USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 15 CYS SG : rot 120:sc= -0.967 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= 0.168 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 169:sc=-0.00257 (180deg=-0.0985) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -0.842 K(o=-1.8,f=-6.5!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.123 X(o=-1.8,f=-1.9) USER MOD Single : A 13 HIS :FLIP no HE2:sc= -2.16 F(o=-2.9!,f=-2.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0471 K(o=-0.047,f=-0.9) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0585 USER MOD Single : A 27 HIS : no HD1:sc= 0.00579 K(o=0.0058,f=-0.59) USER MOD Single : A 30 GLN : amide:sc= -0.0503 K(o=-0.05,f=-1.3!) USER MOD Single : A 32 GLN : amide:sc= -0.355 K(o=-0.35,f=-1) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 11 -6.762 -8.453 -6.555 1.00 0.00 N ATOM 103 CA ARG A 11 -7.521 -7.210 -6.620 1.00 0.00 C ATOM 104 C ARG A 11 -7.638 -6.719 -8.060 1.00 0.00 C ATOM 105 O ARG A 11 -6.786 -6.992 -8.906 1.00 0.00 O ATOM 106 CB ARG A 11 -6.858 -6.136 -5.756 1.00 0.00 C ATOM 107 CG ARG A 11 -6.511 -6.612 -4.355 1.00 0.00 C ATOM 108 CD ARG A 11 -7.711 -6.527 -3.424 1.00 0.00 C ATOM 109 NE ARG A 11 -8.566 -7.706 -3.527 1.00 0.00 N ATOM 110 CZ ARG A 11 -9.764 -7.796 -2.959 1.00 0.00 C ATOM 111 NH1 ARG A 11 -10.244 -6.782 -2.252 1.00 0.00 N ATOM 112 NH2 ARG A 11 -10.483 -8.903 -3.097 1.00 0.00 N ATOM 0 HA ARG A 11 -8.523 -7.406 -6.238 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.949 -5.794 -6.250 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.524 -5.276 -5.684 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.154 -7.641 -4.397 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.696 -6.008 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.366 -6.418 -2.396 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.292 -5.636 -3.661 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.225 -8.504 -4.064 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.693 -5.930 -2.143 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.164 -6.854 -1.817 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.116 -9.685 -3.639 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.402 -8.972 -2.661 1.00 0.00 H new ATOM 126 N PRO A 12 -8.718 -5.977 -8.347 1.00 0.00 N ATOM 127 CA PRO A 12 -8.972 -5.433 -9.684 1.00 0.00 C ATOM 128 C PRO A 12 -7.992 -4.325 -10.055 1.00 0.00 C ATOM 129 O PRO A 12 -8.093 -3.725 -11.125 1.00 0.00 O ATOM 130 CB PRO A 12 -10.393 -4.875 -9.577 1.00 0.00 C ATOM 131 CG PRO A 12 -10.574 -4.576 -8.128 1.00 0.00 C ATOM 132 CD PRO A 12 -9.775 -5.613 -7.389 1.00 0.00 C ATOM 0 HA PRO A 12 -8.854 -6.189 -10.460 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.513 -3.978 -10.184 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.130 -5.598 -9.927 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.224 -3.571 -7.890 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.627 -4.622 -7.848 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.359 -5.215 -6.464 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.386 -6.474 -7.119 1.00 0.00 H new ATOM 140 N HIS A 13 -7.043 -4.058 -9.163 1.00 0.00 N ATOM 141 CA HIS A 13 -6.043 -3.022 -9.397 1.00 0.00 C ATOM 142 C HIS A 13 -4.702 -3.411 -8.781 1.00 0.00 C ATOM 143 O HIS A 13 -4.562 -3.471 -7.559 1.00 0.00 O ATOM 144 CB HIS A 13 -6.515 -1.688 -8.818 1.00 0.00 C ATOM 145 CG HIS A 13 -7.900 -1.308 -9.242 1.00 0.00 C ATOM 146 ND1 HIS A 13 -9.058 -1.258 -8.543 1.00 0.00 N flip ATOM 147 CD2 HIS A 13 -8.213 -0.920 -10.528 1.00 0.00 C flip ATOM 148 CE1 HIS A 13 -10.040 -0.845 -9.410 1.00 0.00 C flip ATOM 149 NE2 HIS A 13 -9.504 -0.647 -10.601 1.00 0.00 N flip ATOM 0 H HIS A 13 -6.946 -4.545 -8.272 