.00 N ATOM 544 CA ALA A 40 8.685 -12.723 -8.240 1.00 0.00 C ATOM 545 C ALA A 40 7.662 -11.652 -7.855 1.00 0.00 C ATOM 546 O ALA A 40 6.529 -11.669 -8.334 1.00 0.00 O ATOM 547 CB ALA A 40 8.990 -13.679 -7.084 1.00 0.00 C ATOM 0 H ALA A 40 10.740 -12.328 -8.133 1.00 0.00 H new ATOM 0 HA ALA A 40 8.255 -13.315 -9.048 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.068 -14.160 -6.757 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.698 -14.438 -7.417 1.00 0.00 H new ATOM 0 HB3 ALA A 40 9.421 -13.120 -6.254 1.00 0.00 H new ATOM 553 N ALA A 41 8.099 -10.744 -6.995 1.00 0.00 N ATOM 554 CA ALA A 41 7.237 -9.666 -6.541 1.00 0.00 C ATOM 555 C ALA A 41 6.798 -8.829 -7.744 1.00 0.00 C ATOM 556 O ALA A 41 5.606 -8.717 -8.025 1.00 0.00 O ATOM 557 CB ALA A 41 7.970 -8.834 -5.487 1.00 0.00 C ATOM 0 H ALA A 41 9.039 -10.733 -6.600 1.00 0.00 H new ATOM 0 HA ALA A 41 6.338 -10.066 -6.072 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.323 -8.026 -5.147 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.233 -9.469 -4.641 1.00 0.00 H new ATOM 0 HB3 ALA A 41 8.877 -8.414 -5.921 1.00 0.00 H new ATOM 563 N MET A 42 7.785 -8.262 -8.421 1.00 0.00 N ATOM 564 CA MET A 42 7.516 -7.438 -9.587 1.00 0.00 C ATOM 565 C MET A 42 6.363 -8.014 -10.411 1.00 0.00 C ATOM 566 O MET A 42 5.402 -7.310 -10.717 1.00 0.00 O ATOM 567 CB MET A 42 8.773 -7.355 -10.455 1.00 0.00 C ATOM 568 CG MET A 42 9.277 -5.914 -10.555 1.00 0.00 C ATOM 569 SD MET A 42 9.160 -5.342 -12.242 1.00 0.00 S ATOM 570 CE MET A 42 10.281 -6.484 -13.035 1.00 0.00 C ATOM 0 H MET A 42 8.773 -8.357 -8.184 1.00 0.00 H new ATOM 0 HA MET A 42 7.233 -6.442 -9.247 1.00 0.00 H new ATOM 0 HB2 MET A 42 9.553 -7.988 -10.033 1.00 0.00 H new ATOM 0 HB3 MET A 42 8.556 -7.738 -11.452 1.00 0.00 H new ATOM 0 HG2 MET A 42 8.690 -5.268 -9.902 1.00 0.00 H new ATOM 0 HG3 MET A 42 10.311 -5.857 -10.214 1.00 0.00 H new ATOM 0 HE1 MET A 42 10.794 -5.980 -13.854 1.00 0.00 H new ATOM 0 HE2 MET A 42 11.014 -6.837 -12.310 1.00 0.00 H new ATOM 0 HE3 MET A 42 9.720 -7.333 -13.426 1.00 0.00 H new ATOM 580 N ASP A 43 6.497 -9.288 -10.747 1.00 0.00 N ATOM 581 CA ASP A 43 5.478 -9.967 -11.530 1.00 0.00 C ATOM 582 C ASP A 43 4.094 -9.532 -11.045 1.00 0.00 C ATOM 583 O ASP A 43 3.244 -9.146 -11.846 1.00 0.00 O ATOM 584 CB ASP A 43 5.580 -11.485 -11.369 1.00 0.00 C ATOM 585 CG ASP A 43 5.569 -12.277 -12.678 1.00 0.00 C ATOM 586 OD1 ASP A 43 5.026 -11.734 -13.665 1.00 0.00 O ATOM 587 OD2 ASP A 43 6.104 -13.406 -12.663 1.00 0.00 O ATOM 0 H ASP A 43 7.296 -9.869 -10.492 1.00 0.00 H new ATOM 0 HA ASP A 43 5.627 -9.705 -12.577 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.498 -11.717 -10.829 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.751 -11.826 -10.749 1.00 0.00 H new ATOM 592 N TRP A 44 3.911 -9.608 -9.735 1.00 0.00 N ATOM 593 CA TRP A 44 2.644 -9.227 -9.133 1.00 0.00 C ATOM 594 C TRP A 44 2.384 -7.757 -9.470 1.00 0.00 C ATOM 595 O TRP A 44 1.366 -7.426 -10.076 1.00 0.00 O ATOM 596 CB TRP A 44 2.646 -9.504 -7.629 1.00 0.00 C ATOM 597 CG TRP A 44 1.288 -9.296 -6.956 1.00 0.00 C ATOM 598 CD1 TRP A 44 0.355 -10.217 -6.678 1.00 0.00 C ATOM 599 CD2 TRP A 