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 24 GLN : amide:sc= -0.247 K(o=-0.52,f=-2.9) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.239 USER MOD Set 1.3: A 27 HIS : no HD1:sc= -0.0352 X(o=-0.52,f=-0.49) USER MOD Set 2.1: A 15 CYS SG : rot 0:sc= -0.132 USER MOD Set 2.2: A 18 CYS SG : rot -50:sc= 0.245 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.43 K(o=-7.7,f=-9.9) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -4.38 K(o=-7.7,f=-6.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.91! C(o=-1.9!,f=-4.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.348 USER MOD Single : A 25 LYS NZ :NH3+ -125:sc= -0.151 (180deg=-0.824) USER MOD Single : A 29 ASN : amide:sc= -0.802 K(o=-0.8,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.313 -8.326 -7.746 1.00 0.00 N ATOM 125 CA PRO A 12 8.001 -7.783 -9.071 1.00 0.00 C ATOM 126 C PRO A 12 7.276 -6.444 -8.993 1.00 0.00 C ATOM 127 O PRO A 12 7.610 -5.504 -9.714 1.00 0.00 O ATOM 128 CB PRO A 12 7.090 -8.850 -9.685 1.00 0.00 C ATOM 129 CG PRO A 12 6.472 -9.538 -8.517 1.00 0.00 C ATOM 130 CD PRO A 12 7.508 -9.517 -7.428 1.00 0.00 C ATOM 0 HA PRO A 12 8.901 -7.585 -9.653 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.332 -8.401 -10.327 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.657 -9.548 -10.301 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.562 -9.028 -8.200 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.192 -10.561 -8.770 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.052 -9.442 -6.441 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.113 -10.424 -7.431 1.00 0.00 H new ATOM 138 N TYR A 13 6.283 -6.364 -8.114 1.00 0.00 N ATOM 139 CA TYR A 13 5.510 -5.140 -7.943 1.00 0.00 C ATOM 140 C TYR A 13 5.994 -4.354 -6.729 1.00 0.00 C ATOM 141 O TYR A 13 5.990 -4.860 -5.606 1.00 0.00 O ATOM 142 CB TYR A 13 4.023 -5.468 -7.793 1.00 0.00 C ATOM 143 CG TYR A 13 3.515 -6.459 -8.816 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.169 -6.048 -10.097 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.382 -7.806 -8.501 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.703 -6.950 -11.035 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.919 -8.714 -9.433 1.00 0.00 C ATOM 148 CZ TYR A 13 2.580 -8.282 -10.698 1.00 0.00 C ATOM 149 OH TYR A 13 2.118 -9.183 -11.629 1.00 0.00 O ATOM 0 H TYR A 13 5.995 -7.133 -7.509 1.00 0.00 H new ATOM 0 HA TYR A 13 5.652 -4.524 -8.831 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.847 -5.867 -6.794 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.446 -4.547 -7.875 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.266 -5.006 -10.365 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.645 -8.148 -7.511 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.437 -6.614 -12.026 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.823 -9.758 -9.172 1.00 0.00 H new ATOM 0 HH TYR A 13 2.092 -10.079 -11.232 1.00 0.00 H new ATOM 159 N ILE A 14 6.411 -3.115 -6.963 1.00 0.00 N ATOM 160 CA ILE A 14 6.897 -2.257 -5.889 1.00 0.00 C ATOM 161 C ILE A 14 6.464 -0.811 -6.101 1.00 0.00 C ATOM 162 O ILE A 14 6.701 -0.229 -7.161 1.00 0.00 O ATOM 163 CB ILE A 14 8.432 -2.311 -5.776 1.00 0.00 C ATOM 164 CG1 ILE A 14 8.892 -3.731 -5.441 1.00 0.00 C ATOM 165 CG2 ILE A 14 8.921 -1.328 -4.723 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.380 -3.942 -5.614 1.00 0.00 C ATOM 0 H ILE A 14 6.422 -2.682 -7.887 1.00 0.00 H new ATOM 0 HA ILE A 14 6.460 -2.632 -4.964 1.00 0.00 H new ATOM 0 HB ILE A 14 8.862 -2.028 -6.737 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.618 -3.959 -4.411 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.357 -4.437 -6.077 