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.911 -2.916 -10.474 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.478 -1.740 -7.730 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.822 -0.904 -9.123 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -9.179 -1.485 -7.556 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.513 -0.850 -11.347 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.081 -0.705 -9.159 1.00 0.00 H new ATOM 157 N LYS A 14 -3.719 -3.677 -9.634 1.00 0.00 N ATOM 158 CA LYS A 14 -2.390 -4.061 -9.175 1.00 0.00 C ATOM 159 C LYS A 14 -1.319 -3.186 -9.819 1.00 0.00 C ATOM 160 O LYS A 14 -1.435 -2.799 -10.982 1.00 0.00 O ATOM 161 CB LYS A 14 -2.122 -5.533 -9.497 1.00 0.00 C ATOM 162 CG LYS A 14 -0.775 -6.028 -9.000 1.00 0.00 C ATOM 163 CD LYS A 14 -0.469 -7.424 -9.516 1.00 0.00 C ATOM 164 CE LYS A 14 1.029 -7.682 -9.572 1.00 0.00 C ATOM 165 NZ LYS A 14 1.611 -7.285 -10.884 1.00 0.00 N ATOM 0 H LYS A 14 -3.818 -3.634 -10.648 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.350 -3.919 -8.095 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.910 -6.142 -9.054 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.177 -5.676 -10.576 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.007 -5.341 -9.322 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.767 -6.032 -7.910 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.943 -8.164 -8.870 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.898 -7.548 -10.510 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.523 -7.129 -8.773 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.222 -8.740 -9.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.633 -7.476 -10.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.158 -7.831 -11.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.449 -6.270 -11.043 1.00 0.00 H new ATOM 179 N CYS A 15 -0.275 -2.878 -9.056 1.00 0.00 N ATOM 180 CA CYS A 15 0.818 -2.050 -9.551 1.00 0.00 C ATOM 181 C CYS A 15 1.801 -2.880 -10.371 1.00 0.00 C ATOM 182 O CYS A 15 2.335 -3.880 -9.893 1.00 0.00 O ATOM 183 CB CYS A 15 1.547 -1.380 -8.385 1.00 0.00 C ATOM 184 SG CYS A 15 2.755 -0.115 -8.892 1.00 0.00 S ATOM 0 H CYS A 15 -0.163 -3.190 -8.091 1.00 0.00 H new ATOM 0 HA CYS A 15 0.394 -1.280 -10.196 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.810 -0.920 -7.726 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.061 -2.146 -7.804 1.00 0.00 H new ATOM 0 HG CYS A 15 2.423 1.032 -8.379 1.00 0.00 H new ATOM 189 N ASN A 16 2.035 -2.458 -11.609 1.00 0.00 N ATOM 190 CA ASN A 16 2.954 -3.162 -12.497 1.00 0.00 C ATOM 191 C ASN A 16 4.380 -2.651 -12.319 1.00 0.00 C ATOM 192 O ASN A 16 5.218 -2.799 -13.209 1.00 0.00 O ATOM 193 CB ASN A 16 2.518 -2.995 -13.953 1.00 0.00 C ATOM 194 CG ASN A 16 1.342 -3.884 -14.311 1.00 0.00 C ATOM 195 OD1 ASN A 16 1.252 -5.025 -13.857 1.00 0.00 O ATOM 196 ND2 ASN A 16 0.434 -3.364 -15.128 1.00 0.00 N ATOM 0 H ASN A 16 1.601 -1.632 -12.021 1.00 0.00 H new ATOM 0 HA ASN A 16 2.931 -4.220 -12.238 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.250 -1.954 -14.132 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.357 -3.226 -14.609 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.379 -3.915 -15.404 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.549 -2.414 -15.480 1.00 0.00 H new ATOM 203 N GLU A 17 4.648 -2.049 -11.165 1.00 0.00 N ATOM 204 CA GLU A 17 5.974 -1.516 -10.871 1.00 0.00 C ATOM 205 C GLU A 17 6.581 -2.207 -9.654 1.00 0.00 C ATOM 206 O GLU A 17 7.695 -2.729 -9.713 1.00 0.00 O ATOM 207 CB GLU A 17 5.899 -0.007 -10.630 1.00 0.00 C ATOM 208 CG GLU A 17 5.569 0.793 -11.879 1.00 0.00 C ATOM 209 CD GLU A 17 6.797 1.112 -12.709 1.00 0.00 C ATOM 210 OE1 GLU A 17 7.660 1.873 -12.223 