44 0.745 -8.045 -6.484 1.00 0.00 C ATOM 600 NE1 TRP A 44 -0.745 -9.653 -6.064 1.00 0.00 N ATOM 601 CE2 TRP A 44 -0.500 -8.290 -5.942 1.00 0.00 C ATOM 602 CE3 TRP A 44 1.288 -6.748 -6.514 1.00 0.00 C ATOM 603 CZ2 TRP A 44 -1.307 -7.289 -5.390 1.00 0.00 C ATOM 604 CZ3 TRP A 44 0.469 -5.758 -5.958 1.00 0.00 C ATOM 605 CH2 TRP A 44 -0.787 -5.989 -5.409 1.00 0.00 C ATOM 0 H TRP A 44 4.619 -9.928 -9.074 1.00 0.00 H new ATOM 0 HA TRP A 44 1.829 -9.827 -9.538 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.970 -10.531 -7.460 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.380 -8.855 -7.151 1.00 0.00 H new ATOM 0 HD1 TRP A 44 0.452 -11.268 -6.906 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -1.583 -10.146 -5.756 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.260 -6.533 -6.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.279 -7.507 -4.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.839 -4.743 -5.955 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.359 -5.170 -4.999 1.00 0.00 H new ATOM 616 N LEU A 45 3.322 -6.915 -9.063 1.00 0.00 N ATOM 617 CA LEU A 45 3.208 -5.488 -9.314 1.00 0.00 C ATOM 618 C LEU A 45 2.777 -5.263 -10.765 1.00 0.00 C ATOM 619 O LEU A 45 1.672 -4.788 -11.022 1.00 0.00 O ATOM 620 CB LEU A 45 4.507 -4.772 -8.941 1.00 0.00 C ATOM 621 CG LEU A 45 4.821 -4.689 -7.446 1.00 0.00 C ATOM 622 CD1 LEU A 45 6.311 -4.431 -7.212 1.00 0.00 C ATOM 623 CD2 LEU A 45 3.943 -3.641 -6.759 1.00 0.00 C ATOM 0 H LEU A 45 4.165 -7.193 -8.561 1.00 0.00 H new ATOM 0 HA LEU A 45 2.437 -5.050 -8.680 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.334 -5.279 -9.438 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.468 -3.759 -9.341 1.00 0.00 H new ATOM 0 HG LEU A 45 4.586 -5.653 -6.994 1.00 0.00 H new ATOM 0 HD11 LEU A 45 6.507 -4.376 -6.141 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.894 -5.243 -7.647 1.00 0.00 H new ATOM 0 HD13 LEU A 45 6.595 -3.489 -7.681 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.186 -3.602 -5.697 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.123 -2.664 -7.209 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.894 -3.909 -6.881 1.00 0.00 H new ATOM 635 N MET A 46 3.672 -5.615 -11.676 1.00 0.00 N ATOM 636 CA MET A 46 3.398 -5.458 -13.094 1.00 0.00 C ATOM 637 C MET A 46 1.968 -5.888 -13.428 1.00 0.00 C ATOM 638 O MET A 46 1.298 -5.252 -14.240 1.00 0.00 O ATOM 639 CB MET A 46 4.386 -6.302 -13.902 1.00 0.00 C ATOM 640 CG MET A 46 5.749 -5.612 -13.994 1.00 0.00 C ATOM 641 SD MET A 46 5.625 -4.148 -15.007 1.00 0.00 S ATOM 642 CE MET A 46 5.976 -2.895 -13.785 1.00 0.00 C ATOM 0 H MET A 46 4.588 -6.009 -11.460 1.00 0.00 H new ATOM 0 HA MET A 46 3.510 -4.405 -13.351 1.00 0.00 H new ATOM 0 HB2 MET A 46 4.500 -7.280 -13.436 1.00 0.00 H new ATOM 0 HB3 MET A 46 3.991 -6.471 -14.904 1.00 0.00 H new ATOM 0 HG2 MET A 46 6.099 -5.346 -12.997 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.484 -6.296 -14.418 1.00 0.00 H new ATOM 0 HE1 MET A 46 5.733 -1.913 -14.191 1.00 0.00 H new ATOM 0 HE2 MET A 46 5.376 -3.078 -12.894 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.034 -2.928 -13.523 1.00 0.00 H new