USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 205 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 164:sc= -0.337 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.063 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -123:sc= 0.0173 (180deg=-0.694) USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.0115 K(o=-8,f=-6.3) USER MOD Set 1.5: A 32 GLN : amide:sc= -2.47 K(o=-8,f=-3.3) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -5.25! C(o=-8!,f=-4.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.378 X(o=-0.38,f=-0.005) USER MOD Single : A 19 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00262) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.207 X(o=-0.21,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -103:sc= 1.39 USER MOD Single : A 29 THR OG1 : rot 74:sc= 0.0553 USER MOD Single : A 36 THR OG1 : rot -28:sc= 0.927 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.710 -8.549 -6.279 1.00 0.00 N ATOM 128 CA LEU A 12 -3.085 -7.719 -7.418 1.00 0.00 C ATOM 129 C LEU A 12 -2.124 -6.544 -7.576 1.00 0.00 C ATOM 130 O LEU A 12 -2.041 -5.935 -8.642 1.00 0.00 O ATOM 131 CB LEU A 12 -4.515 -7.203 -7.251 1.00 0.00 C ATOM 132 CG LEU A 12 -5.094 -7.278 -5.838 1.00 0.00 C ATOM 133 CD1 LEU A 12 -5.161 -8.721 -5.364 1.00 0.00 C ATOM 134 CD2 LEU A 12 -4.267 -6.436 -4.877 1.00 0.00 C ATOM 0 HA LEU A 12 -3.030 -8.334 -8.316 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.546 -6.164 -7.580 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.165 -7.769 -7.919 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.108 -6.878 -5.860 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.576 -8.754 -4.356 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.797 -9.296 -6.037 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.159 -9.149 -5.358 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.694 -6.501 -3.876 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.242 -6.806 -4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.272 -5.397 -5.207 1.00 0.00 H new ATOM 146 N PHE A 13 -1.398 -6.233 -6.507 1.00 0.00 N ATOM 147 CA PHE A 13 -0.441 -5.133 -6.526 1.00 0.00 C ATOM 148 C PHE A 13 0.879 -5.549 -5.885 1.00 0.00 C ATOM 149 O PHE A 13 0.901 -6.313 -4.920 1.00 0.00 O ATOM 150 CB PHE A 13 -1.016 -3.917 -5.796 1.00 0.00 C ATOM 151 CG PHE A 13 -2.117 -3.230 -6.550 1.00 0.00 C ATOM 152 CD1 PHE A 13 -3.298 -3.895 -6.838 1.00 0.00 C ATOM 153 CD2 PHE A 13 -1.972 -1.918 -6.972 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.314 -3.266 -7.532 1.00 0.00 C ATOM 155 CE2 PHE A 13 -2.985 -1.283 -7.666 1.00 0.00 C ATOM 156 CZ PHE A 13 -4.157 -1.958 -7.947 1.00 0.00 C ATOM 0 H PHE A 13 -1.454 -6.727 -5.617 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.251 -4.867 -7.566 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.395 -4.233 -4.824 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.214 -3.203 -5.609 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.426 -4.918 -6.516 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.057 -1.386 -6.756 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.229 -3.796 -7.750 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.860 -0.260 -7.988 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.949 -1.464 -8.490 1.00 0.00 H new ATOM 166 N LYS A 14 1.980 -5.040 -6.429 1.00 0.00 N ATOM 167 CA LYS A 14 3.306 -5.357 -5.912 1.00 0.00 C ATOM 168 C LYS A 14 4.182 -4.109 -5.860 1.00 0.00 C ATOM 169 O LYS A 14 4.502 -3.519 -6.892 1.00 0.00 O ATOM 170 CB LYS A 14 3.973 -6.425 -6.780 1.00 0.00 C ATOM 171 CG LYS A 14 5.487 -6.312 -6.828 1.00 0.00 C ATOM 172 CD LYS A 14 6.145 -7.675 -6.960 1.00 0.00 C ATOM 