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.895 0.602 -13.845 1.00 0.00 O ATOM 0 H GLU A 17 3.965 -1.918 -10.418 1.00 0.00 H new ATOM 0 HA GLU A 17 6.614 -1.708 -11.732 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.144 0.194 -9.870 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.853 0.336 -10.230 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.859 0.233 -12.488 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.078 1.723 -11.591 1.00 0.00 H new ATOM 218 N CYS A 18 5.841 -2.206 -8.550 1.00 0.00 N ATOM 219 CA CYS A 18 6.305 -2.831 -7.317 1.00 0.00 C ATOM 220 C CYS A 18 5.584 -4.154 -7.074 1.00 0.00 C ATOM 221 O CYS A 18 6.209 -5.165 -6.755 1.00 0.00 O ATOM 222 CB CYS A 18 6.085 -1.892 -6.130 1.00 0.00 C ATOM 223 SG CYS A 18 4.335 -1.497 -5.809 1.00 0.00 S ATOM 0 H CYS A 18 4.917 -1.779 -8.484 1.00 0.00 H new ATOM 0 HA CYS A 18 7.371 -3.032 -7.419 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.514 -2.346 -5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.629 -0.964 -6.308 1.00 0.00 H new ATOM 0 HG CYS A 18 3.788 -1.035 -6.894 1.00 0.00 H new ATOM 228 N GLY A 19 4.263 -4.139 -7.226 1.00 0.00 N ATOM 229 CA GLY A 19 3.478 -5.342 -7.018 1.00 0.00 C ATOM 230 C GLY A 19 2.453 -5.183 -5.913 1.00 0.00 C ATOM 231 O GLY A 19 1.988 -6.168 -5.340 1.00 0.00 O ATOM 0 H GLY A 19 3.723 -3.315 -7.489 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.970 -5.605 -7.946 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.145 -6.169 -6.774 1.00 0.00 H new ATOM 235 N LYS A 20 2.101 -3.938 -5.610 1.00 0.00 N ATOM 236 CA LYS A 20 1.124 -3.651 -4.566 1.00 0.00 C ATOM 237 C LYS A 20 -0.286 -3.582 -5.143 1.00 0.00 C ATOM 238 O LYS A 20 -0.541 -2.848 -6.098 1.00 0.00 O ATOM 239 CB LYS A 20 1.466 -2.332 -3.868 1.00 0.00 C ATOM 240 CG LYS A 20 2.399 -2.497 -2.681 1.00 0.00 C ATOM 241 CD LYS A 20 2.990 -1.165 -2.248 1.00 0.00 C ATOM 242 CE LYS A 20 4.115 -1.356 -1.242 1.00 0.00 C ATOM 243 NZ LYS A 20 5.343 -1.906 -1.881 1.00 0.00 N ATOM 0 H LYS A 20 2.478 -3.111 -6.073 1.00 0.00 H new ATOM 0 HA LYS A 20 1.160 -4.461 -3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.926 -1.657 -4.590 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.544 -1.859 -3.532 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.855 -2.943 -1.848 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.203 -3.185 -2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.367 -0.632 -3.121 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.209 -0.545 -1.809 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.347 -0.401 -0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.785 -2.029 -0.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.138 -1.848 -1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.183 -2.900 -2.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.567 -1.355 -2.734 1.00 0.00 H new ATOM 257 N SER A 21 -1.198 -4.351 -4.557 1.00 0.00 N ATOM 258 CA SER A 21 -2.583 -4.379 -5.015 1.00 0.00 C ATOM 259 C SER A 21 -3.468 -3.518 -4.119 1.00 0.00 C ATOM 260 O SER A 21 -3.282 -3.471 -2.903 1.00 0.00 O ATOM 261 CB SER A 21 -3.105 -5.816 -5.038 1.00 0.00 C ATOM 262 OG SER A 21 -3.045 -6.402 -3.749 1.00 0.00 O ATOM 0 H SER A 21 -1.003 -4.963 -3.764 1.00 0.00 H new ATOM 0 HA SER A 21 -2.615 -3.973 -6.026 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.134 -5.827 -5.398 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.516 -6.409 -5.738 1.00 0.00 H new ATOM 0 HG SER A 21 -3.386 -7.320 -3.791 1.00 0.00 H new ATOM 268 N PHE A 22 -4.433 -2.838 -4.730 1.00 0.00 N ATOM 269 CA PHE A 22 -5.348 -1.977 -3.989 1.00 0.00 C ATOM 270 C PHE A 22 -6.798 -2.383 -4.237 1.00 0.00 C ATOM 271 O PHE A 22 -7.081 -3.218 -5.097 1.00 0.00 O ATOM 272 CB PHE A 22 -5.141 -0.514 -4.388 1.00 0.00 C ATOM 273 CG PHE A 22 -3.730 -0.036 -4.203 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.736 -0.405 -5.095 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.396 0.783 -3.136 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.436 0.033 -4.928 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.098 1.225 -2.964 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.117 0.849 -3.860 1.00 0.00 C ATOM 0 H PHE A 22 -4.602 -2.866 -5.736 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.134 -2.091 -2.926 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.425 -0.387 -5.433 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.809 0.113 -3.798 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.980 -1.043 -5.931 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.159 1.079 -2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.671 -0.262 -5.631 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.851 1.864 -2.129 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.102 1.192 -3.726 1.00 0.00 H new ATOM 288 N ILE A 23 -7.711 -1.788 -3.478 1.00 0.00 N ATOM 289 CA ILE A 23 -9.131 -2.087 -3.615 1.00 0.00 C ATOM 290 C ILE A 23 -9.791 -1.167 -4.636 1.00 0.00 C ATOM 291 O ILE A 23 -10.414 -1.630 -5.591 1.00 0.00 O ATOM 292 CB ILE A 23 -9.867 -1.953 -2.269 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.247 -2.888 -1.228 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.348 -2.254 -2.443 1.00 0.00 C ATOM 295 CD1 ILE A 23 -8.049 -2.294 -0.520 1.00 0.00 C ATOM 0 H ILE A 23 -7.493 -1.096 -2.761 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.204 -3.119 -3.959 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.763 -0.927 -1.916 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.004 -3.148 -0.488 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.947 -3.815 -1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.855 -2.155 -1.483 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.781 -1.552 -3.156 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.471 -3.271 -2.815 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.661 -3.011 0.203 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.274 -2.060 -1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.347 -1.382 -0.002 1.00 0.00 H new ATOM 307 N GLN A 24 -9.647 0.138 -4.429 1.00 0.00 N ATOM 308 CA GLN A 24 -10.228 1.123 -5.332 1.00 0.00 C ATOM 309 C GLN A 24 -9.169 1.695 -6.269 1.00 0.00 C ATOM 310 O GLN A 24 -8.063 2.026 -5.842 1.00 0.00 O ATOM 311 CB GLN A 24 -10.885 2.252 -4.536 1.00 0.00 C ATOM 312 CG GLN A 24 -12.012 1.783 -3.631 1.00 0.00 C ATOM 313 CD GLN A 24 -12.372 2.803 -2.569 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.008 3.975 -2.669 1.00 0.00 O ATOM 315 NE2 GLN A 24 -13.090 2.362 -1.543 1.00 0.00 N ATOM 0 H GLN A 24 -9.133 0.537 -3.644 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.987 0.623 -5.934 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.126 2.747 -3.930 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.274 2.996 -5.231 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.893 1.568 -4.236 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.721 0.850 -3.149 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.370 1.382 -1.500 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.361 3.003 -0.797 1.00 0.00 H new ATOM 324 N SER A 25 -9.515 1.807 -7.547 1.00 0.00 N ATOM 325 CA SER A 25 -8.592 2.335 -8.545 1.00 0.00 C ATOM 326 C SER A 25 -7.935 3.621 -8.052 1.00 0.00 C ATOM 327 O SER A 25 -6.727 3.809 -8.195 1.00 0.00 O ATOM 328 CB SER A 25 -9.326 2.597 -9.862 1.00 0.00 C ATOM 329 OG SER A 25 -10.223 3.686 -9.738 1.00 0.00 O ATOM 0 H SER A 25 -10.427 1.539 -7.916 1.00 0.00 H new ATOM 0 HA SER A 25 -7.813 1.591 -8.713 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.602 2.806 -10.650 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.873 1.703 -10.161 1.00 0.00 H new ATOM 0 HG SER A 25 -10.678 3.834 -10.593 1.00 0.00 H new ATOM 335 N ALA A 26 -8.741 4.504 -7.470 1.00 0.00 N ATOM 336 CA ALA A 26 -8.239 5.771 -6.953 1.00 0.00 C ATOM 337 C ALA A 26 -7.006 5.559 -6.081 1.00 0.00 C ATOM 338 O ALA A 26 -6.050 6.333 -6.142 1.00 0.00 O ATOM 339 CB ALA A 26 -9.327 6.488 -6.168 1.00 0.00 C ATOM 0 H ALA A 26 -9.744 4.365 -7.345 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.949 6.392 -7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.939 7.433 -5.788 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.178 6.682 -6.820 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.645 5.864 -5.333 1.00 0.00 H new ATOM 345 N HIS A 27 -7.035 4.506 -5.271 1.00 0.00 N ATOM 346 CA HIS A 27 -5.918 4.193 -4.385 1.00 0.00 C ATOM 347 C HIS A 27 -4.644 3.940 -5.186 1.00 0.00 C ATOM 348 O HIS A 27 -3.599 4.532 -4.913 1.00 0.00 O ATOM 349 CB HIS A 27 -6.247 2.969 -3.529 1.00 0.00 C ATOM 350 CG HIS A 27 -7.347 3.208 -2.541 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.151 2.201 -2.051 1.00 0.00 N ATOM 352 CD2 HIS A 27 -7.773 4.349 -1.949 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.025 2.711 -1.202 1.00 0.00 C ATOM 354 NE2 HIS A 27 -8.817 4.013 -1.122 1.00 0.00 N ATOM 0 H HIS A 27 -7.818 3.855 -5.209 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.752 5.050 -3.732 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.530 2.144 -4.183 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.350 2.658 -2.994 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.367 5.339 -2.099 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.781 2.158 -0.665 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.346 4.663 -0.541 1.00 0.00 H new ATOM 362 N LEU A 28 -4.738 3.057 -6.174 1.00 0.00 N ATOM 363 CA LEU A 28 -3.593 2.726 -7.015 1.00 0.00 C ATOM 364 C LEU A 28 -3.137 3.939 -7.819 1.00 0.00 C ATOM 365 O LEU A 28 -1.961 4.302 -7.801 1.00 0.00 O ATOM 366 CB LEU A 28 -3.945 1.576 -7.961 1.00 0.00 C ATOM 367 CG LEU A 28 -2.836 1.125 -8.911 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.680 0.517 -8.132 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.377 0.132 -9.929 1.00 0.00 C ATOM 0 H LEU A 28 -5.595 2.558 -6.412 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.775 2.417 -6.365 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.252 0.720 -7.361 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.808 1.874 -8.557 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.466 1.999 -9.447 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.900 0.202 -8.825 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.275 1.259 -7.443 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.035 -0.346 -7.568 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.574 -0.178 -10.597 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.775 -0.740 -9.410 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.171 0.602 -10.510 1.00 0.00 H new ATOM 381 N ILE A 29 -4.077 4.564 -8.520 1.00 0.00 N ATOM 382 CA ILE A 29 -3.772 5.739 -9.328 1.00 0.00 C ATOM 383 C ILE A 29 -2.972 6.762 -8.529 1.00 0.00 C ATOM 384 O ILE A 29 -2.158 7.498 -9.085 1.00 0.00 O ATOM 385 CB ILE A 29 -5.055 6.407 -9.857 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.838 5.431 -10.738 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.714 7.671 -10.631 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.265 5.860 -10.995 1.00 0.00 C ATOM 0 H ILE A 29 -5.055 4.277 -8.545 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.176 5.395 -10.174 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.680 