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.008 -1.378 -4.655 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.621 -0.318 -5.001 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.485 -1.583 -3.757 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.634 -4.971 -5.359 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.657 -3.746 -6.650 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.923 -3.261 -4.958 1.00 0.00 H new ATOM 178 N CYS A 15 5.830 -0.233 -5.087 1.00 0.00 N ATOM 179 CA CYS A 15 5.364 1.146 -5.160 1.00 0.00 C ATOM 180 C CYS A 15 6.540 2.119 -5.141 1.00 0.00 C ATOM 181 O CYS A 15 7.584 1.835 -4.555 1.00 0.00 O ATOM 182 CB CYS A 15 4.418 1.450 -3.997 1.00 0.00 C ATOM 183 SG CYS A 15 3.367 2.915 -4.257 1.00 0.00 S ATOM 0 H CYS A 15 5.627 -0.700 -4.203 1.00 0.00 H new ATOM 0 HA CYS A 15 4.825 1.272 -6.099 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.779 0.583 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.007 1.595 -3.092 1.00 0.00 H new ATOM 0 HG CYS A 15 3.632 3.439 -5.417 1.00 0.00 H new ATOM 188 N ASN A 16 6.362 3.267 -5.787 1.00 0.00 N ATOM 189 CA ASN A 16 7.408 4.281 -5.844 1.00 0.00 C ATOM 190 C ASN A 16 7.034 5.496 -5.000 1.00 0.00 C ATOM 191 O ASN A 16 7.905 6.203 -4.494 1.00 0.00 O ATOM 192 CB ASN A 16 7.654 4.709 -7.293 1.00 0.00 C ATOM 193 CG ASN A 16 8.641 5.855 -7.398 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.446 6.913 -6.798 1.00 0.00 O ATOM 195 ND2 ASN A 16 9.707 5.650 -8.163 1.00 0.00 N ATOM 0 H ASN A 16 5.504 3.518 -6.278 1.00 0.00 H new ATOM 0 HA ASN A 16 8.323 3.847 -5.440 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.028 3.858 -7.862 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.708 5.005 -7.747 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.405 6.385 -8.272 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.827 4.757 -8.641 1.00 0.00 H new ATOM 202 N GLU A 17 5.734 5.731 -4.854 1.00 0.00 N ATOM 203 CA GLU A 17 5.246 6.860 -4.072 1.00 0.00 C ATOM 204 C GLU A 17 5.730 6.772 -2.627 1.00 0.00 C ATOM 205 O GLU A 17 6.282 7.730 -2.085 1.00 0.00 O ATOM 206 CB GLU A 17 3.717 6.910 -4.106 1.00 0.00 C ATOM 207 CG GLU A 17 3.145 7.092 -5.502 1.00 0.00 C ATOM 208 CD GLU A 17 1.801 7.794 -5.496 1.00 0.00 C ATOM 209 OE1 GLU A 17 1.762 8.997 -5.163 1.00 0.00 O ATOM 210 OE2 GLU A 17 0.788 7.140 -5.822 1.00 0.00 O ATOM 0 H GLU A 17 5.000 5.155 -5.267 1.00 0.00 H new ATOM 0 HA GLU A 17 5.643 7.773 -4.515 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.322 5.989 -3.678 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.374 7.728 -3.473 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.848 7.666 -6.106 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.039 6.117 -5.977 1.00 0.00 H new ATOM 217 N CYS A 18 5.520 5.615 -2.009 1.00 0.00 N ATOM 218 CA CYS A 18 5.933 5.399 -0.627 1.00 0.00 C ATOM 219 C CYS A 18 7.168 4.505 -0.562 1.00 0.00 C ATOM 220 O CYS A 18 8.105 4.777 0.187 1.00 0.00 O ATOM 221 CB CYS A 18 4.792 4.770 0.176 1.00 0.00 C ATOM 222 SG CYS A 18 4.161 3.212 -0.525 1.00 0.00 S ATOM 0 H CYS A 18 5.066 4.812 -2.443 1.00 0.00 H new ATOM 0 HA CYS A 18 6.183 6.367 -0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.137 4.585 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.972 5.485 0.243 1.00 0.00 H new ATOM 0 HG CYS A 18 3.907 3.376 -1.789 1.00 0.00 H new ATOM 227 N GLY A 19 7.161 3.437 -1.354 1.00 0.00 N ATOM 228 CA GLY A 19 8.286 2.519 -1.372 1.00 0.00 C ATOM 229 C GLY A 19 7.954 1.184 -0.737 1.00 0.00 C ATOM 230 O GLY A 19 8.726 0.661 0.067 1.00 0.00 O ATOM 0 H GLY A 19 6.397 3.191 -1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.604 2.359 -2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.127 2.969 -0.845 1.00 0.00 H new ATOM 234 N LYS A 20 6.801 0.629 -1.096 1.00 0.00 N ATOM 235 CA LYS A 20 6.368 -0.654 -0.557 1.00 0.00 C ATOM 236 C LYS A 20 6.467 -1.750 -1.613 1.00 0.00 C ATOM 237 O LYS A 20 6.608 -1.467 -2.803 1.00 0.00 O ATOM 238 CB LYS A 20 4.929 -0.555 -0.043 1.00 0.00 C ATOM 239 CG LYS A 20 4.618 -1.523 1.084 1.00 0.00 C ATOM 240 CD LYS A 20 3.293 -1.194 1.752 1.00 0.00 C ATOM 241 CE LYS A 20 3.450 -0.087 2.784 1.00 0.00 C ATOM 242 NZ LYS A 20 3.820 -0.625 4.123 1.00 0.00 N ATOM 0 H LYS A 20 6.149 1.049 -1.759 1.00 0.00 H new ATOM 0 HA LYS A 20 7.027 -0.912 0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.745 0.462 0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.243 -0.741 -0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.587 -2.540 0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.418 -1.490 1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.569 -0.889 0.996 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.895 -2.087 2.233 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.215 0.615 2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.517 0.472 2.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.917 0.160 4.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.078 -1.275 4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.723 -1.136 4.054 1.00 0.00 H new ATOM 256 N SER A 21 6.391 -3.001 -1.170 1.00 0.00 N ATOM 257 CA SER A 21 6.475 -4.139 -2.078 1.00 0.00 C ATOM 258 C SER A 21 5.230 -5.014 -1.968 1.00 0.00 C ATOM 259 O SER A 21 4.601 -5.089 -0.912 1.00 0.00 O ATOM 260 CB SER A 21 7.724 -4.969 -1.774 1.00 0.00 C ATOM 261 OG SER A 21 8.904 -4.240 -2.065 1.00 0.00 O ATOM 0 H SER A 21 6.271 -3.252 -0.189 1.00 0.00 H new ATOM 0 HA SER A 21 6.540 -3.756 -3.097 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.723 -5.262 -0.724 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.706 -5.887 -2.361 1.00 0.00 H new ATOM 0 HG SER A 21 9.688 -4.791 -1.861 1.00 0.00 H new ATOM 267 N PHE A 22 4.881 -5.675 -3.066 1.00 0.00 N ATOM 268 CA PHE A 22 3.711 -6.545 -3.095 1.00 0.00 C ATOM 269 C PHE A 22 3.978 -7.788 -3.939 1.00 0.00 C ATOM 270 O PHE A 22 5.024 -7.905 -4.577 1.00 0.00 O ATOM 271 CB PHE A 22 2.501 -5.790 -3.649 1.00 0.00 C ATOM 272 CG PHE A 22 2.195 -4.521 -2.906 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.406 -4.543 -1.767 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.696 -3.306 -3.346 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.123 -3.377 -1.082 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.416 -2.137 -2.665 1.00 0.00 C ATOM 277 CZ PHE A 22 1.629 -2.172 -1.530 1.00 0.00 C ATOM 0 H PHE A 22 5.391 -5.625 -3.948 1.00 0.00 H new ATOM 0 HA PHE A 22 3.498 -6.859 -2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.679 -5.553 -4.698 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.628 -6.442 -3.613 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.008 -5.482 -1.411 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.313 -3.273 -4.232 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.506 -3.408 -0.196 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.812 -1.197 -3.020 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.410 -1.260 -0.995 1.00 0.00 H new ATOM 287 N ILE A 23 3.025 -8.714 -3.936 1.00 0.00 N ATOM 288 CA ILE A 23 3.157 -9.948 -4.701 1.00 0.00 C ATOM 289 C ILE A 23 2.238 -9.941 -5.918 1.00 0.00 C ATOM 290 O ILE A 23 2.656 -10.279 -7.024 1.00 0.00 O ATOM 291 CB ILE A 23 2.837 -11.182 -3.837 1.00 0.00 C ATOM 292 CG1 ILE A 23 3.770 -11.240 -2.625 1.00 0.00 C ATOM 293 CG2 ILE A 23 2.957 -12.453 -4.665 1.00 0.00 C ATOM 294 CD1 ILE A 23 3.242 -12.099 -1.497 1.00 0.00 C ATOM 0 H ILE A 23 2.153 -8.633 -3.413 1.00 0.00 H new ATOM 0 HA ILE A 23 4.194 -10.005 -5.032 1.00 0.00 H new ATOM 0 HB ILE A 23 1.811 -11.100 -3.478 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.740 -11.625 -2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.934 -10.228 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.728 -13.317 -4.041 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.256 -12.412 -5.499 1.00 0.00 H new ATOM 0 HG23 ILE A 23 3.973 -12.542 -5.049 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.954 -12.094 -0.672 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.287 -11.702 -1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.104 -13.121 -1.851 1.00 0.00 H new ATOM 306 N GLN A 24 0.985 -9.552 -5.704 1.00 0.00 N ATOM 307 CA GLN A 24 0.007 -9.501 -6.785 1.00 0.00 C ATOM 308 C GLN A 24 -0.033 -8.113 -7.416 1.00 0.00 C ATOM 309 O GLN A 24 0.358 -7.124 -6.794 1.00 0.00 O ATOM 310 CB GLN A 24 -1.381 -9.878 -6.264 1.00 0.00 C ATOM 311 CG GLN A 24 -2.285 -10.484 -7.325 1.00 0.00 C ATOM 312 CD GLN A 24 -3.691 -10.736 -6.818 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.164 -10.063 -5.902 1.00 0.00 O ATOM 314 NE2 GLN A 24 -4.369 -11.711 -7.413 1.00 0.00 N ATOM 0 H GLN A 24 0.623 -9.268 -4.794 1.00 0.00 H new ATOM 0 HA GLN A 24 0.308 -10.219 -7.548 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.272 -10.587 -5.443 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.860 -8.989 -5.855 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.327 -9.816 -8.186 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.854 -11.423 -7.671 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.938 -12.244 -8.169 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.320 -11.927 -7.114 1.00 0.00 H new ATOM 323 N LYS A 25 -0.509 -8.045 -8.655 1.00 0.00 N ATOM 324 CA LYS A 25 -0.602 -6.779 -9.371 1.00 0.00 C ATOM 325 C LYS A 25 -1.747 -5.930 -8.828 1.00 0.00 C ATOM 326 O LYS A 25 -1.581 -4.737 -8.573 1.00 0.00 O ATOM 327 CB LYS A 25 -0.803 -7.029 -10.867 1.00 0.00 C ATOM 328 CG LYS A 25 -1.136 -5.774 -11.655 1.00 0.00 C ATOM 329 CD LYS A 25 0.121 -5.043 -12.096 1.00 0.00 C ATOM 330 CE LYS A 25 0.597 -5.524 -13.458 1.00 0.00 C ATOM 331 NZ LYS A 25 1.964 -5.026 -13.776 1.00 0.00 N ATOM 0 H LYS A 25 -0.837 -8.853 -9.184 1.00 0.00 H new ATOM 0 HA LYS A 25 0.332 -6.236 -9.222 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.103 -7.475 -11.277 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.605 -7.755 -11.001 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.730 -6.039 -12.530 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.748 -5.111 -11.044 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.075 -3.971 -12.136 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.909 -5.196 -11.359 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.593 -6.614 -13.480 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.100 -5.188 -14.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.947 -4.523 -14.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.280 -4.376 -13.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.621 -5.830 -13.836 1.00 0.00 H new ATOM 345 N SER A 26 -2.909 -6.552 -8.653 1.00 0.00 N ATOM 346 CA SER A 26 -4.082 -5.853 -8.143 1.00 0.00 C ATOM 347 C SER A 26 -3.788 -5.217 -6.788 1.00 0.00 C ATOM 348 O SER A 26 -4.218 -4.097 -6.509 1.00 0.00 O ATOM 349 CB SER A 26 -5.264 -6.817 -8.021 1.00 0.00 C ATOM 350 OG SER A 26 -4.989 -7.845 -7.085 1.00 0.00 O ATOM 0 H SER A 26 -3.063 -7.539 -8.857 1.00 0.00 H new ATOM 0 HA SER A 26 -4.339 -5.063 -8.848 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.154 -6.269 -7.713 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.481 -7.256 -8.995 