173 CE LYS A 14 7.502 -7.708 -6.273 1.00 0.00 C ATOM 174 NZ LYS A 14 8.078 -9.081 -6.250 1.00 0.00 N ATOM 0 H LYS A 14 1.980 -4.406 -7.228 1.00 0.00 H new ATOM 0 HA LYS A 14 3.191 -5.742 -4.899 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.703 -7.410 -6.401 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.580 -6.355 -7.794 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.779 -5.683 -7.669 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.845 -5.821 -5.923 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.497 -8.436 -6.525 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.264 -7.922 -8.015 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.187 -7.035 -6.789 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.402 -7.339 -5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.002 -9.062 -5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.437 -9.718 -5.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.198 -9.424 -7.225 1.00 0.00 H new ATOM 188 N CYS A 15 4.567 -3.712 -4.651 1.00 0.00 N ATOM 189 CA CYS A 15 5.406 -2.535 -4.464 1.00 0.00 C ATOM 190 C CYS A 15 6.872 -2.863 -4.735 1.00 0.00 C ATOM 191 O CYS A 15 7.532 -3.514 -3.927 1.00 0.00 O ATOM 192 CB CYS A 15 5.249 -1.991 -3.043 1.00 0.00 C ATOM 193 SG CYS A 15 5.982 -0.342 -2.792 1.00 0.00 S ATOM 0 H CYS A 15 4.311 -4.189 -3.786 1.00 0.00 H new ATOM 0 HA CYS A 15 5.084 -1.774 -5.175 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.188 -1.946 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.708 -2.691 -2.345 1.00 0.00 H new ATOM 0 HG CYS A 15 5.523 0.174 -1.691 1.00 0.00 H new ATOM 198 N ASN A 16 7.373 -2.407 -5.879 1.00 0.00 N ATOM 199 CA ASN A 16 8.759 -2.653 -6.257 1.00 0.00 C ATOM 200 C ASN A 16 9.694 -1.660 -5.572 1.00 0.00 C ATOM 201 O ASN A 16 10.638 -1.160 -6.182 1.00 0.00 O ATOM 202 CB ASN A 16 8.920 -2.557 -7.776 1.00 0.00 C ATOM 203 CG ASN A 16 7.859 -3.345 -8.520 1.00 0.00 C ATOM 204 OD1 ASN A 16 6.950 -2.770 -9.120 1.00 0.00 O ATOM 205 ND2 ASN A 16 7.971 -4.667 -8.485 1.00 0.00 N ATOM 0 H ASN A 16 6.840 -1.866 -6.559 1.00 0.00 H new ATOM 0 HA ASN A 16 9.025 -3.659 -5.933 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.871 -1.511 -8.079 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.907 -2.925 -8.058 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.287 -5.250 -8.968 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.741 -5.100 -7.975 1.00 0.00 H new ATOM 212 N GLU A 17 9.423 -1.381 -4.301 1.00 0.00 N ATOM 213 CA GLU A 17 10.240 -0.448 -3.534 1.00 0.00 C ATOM 214 C GLU A 17 10.616 -1.041 -2.179 1.00 0.00 C ATOM 215 O GLU A 17 11.756 -0.922 -1.731 1.00 0.00 O ATOM 216 CB GLU A 17 9.494 0.873 -3.335 1.00 0.00 C ATOM 217 CG GLU A 17 8.783 1.364 -4.585 1.00 0.00 C ATOM 218 CD GLU A 17 8.692 2.876 -4.648 1.00 0.00 C ATOM 219 OE1 GLU A 17 9.751 3.531 -4.751 1.00 0.00 O ATOM 220 OE2 GLU A 17 7.562 3.405 -4.596 1.00 0.00 O ATOM 0 H GLU A 17 8.645 -1.787 -3.781 1.00 0.00 H new ATOM 0 HA GLU A 17 11.155 -0.260 -4.096 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.763 0.751 -2.536 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.202 1.634 -3.007 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.311 0.998 -5.466 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.779 0.942 -4.617 1.00 0.00 H new ATOM 227 N CYS A 18 9.648 -1.680 -1.530 1.00 0.00 N ATOM 228 CA CYS A 18 9.874 -2.292 -0.226 1.00 0.00 C ATOM 229 C CYS A 18 9.342 -3.721 -0.196 1.00 0.00 C ATOM 230 O CYS A 18 9.464 -4.420 0.810 1.00 0.00 O ATOM 231 CB CYS A 18 9.205 -1.463 0.872 1.00 0.00 C ATOM 232 SG CYS A 18 7.388 -1.400 0.753 1.00 0.00 S ATOM 0 H CYS A 18 8.698 -1.787 