6.682 -9.008 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.323 5.322 -11.692 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.842 4.449 -10.264 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.631 8.131 -10.998 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.194 8.370 -9.976 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.072 7.419 -11.475 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.759 5.121 -11.626 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.797 5.941 -10.047 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.269 6.827 -11.497 1.00 0.00 H new ATOM 400 N GLN A 30 -3.209 6.801 -7.222 1.00 0.00 N ATOM 401 CA GLN A 30 -2.510 7.734 -6.346 1.00 0.00 C ATOM 402 C GLN A 30 -1.181 7.149 -5.879 1.00 0.00 C ATOM 403 O GLN A 30 -0.276 7.882 -5.477 1.00 0.00 O ATOM 404 CB GLN A 30 -3.380 8.082 -5.137 1.00 0.00 C ATOM 405 CG GLN A 30 -4.502 9.057 -5.456 1.00 0.00 C ATOM 406 CD GLN A 30 -4.003 10.474 -5.661 1.00 0.00 C ATOM 407 OE1 GLN A 30 -2.928 10.841 -5.185 1.00 0.00 O ATOM 408 NE2 GLN A 30 -4.783 11.280 -6.372 1.00 0.00 N ATOM 0 H GLN A 30 -3.880 6.197 -6.746 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.308 8.643 -6.912 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.810 7.165 -4.733 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.750 8.509 -4.357 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.022 8.725 -6.355 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.230 9.046 -4.644 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.666 10.934 -6.748 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.499 12.245 -6.542 1.00 0.00 H new ATOM 417 N HIS A 31 -1.070 5.826 -5.935 1.00 0.00 N ATOM 418 CA HIS A 31 0.150 5.143 -5.518 1.00 0.00 C ATOM 419 C HIS A 31 1.179 5.133 -6.644 1.00 0.00 C ATOM 420 O HIS A 31 2.266 5.693 -6.507 1.00 0.00 O ATOM 421 CB HIS A 31 -0.165 3.710 -5.086 1.00 0.00 C ATOM 422 CG HIS A 31 1.027 2.804 -5.101 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.015 2.844 -4.140 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.387 1.829 -5.968 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.932 1.934 -4.416 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.574 1.303 -5.520 1.00 0.00 N ATOM 0 H HIS A 31 -1.809 5.205 -6.265 1.00 0.00 H new ATOM 0 HA HIS A 31 0.570 5.686 -4.671 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.586 3.727 -4.081 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.931 3.301 -5.745 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.842 1.522 -6.848 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.823 1.739 -3.837 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.094 0.548 -5.967 1.00 0.00 H new ATOM 434 N GLN A 32 0.828 4.492 -7.754 1.00 0.00 N ATOM 435 CA GLN A 32 1.723 4.408 -8.902 1.00 0.00 C ATOM 436 C GLN A 32 2.523 5.696 -9.064 1.00 0.00 C ATOM 437 O GLN A 32 3.648 5.681 -9.565 1.00 0.00 O ATOM 438 CB GLN A 32 0.926 4.125 -10.177 1.00 0.00 C ATOM 439 CG GLN A 32 0.430 2.692 -10.279 1.00 0.00 C ATOM 440 CD GLN A 32 0.058 2.302 -11.696 1.00 0.00 C ATOM 441 OE1 GLN A 32 -0.002 3.148 -12.589 1.00 0.00 O ATOM 442 NE2 GLN A 32 -0.193 1.016 -11.910 1.00 0.00 N ATOM 0 H GLN A 32 -0.069 4.024 -7.883 1.00 0.00 H new ATOM 0 HA GLN A 32 2.420 3.588 -8.728 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.071 4.800 -10.219 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.550 4.347 -11.043 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.203 2.017 -9.912 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.438 2.565 -9.632 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.131 0.349 -11.140 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.447 0.695 -12.844 1.00 0.00 H