1.00 0.00 H new ATOM 0 HG SER A 26 -5.760 -8.447 -7.024 1.00 0.00 H new ATOM 356 N HIS A 27 -3.053 -5.939 -5.949 1.00 0.00 N ATOM 357 CA HIS A 27 -2.700 -5.446 -4.622 1.00 0.00 C ATOM 358 C HIS A 27 -2.012 -4.088 -4.713 1.00 0.00 C ATOM 359 O HIS A 27 -2.358 -3.155 -3.986 1.00 0.00 O ATOM 360 CB HIS A 27 -1.789 -6.446 -3.909 1.00 0.00 C ATOM 361 CG HIS A 27 -2.534 -7.470 -3.109 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.961 -8.178 -2.074 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.814 -7.902 -3.195 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.856 -9.003 -1.559 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.989 -8.854 -2.222 1.00 0.00 N ATOM 0 H HIS A 27 -2.690 -6.868 -6.164 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.619 -5.330 -4.048 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.171 -6.954 -4.649 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.113 -5.903 -3.249 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.559 -7.561 -3.899 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.690 -9.683 -0.737 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.854 -9.364 -2.040 1.00 0.00 H new ATOM 373 N LEU A 28 -1.036 -3.983 -5.608 1.00 0.00 N ATOM 374 CA LEU A 28 -0.299 -2.738 -5.793 1.00 0.00 C ATOM 375 C LEU A 28 -1.177 -1.677 -6.448 1.00 0.00 C ATOM 376 O LEU A 28 -1.360 -0.588 -5.906 1.00 0.00 O ATOM 377 CB LEU A 28 0.948 -2.982 -6.646 1.00 0.00 C ATOM 378 CG LEU A 28 1.674 -1.734 -7.146 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.666 -1.240 -6.104 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.380 -2.019 -8.464 1.00 0.00 C ATOM 0 H LEU A 28 -0.737 -4.745 -6.217 1.00 0.00 H new ATOM 0 HA LEU A 28 0.005 -2.376 -4.811 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.651 -3.578 -6.064 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.661 -3.581 -7.510 1.00 0.00 H new ATOM 0 HG LEU A 28 0.935 -0.951 -7.315 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.174 -0.351 -6.478 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.135 -0.995 -5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.401 -2.020 -5.903 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.892 -1.119 -8.805 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.108 -2.818 -8.322 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.647 -2.325 -9.211 1.00 0.00 H new ATOM 392 N ASN A 29 -1.719 -2.004 -7.617 1.00 0.00 N ATOM 393 CA ASN A 29 -2.579 -1.079 -8.346 1.00 0.00 C ATOM 394 C ASN A 29 -3.703 -0.563 -7.452 1.00 0.00 C ATOM 395 O ASN A 29 -4.214 0.539 -7.653 1.00 0.00 O ATOM 396 CB ASN A 29 -3.168 -1.764 -9.581 1.00 0.00 C ATOM 397 CG ASN A 29 -2.292 -1.597 -10.807 1.00 0.00 C ATOM 398 OD1 ASN A 29 -2.666 -0.919 -11.764 1.00 0.00 O ATOM 399 ND2 ASN A 29 -1.118 -2.219 -10.784 1.00 0.00 N ATOM 0 H ASN A 29 -1.578 -2.902 -8.079 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.973 -0.231 -8.664 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.302 -2.826 -9.375 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.156 -1.352 -9.785 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.486 -2.145 -11.581 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.849 -2.771 -9.969 1.00 0.00 H new ATOM 406 N ARG A 30 -4.083 -1.367 -6.464 1.00 0.00 N ATOM 407 CA ARG A 30 -5.147 -0.993 -5.540 1.00 0.00 C ATOM 408 C ARG A 30 -4.583 -0.237 -4.340 1.00 0.00 C ATOM 409 O ARG A 30 -5.318 0.431 -3.613 1.00 0.00 O ATOM 410 CB ARG A 30 -5.900 -2.236 -5.065 1.00 0.00 C ATOM 411 CG ARG A 30 -6.766 -1.993 -3.840 1.00 0.00 C ATOM 412 CD ARG A 30 -7.969 -2.922 -3.814 1.00 0.00 C ATOM 413 NE ARG A 30 -8.952 -2.519 -2.812 1.00 0.00 N ATOM 414 CZ ARG A 30 -10.192 -2.993 -2.766 1.00 0.00 C ATOM 415 NH1 ARG A 30 -10.598 -3.883 -3.660 1.00 0.00 N ATOM 416 NH2 ARG A 30 -11.027 -2.577 -1.823 1.00 0.00 N ATOM 0 H ARG A 30 -3.670 -2.282 -6.283 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.839 -0.338 -6.068 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.529 -2.602 -5.877 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.180 -3.023 -4.840 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.172 -2.140 -2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.105 -0.957 -3.833 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.439 -2.934 -4.798 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.637 -3.939 -3.607 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.671 -1.836 -2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.958 -4.206 -4.386 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.551 -4.245 -3.622 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.717 -1.893 -1.133 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.979 -2.941 -1.788 1.00 0.00 H new ATOM 430 N HIS A 31 -3.274 -0.347 -4.140 1.00 0.00 N ATOM 431 CA HIS A 31 -2.611 0.326 -3.028 1.00 0.00 C ATOM 432 C HIS A 31 -2.172 1.731 -3.428 1.00 0.00 C ATOM 433 O HIS A 31 -2.444 2.702 -2.721 1.00 0.00 O ATOM 434 CB HIS A 31 -1.402 -0.486 -2.561 1.00 0.00 C ATOM 435 CG HIS A 31 -0.326 0.349 -1.938 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.166 0.476 -0.574 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.650 1.099 -2.501 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.860 1.270 -0.325 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.373 1.661 -1.477 1.00 0.00 N ATOM 0 H HIS A 31 -2.651 -0.895 -4.733 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.323 0.407 -2.207 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.733 -1.234 -1.841 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.986 -1.025 -3.412 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.827 1.231 -3.558 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.218 1.551 0.654 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.176 2.280 -1.589 1.00 0.00 H new ATOM 447 N ARG A 32 -1.490 1.832 -4.565 1.00 0.00 N ATOM 448 CA ARG A 32 -1.012 3.118 -5.057 1.00 0.00 C ATOM 449 C ARG A 32 -2.098 4.183 -4.942 1.00 0.00 C ATOM 450 O ARG A 32 -1.811 5.352 -4.683 1.00 0.00 O ATOM 451 CB ARG A 32 -0.557 2.994 -6.512 1.00 0.00 C ATOM 452 CG ARG A 32 0.766 2.263 -6.677 1.00 0.00 C ATOM 453 CD ARG A 32 0.960 1.775 -8.104 1.00 0.00 C ATOM 454 NE ARG A 32 1.129 2.881 -9.042 1.00 0.00 N ATOM 455 CZ ARG A 32 2.273 3.534 -9.210 1.00 0.00 C ATOM 456 NH1 ARG A 32 3.344 3.194 -8.506 1.00 0.00 N ATOM 457 NH2 ARG A 32 2.348 4.530 -10.084 1.00 0.00 N ATOM 0 H ARG A 32 -1.257 1.039 -5.162 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.164 3.421 -4.442 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.325 2.470 -7.081 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.467 3.992 -6.942 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.586 2.927 -6.404 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.802 1.415 -5.993 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.834 1.125 -8.149 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.100 1.175 -8.402 1.00 0.00 H new ATOM 0 HE ARG A 32 0.324 3.168 -9.599 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.290 2.429 -7.833 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.221 3.697 -8.637 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.526 4.795 -10.627 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.227 5.031 -10.212 1.00 0.00 H new ATOM 471 N ARG A 33 -3.347 3.770 -5.136 1.00 0.00 N ATOM 472 CA ARG A 33 -4.476 4.689 -5.056 