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 18 10.949 -2.320 -0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.481 -1.875 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.596 -0.446 0.834 1.00 0.00 H new ATOM 0 HG CYS A 18 7.044 -1.022 -0.442 1.00 0.00 H new ATOM 237 N LYS A 19 8.751 -4.150 -1.306 1.00 0.00 N ATOM 238 CA LYS A 19 8.200 -5.497 -1.409 1.00 0.00 C ATOM 239 C LYS A 19 7.055 -5.693 -0.422 1.00 0.00 C ATOM 240 O LYS A 19 7.071 -6.621 0.388 1.00 0.00 O ATOM 241 CB LYS A 19 9.293 -6.537 -1.153 1.00 0.00 C ATOM 242 CG LYS A 19 10.429 -6.486 -2.160 1.00 0.00 C ATOM 243 CD LYS A 19 11.408 -5.369 -1.840 1.00 0.00 C ATOM 244 CE LYS A 19 12.592 -5.374 -2.794 1.00 0.00 C ATOM 245 NZ LYS A 19 13.555 -6.465 -2.477 1.00 0.00 N ATOM 0 H LYS A 19 8.641 -3.584 -2.148 1.00 0.00 H new ATOM 0 HA LYS A 19 7.811 -5.628 -2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.699 -6.387 -0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.848 -7.532 -1.170 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.954 -7.441 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.023 -6.340 -3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.897 -4.408 -1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.764 -5.479 -0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.234 -5.492 -3.817 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.103 -4.413 -2.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.364 -6.414 -3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.891 -6.358 -1.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.083 -7.386 -2.583 1.00 0.00 H new ATOM 259 N LYS A 20 6.060 -4.816 -0.494 1.00 0.00 N ATOM 260 CA LYS A 20 4.904 -4.894 0.391 1.00 0.00 C ATOM 261 C LYS A 20 3.613 -4.618 -0.374 1.00 0.00 C ATOM 262 O LYS A 20 3.642 -4.213 -1.536 1.00 0.00 O ATOM 263 CB LYS A 20 5.050 -3.897 1.543 1.00 0.00 C ATOM 264 CG LYS A 20 4.066 -4.130 2.677 1.00 0.00 C ATOM 265 CD LYS A 20 4.537 -3.478 3.966 1.00 0.00 C ATOM 266 CE LYS A 20 4.038 -2.045 4.081 1.00 0.00 C ATOM 267 NZ LYS A 20 4.856 -1.106 3.264 1.00 0.00 N ATOM 0 H LYS A 20 6.031 -4.042 -1.157 1.00 0.00 H new ATOM 0 HA LYS A 20 4.856 -5.905 0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.065 -3.955 1.936 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.915 -2.887 1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.090 -3.730 2.401 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.939 -5.201 2.835 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.183 -4.057 4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.626 -3.489 4.004 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.998 -1.996 3.759 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.063 -1.734 5.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.240 -0.358 3.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.639 -1.625 2.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.260 -0.678 2.526 1.00 0.00 H new ATOM 281 N THR A 21 2.480 -4.839 0.287 1.00 0.00 N ATOM 282 CA THR A 21 1.179 -4.614 -0.331 1.00 0.00 C ATOM 283 C THR A 21 0.120 -4.298 0.719 1.00 0.00 C ATOM 284 O THR A 21 0.375 -4.391 1.920 1.00 0.00 O ATOM 285 CB THR A 21 0.726 -5.839 -1.148 1.00 0.00 C ATOM 286 OG1 THR A 21 0.772 -7.016 -0.334 1.00 0.00 O ATOM 287 CG2 THR A 21 1.609 -6.028 -2.373 1.00 0.00 C ATOM 0 H THR A 21 2.438 -5.173 1.250 1.00 0.00 H new ATOM 0 HA THR A 21 1.290 -3.761 -1.000 1.00 0.00 H new ATOM 0 HB THR A 21 -0.298 -5.668 -1.480 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.481 -7.790 -0.861 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.271 -6.899 -2.935 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.548 -5.142 -3.005 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.641 -6.179 -2.058 1.00 0.00 H new ATOM 295 N PHE A 22 -1.069 -3.926 0.259 1.00 0.00 N ATOM 296 CA PHE A 22 -2.168 -3.596 1.159 1.00 0.00 C ATOM 297 C PHE A 22 -3.491 -4.136 0.624 1.00 0.00 C ATOM 298 O PHE A 22 -3.793 -4.008 -0.563 1.00 0.00 O ATOM 299 CB PHE A 22 -2.263 -2.080 1.348 1.00 0.00 C ATOM 300 CG PHE A 22 -0.961 -1.443 1.741 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.093 -1.380 0.844 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.791 -0.907 3.007 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.292 -0.793 1.202 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.405 -0.319 3.371 1.00 0.00 C ATOM 305 CZ PHE A 22 1.449 -0.263 2.468 1.00 0.00 C ATOM 0 H PHE A 22 -1.297 -3.845 -0.732 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.968 -4.064 2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.615 -1.627 0.421 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.010 -1.863 2.112 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.024 -1.794 -0.146 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.603 -0.949 3.718 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.105 -0.749 0.493 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.524 0.097 4.361 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.386 0.194 2.751 1.00 0.00 H new ATOM 315 N THR A 23 -4.277 -4.743 1.508 1.00 0.00 N ATOM 316 CA THR A 23 -5.566 -5.305 1.126 1.00 0.00 C ATOM 317 C THR A 23 -6.271 -4.420 0.104 1.00 0.00 C ATOM 318 O THR A 23 -7.064 -4.901 -0.704 1.00 0.00 O ATOM 319 CB THR A 23 -6.484 -5.489 2.349 1.00 0.00 C ATOM 320 OG1 THR A 23 -7.722 -6.086 1.948 1.00 0.00 O ATOM 321 CG2 THR A 23 -6.755 -4.154 3.027 1.00 0.00 C ATOM 0 H THR A 23 -4.043 -4.858 2.494 1.00 0.00 H new ATOM 0 HA THR A 23 -5.366 -6.280 0.682 1.00 0.00 H new ATOM 0 HB THR A 23 -5.979 -6.144 3.059 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.299 -6.201 2.732 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.405 -4.309 3.888 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.813 -3.716 3.358 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.241 -3.480 2.322 1.00 0.00 H new ATOM 329 N GLN A 24 -5.976 -3.125 0.147 1.00 0.00 N ATOM 330 CA GLN A 24 -6.582 -2.173 -0.776 1.00 0.00 C ATOM 331 C GLN A 24 -5.517 -1.472 -1.613 1.00 0.00 C ATOM 332 O GLN A 24 -4.429 -1.169 -1.124 1.00 0.00 O ATOM 333 CB GLN A 24 -7.406 -1.138 -0.007 1.00 0.00 C ATOM 334 CG GLN A 24 -8.673 -1.707 0.610 1.00 0.00 C ATOM 335 CD GLN A 24 -9.223 -0.834 1.721 1.00 0.00 C ATOM 336 OE1 GLN A 24 -10.000 0.089 1.475 1.00 0.00 O ATOM 337 NE2 GLN A 24 -8.823 -1.123 2.954 1.00 0.00 N ATOM 0 H GLN A 24 -5.321 -2.711 0.811 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.240 -2.725 -1.447 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.789 -0.708 0.782 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.674 -0.325 -0.682 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.430 -1.822 -0.165 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.466 -2.702 1.004 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.178 -1.897 3.113 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.161 -0.571 3.742 1.00 0.00 H new ATOM 346 N SER A 25 -5.838 -1.217 -2.878 1.00 0.00 N ATOM 347 CA SER A 25 -4.907 -0.556 -3.784 1.00 0.00 C ATOM 348 C SER A 25 -4.734 0.913 -3.409 1.00 0.00 C ATOM 349 O SER A 25 -3.744 1.546 -3.775 1.00 0.00 O ATOM 350 CB SER A 25 -5.400 -0.670 -5.228 1.00 0.00 C ATOM 351 OG SER A 25 -6.580 0.090 -5.426 1.00 0.00 O ATOM 0 H SER A 25 -6.736 -1.458 -3.298 1.00 0.00 H new ATOM 0 HA SER A 25 -3.940 -1.052 -3.697 