new ATOM 451 N ARG A 33 1.936 6.809 -8.637 1.00 0.00 N ATOM 452 CA ARG A 33 2.594 8.106 -8.736 1.00 0.00 C ATOM 453 C ARG A 33 3.963 8.075 -8.064 1.00 0.00 C ATOM 454 O ARG A 33 4.960 8.508 -8.642 1.00 0.00 O ATOM 455 CB ARG A 33 1.725 9.193 -8.099 1.00 0.00 C ATOM 456 CG ARG A 33 0.601 9.679 -8.998 1.00 0.00 C ATOM 457 CD ARG A 33 0.043 11.011 -8.521 1.00 0.00 C ATOM 458 NE ARG A 33 -0.861 11.608 -9.501 1.00 0.00 N ATOM 459 CZ ARG A 33 -0.448 12.321 -10.543 1.00 0.00 C ATOM 460 NH1 ARG A 33 0.848 12.524 -10.739 1.00 0.00 N ATOM 461 NH2 ARG A 33 -1.331 12.832 -11.391 1.00 0.00 N ATOM 0 H ARG A 33 1.006 6.839 -8.219 1.00 0.00 H new ATOM 0 HA ARG A 33 2.733 8.334 -9.793 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.298 8.808 -7.173 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.356 10.040 -7.831 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.969 9.782 -10.019 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.196 8.936 -9.020 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.487 10.866 -7.580 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.865 11.698 -8.321 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.864 11.470 -9.378 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.530 12.132 -10.089 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.163 13.072 -11.540 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.328 12.678 -11.243 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.013 13.379 -12.191 1.00 0.00 H new ATOM 475 N ILE A 34 4.003 7.560 -6.839 1.00 0.00 N ATOM 476 CA ILE A 34 5.249 7.471 -6.089 1.00 0.00 C ATOM 477 C ILE A 34 6.383 6.951 -6.965 1.00 0.00 C ATOM 478 O ILE A 34 7.559 7.185 -6.682 1.00 0.00 O ATOM 479 CB ILE A 34 5.103 6.554 -4.860 1.00 0.00 C ATOM 480 CG1 ILE A 34 4.983 5.093 -5.299 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.894 6.965 -4.033 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.582 4.115 -4.313 1.00 0.00 C ATOM 0 H ILE A 34 3.187 7.198 -6.346 1.00 0.00 H new ATOM 0 HA ILE A 34 5.487 8.480 -5.753 1.00 0.00 H new ATOM 0 HB ILE A 34 5.994 6.656 -4.240 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.930 4.851 -5.444 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.474 4.970 -6.264 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.804 6.308 -3.168 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.017 7.994 -3.695 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.993 6.888 -4.642 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.461 3.099 -4.689 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.643 4.331 -4.185 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.075 4.209 -3.353 1.00 0.00 H new ATOM 494 N HIS A 35 6.023 6.245 -8.032 1.00 0.00 N ATOM 495 CA HIS A 35 7.010 5.693 -8.953 1.00 0.00 C ATOM 496 C HIS A 35 7.367 6.705 -10.038 1.00 0.00 C ATOM 497 O HIS A 35 8.441 7.308 -10.011 1.00 0.00 O ATOM 498 CB HIS A 35 6.481 4.409 -9.592 1.00 0.00 C ATOM 499 CG HIS A 35 6.327 3.277 -8.623 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.373 2.780 -7.874 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.240 2.546 -8.281 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.936 1.791 -7.115 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.645 1.629 -7.342 1.00 0.00 N ATOM 0 H HIS A 35 5.055 6.042 -8.280 1.00 0.00 H new ATOM 0 HA HIS A 35 7.911 5.463 -8.385 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.516 4.614 -10.055 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.158 4.104 -10.390 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.241 2.662 -8.673 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.533 1.213 -6.426 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.046 0.936 -6.893 1.00 0.00 H new