1.00 0.00 C ATOM 473 C ARG A 33 -4.423 5.504 -3.767 1.00 0.00 C ATOM 474 O ARG A 33 -4.609 6.721 -3.783 1.00 0.00 O ATOM 475 CB ARG A 33 -5.795 3.917 -5.130 1.00 0.00 C ATOM 476 CG ARG A 33 -5.709 2.642 -5.953 1.00 0.00 C ATOM 477 CD ARG A 33 -7.045 2.302 -6.594 1.00 0.00 C ATOM 478 NE ARG A 33 -7.274 3.063 -7.819 1.00 0.00 N ATOM 479 CZ ARG A 33 -6.758 2.732 -8.997 1.00 0.00 C ATOM 480 NH1 ARG A 33 -5.987 1.659 -9.109 1.00 0.00 N ATOM 481 NH2 ARG A 33 -7.012 3.475 -10.067 1.00 0.00 N ATOM 0 H ARG A 33 -3.602 2.806 -5.349 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.416 5.374 -5.902 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.116 3.666 -4.119 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.561 4.564 -5.557 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.951 2.758 -6.728 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.389 1.817 -5.316 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.079 1.236 -6.818 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.849 2.504 -5.886 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.863 3.894 -7.767 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.789 1.085 -8.289 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.592 1.407 -10.015 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.604 4.301 -9.985 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.615 3.220 -10.971 1.00 0.00 H new ATOM 495 N ILE A 34 -4.170 4.825 -2.653 1.00 0.00 N ATOM 496 CA ILE A 34 -4.092 5.486 -1.357 1.00 0.00 C ATOM 497 C ILE A 34 -3.498 6.884 -1.488 1.00 0.00 C ATOM 498 O ILE A 34 -3.985 7.838 -0.879 1.00 0.00 O ATOM 499 CB ILE A 34 -3.246 4.673 -0.359 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.765 4.747 -0.734 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.717 3.226 -0.323 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.897 3.776 0.037 1.00 0.00 C ATOM 0 H ILE A 34 -4.016 3.817 -2.622 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.112 5.560 -0.980 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.371 5.101 0.635 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.658 4.549 -1.801 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.405 5.761 -0.560 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.110 2.663 0.386 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.762 3.191 -0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.617 2.786 -1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.140 3.884 -0.280 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.974 3.987 1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.231 2.757 -0.156 1.00 0.00 H new ATOM 514 N HIS A 35 -2.442 7.001 -2.287 1.00 0.00 N ATOM 515 CA HIS A 35 -1.782 8.284 -2.500 1.00 0.00 C ATOM 516 C HIS A 35 -2.662 9.217 -3.326 1.00 0.00 C ATOM 517 O HIS A 35 -3.083 10.273 -2.851 1.00 0.00 O ATOM 518 CB HIS A 35 -0.438 8.080 -3.201 1.00 0.00 C ATOM 519 CG HIS A 35 0.388 6.982 -2.604 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.783 6.970 -1.283 1.00 0.00 N ATOM 521 CD2 HIS A 35 0.891 5.853 -3.156 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.496 5.883 -1.049 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.576 5.188 -2.169 1.00 0.00 N ATOM 0 H HIS A 35 -2.025 6.223 -2.798 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.610 8.742 -1.526 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.616 7.858 -4.253 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.128 9.011 -3.163 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.775 5.535 -4.181 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.938 5.609 -0.103 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.067 4.301 -2.283 1.00 0.00 H new