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.623 -0.324 -5.909 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.593 -1.716 -5.468 1.00 0.00 H new ATOM 0 HG SER A 25 -6.874 0.002 -6.357 1.00 0.00 H new ATOM 357 N SER A 26 -5.705 1.448 -2.675 1.00 0.00 N ATOM 358 CA SER A 26 -5.664 2.843 -2.252 1.00 0.00 C ATOM 359 C SER A 26 -4.546 3.070 -1.239 1.00 0.00 C ATOM 360 O SER A 26 -3.845 4.081 -1.287 1.00 0.00 O ATOM 361 CB SER A 26 -7.007 3.255 -1.648 1.00 0.00 C ATOM 362 OG SER A 26 -7.958 3.532 -2.662 1.00 0.00 O ATOM 0 H SER A 26 -6.530 0.936 -2.361 1.00 0.00 H new ATOM 0 HA SER A 26 -5.466 3.458 -3.130 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.379 2.459 -1.004 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.872 4.136 -1.021 1.00 0.00 H new ATOM 0 HG SER A 26 -8.809 3.791 -2.251 1.00 0.00 H new ATOM 368 N SER A 27 -4.387 2.122 -0.321 1.00 0.00 N ATOM 369 CA SER A 27 -3.358 2.219 0.708 1.00 0.00 C ATOM 370 C SER A 27 -1.965 2.194 0.087 1.00 0.00 C ATOM 371 O SER A 27 -1.062 2.907 0.528 1.00 0.00 O ATOM 372 CB SER A 27 -3.501 1.074 1.713 1.00 0.00 C ATOM 373 OG SER A 27 -2.803 1.358 2.912 1.00 0.00 O ATOM 0 H SER A 27 -4.957 1.278 -0.269 1.00 0.00 H new ATOM 0 HA SER A 27 -3.488 3.168 1.228 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.556 0.909 1.933 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.118 0.152 1.275 1.00 0.00 H new ATOM 0 HG SER A 27 -1.962 0.855 2.928 1.00 0.00 H new ATOM 379 N LEU A 28 -1.797 1.369 -0.940 1.00 0.00 N ATOM 380 CA LEU A 28 -0.513 1.249 -1.624 1.00 0.00 C ATOM 381 C LEU A 28 -0.103 2.579 -2.247 1.00 0.00 C ATOM 382 O LEU A 28 1.015 3.055 -2.044 1.00 0.00 O ATOM 383 CB LEU A 28 -0.587 0.168 -2.704 1.00 0.00 C ATOM 384 CG LEU A 28 0.548 0.164 -3.728 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.893 0.022 -3.034 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.347 -0.953 -4.742 1.00 0.00 C ATOM 0 H LEU A 28 -2.533 0.773 -1.318 1.00 0.00 H new ATOM 0 HA LEU A 28 0.239 0.966 -0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.611 -0.806 -2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.531 0.280 -3.238 1.00 0.00 H new ATOM 0 HG LEU A 28 0.536 1.116 -4.259 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.689 0.021 -3.779 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.039 0.857 -2.349 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.917 -0.914 -2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.164 -0.941 -5.463 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.332 -1.914 -4.227 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.599 -0.806 -5.263 1.00 0.00 H new ATOM 398 N THR A 29 -1.015 3.178 -3.007 1.00 0.00 N ATOM 399 CA THR A 29 -0.749 4.454 -3.659 1.00 0.00 C ATOM 400 C THR A 29 -0.260 5.493 -2.656 1.00 0.00 C ATOM 401 O THR A 29 0.841 6.027 -2.787 1.00 0.00 O ATOM 402 CB THR A 29 -2.004 4.994 -4.370 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.440 4.064 -5.368 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.722 6.343 -5.015 1.00 0.00 C ATOM 0 H THR A 29 -1.945 2.799 -3.186 1.00 0.00 H new ATOM 0 HA THR A 29 0.030 4.274 -4.400 1.00 0.00 H new ATOM 0 HB THR A 29 -2.790 5.122 -3.626 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.856 3.290 -4.934 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.623 6.705 -5.511 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.419 7.056 -4.249 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.922 6.236 -5.748 1.00 0.00 H new ATOM 412 N VAL A 30 -1.086 5.775 -1.653 1.00 0.00 N ATOM 413 CA VAL A 30 -0.737 6.749 -0.626 1.00 0.00 C ATOM 414 C VAL A 30 0.552 6.357 0.087 1.00 0.00 C ATOM 415 O VAL A 30 1.172 7.175 0.767 1.00 0.00 O ATOM 416 CB VAL A 30 -1.863 6.895 0.414 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.887 5.695 1.348 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.697 8.188 1.199 1.00 0.00 C ATOM 0 H VAL A 30 -2.002 5.342 -1.530 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.593 7.704 -1.131 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.817 6.935 -0.112 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.689 5.816 2.076 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.056 4.787 0.769 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.933 5.620 1.869 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.501 8.276 1.930 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.737 8.180 1.715 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.734 9.036 0.515 1.00 0.00 H new ATOM 428 N HIS A 31 0.952 5.099 -0.072 1.00 0.00 N ATOM 429 CA HIS A 31 2.168 4.597 0.557 1.00 0.00 C ATOM 430 C HIS A 31 3.369 4.769 -0.370 1.00 0.00 C ATOM 431 O HIS A 31 4.497 4.944 0.089 1.00 0.00 O ATOM 432 CB HIS A 31 2.005 3.124 0.931 1.00 0.00 C ATOM 433 CG HIS A 31 3.290 2.356 0.915 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.322 2.597 1.797 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.707 1.344 0.118 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.319 1.769 1.542 1.00 0.00 C ATOM 437 NE2 HIS A 31 4.971 0.997 0.528 1.00 0.00 N ATOM 0 H HIS A 31 0.451 4.409 -0.631 1.00 0.00 H new ATOM 0 HA HIS A 31 2.344 5.176 1.464 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.564 3.057 1.925 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.304 2.657 0.239 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.316 3.304 2.532 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.149 0.893 -0.690 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.259 1.730 2.072 1.00 0.00 H new ATOM 445 N GLN A 32 3.116 4.716 -1.673 1.00 0.00 N ATOM 446 CA GLN A 32 4.177 4.864 -2.663 1.00 0.00 C ATOM 447 C GLN A 32 4.877 6.211 -2.514 1.00 0.00 C ATOM 448 O GLN A 32 6.036 6.365 -2.898 1.00 0.00 O ATOM 449 CB GLN A 32 3.608 4.726 -4.076 1.00 0.00 C ATOM 450 CG GLN A 32 4.591 4.135 -5.073 1.00 0.00 C ATOM 451 CD GLN A 32 4.465 2.629 -5.195 1.00 0.00 C ATOM 452 OE1 GLN A 32 4.527 2.076 -6.294 1.00 0.00 O ATOM 453 NE2 GLN A 32 4.286 1.956 -4.064 1.00 0.00 N ATOM 0 H GLN A 32 2.187 4.572 -2.068 1.00 0.00 H new ATOM 0 HA GLN A 32 4.909 4.074 -2.495 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.718 4.098 -4.040 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.292 5.708 -4.429 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.429 4.590 -6.050 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.607 4.387 -4.769 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.241 2.455 -3.175 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.194 0.940 -4.084 1.00 0.00 H new ATOM 462 N ARG A 33 4.165 7.183 -1.953 1.00 0.00 N ATOM 463 CA ARG A 33 4.717 8.518 -1.755 1.00 0.00 C ATOM 464 C ARG A 33 5.917 8.475 -0.813 1.00 0.00 C ATOM 465 O ARG A 33 6.810 9.319 -0.890 1.00 0.00 O ATOM 466 CB ARG A 33 3.648 9.457 -1.194 1.00 0.00 C ATOM 467 CG ARG A 33 3.276 9.163 0.250 1.00 0.00 C ATOM 468 CD ARG A 33 2.004 9.891 0.657 1.00 0.00 C ATOM 469 NE ARG A 33 2.226 11.323 0.837 1.00 0.00 N ATOM 470 CZ ARG A 33 2.659 11.863 1.971 1.00 0.00 C ATOM 471 NH1 ARG A 33 2.915 11.093 3.020 1.00 0.00 N ATOM 472 NH2 ARG A 33 2.837 13.175 2.057 1.00 0.00 N ATOM 0 H ARG A 33 3.205 7.071 -1.628 1.00 0.00 H new ATOM 0 HA ARG A 33 5.049 8.894 -2.723 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.005 10.484 -1.266 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.753 9.386 -1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.140 8.089 0.380 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.094 9.462 0.906 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.239 9.736 -0.103 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.623 9.464 1.585 1.00 0.00 H new ATOM 0 HE ARG A 33 2.038 11.943 0.049 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.780 10.084 2.957 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.247 11.510 3.890 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.641 13.770 1.252 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.169 13.589 2.928 1.00 0.00 H new ATOM 486 N ILE A 34 5.930 7.487 0.076 1.00 0.00 N ATOM 487 CA ILE A 34 7.020 7.334 1.032 1.00 0.00 C ATOM 488 C ILE A 34 8.346 7.092 0.319 1.00 0.00 C ATOM 489 O ILE A 34 9.378 7.646 0.700 1.00 0.00 O ATOM 490 CB ILE A 34 6.754 6.172 2.007 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.761 6.602 3.089 1.00 0.00 C ATOM 492 CG2 ILE A 34 8.057 5.699 2.635 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.319 6.567 2.633 1.00 0.00 C ATOM 0 H ILE A 34 5.198 6.781 0.154 1.00 0.00 H new ATOM 0 HA ILE A 34 7.078 8.265 1.596 1.00 0.00 H new ATOM 0 HB ILE A 34 6.319 5.342 1.450 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.876 5.951 3.956 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.006 7.613 3.415 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.853 4.878 3.322 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.735 5.358 1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.518 6.522 3.181 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.671 6.884 3.450 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.189 7.240 1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.056 5.552 2.334 1.00 0.00 H new ATOM 505 N HIS A 35 8.311 6.263 -0.719 1.00 0.00 N ATOM 506 CA HIS A 35 9.510 5.949 -1.487 1.00 0.00 C ATOM 507 C HIS A 35 9.905 7.121 -2.381 1.00 0.00 C ATOM 508 O HIS A 35 11.061 7.243 -2.789 1.00 0.00 O ATOM 509 CB HIS A 35 9.285 4.698 -2.337 1.00 0.00 C ATOM 510 CG HIS A 35 8.753 3.534 -1.559 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.367 3.043 -0.426 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.658 2.763 -1.757 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.673 2.019 0.039 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.631 1.829 -0.750 1.00 0.00 N ATOM 0 H HIS A 35 7.465 5.797 -1.048 1.00 0.00 H new ATOM 0 HA HIS A 35 10.322 5.760 -0.784 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.589 4.936 -3.142 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.227 4.412 -2.805 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.940 2.863 -2.557 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.917 1.437 0.915 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.921 1.106 -0.631 1.00 0.00 H new ATOM 522 N THR A 36 8.938 7.981 -2.682 1.00 0.00 N ATOM 523 CA THR A 36 9.183 9.142 -3.529 1.00 0.00 C ATOM 524 C THR A 36 9.620 10.344 -2.700 1.00 0.00 C ATOM 525 O THR A 36 10.304 11.238 -3.197 1.00 0.00 O ATOM 526 CB THR A 36 7.930 9.521 -4.341 1.00 0.00 C ATOM 527 OG1 THR A 36 6.966 10.150 -3.489 1.00 0.00 O ATOM 528 CG2 THR A 36 7.314 8.291 -4.991 1.00 0.00 C ATOM 0 H THR A 36 7.977 7.896 -2.352 1.00 0.00 H new ATOM 0 HA THR A 36 9.983 8.868 -4.217 1.00 0.00 H new ATOM 0 HB THR A 36 8.229 10.216 -5.126 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.081 9.827 -2.571 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.431 8.583 -5.559 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.040 7.831 -5.661 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.029 7.576 -4.219 1.00 0.00 H new