USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 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 Single : A 15 ASN : amide:sc= -0.981 K(o=-0.98,f=-0.47) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.00304) USER MOD Single : A 17 THR OG1 : rot 150:sc= 0.0811 USER MOD Single : A 21 LYS NZ :NH3+ 153:sc= 0.389 (180deg=-1.16) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 0:sc= -0.0631 USER MOD Single : A 26 ASN : amide:sc= -6.2! C(o=-6.2!,f=-10!) USER MOD Single : A 29 THR OG1 : rot -150:sc= -0.614 USER MOD Single : A 32 SER OG : rot 39:sc= 0.126 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 6.204 -0.275 -1.974 1.00 0.00 N ATOM 111 CA ILE A 11 6.725 -0.148 -0.618 1.00 0.00 C ATOM 112 C ILE A 11 5.927 0.874 0.184 1.00 0.00 C ATOM 113 O ILE A 11 6.264 1.180 1.327 1.00 0.00 O ATOM 114 CB ILE A 11 8.209 0.264 -0.622 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.993 -0.580 -1.629 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.801 0.122 0.772 1.00 0.00 C ATOM 117 CD1 ILE A 11 10.177 0.142 -2.230 1.00 0.00 C ATOM 0 HA ILE A 11 6.630 -1.128 -0.150 1.00 0.00 H new ATOM 0 HB ILE A 11 8.280 1.310 -0.921 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.343 -1.487 -1.136 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.322 -0.891 -2.430 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.850 0.417 0.753 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.256 0.763 1.466 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.721 -0.915 1.097 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.685 -0.516 -2.934 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.832 1.035 -2.752 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.868 0.429 -1.438 1.00 0.00 H new ATOM 129 N TRP A 12 4.867 1.396 -0.423 1.00 0.00 N ATOM 130 CA TRP A 12 4.019 2.383 0.236 1.00 0.00 C ATOM 131 C TRP A 12 3.077 1.714 1.231 1.00 0.00 C ATOM 132 O TRP A 12 2.856 0.504 1.175 1.00 0.00 O ATOM 133 CB TRP A 12 3.213 3.166 -0.801 1.00 0.00 C ATOM 134 CG TRP A 12 4.062 4.027 -1.686 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.932 3.605 -2.649 1.00 0.00 C ATOM 136 CD2 TRP A 12 4.122 5.458 -1.687 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.529 4.687 -3.250 1.00 0.00 N ATOM 138 CE2 TRP A 12 5.049 5.835 -2.679 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.481 6.457 -0.949 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.351 7.167 -2.948 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.781 7.779 -1.217 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.708 8.125 -2.210 1.00 0.00 C ATOM 0 H TRP A 12 4.574 1.153 -1.369 1.00 0.00 H new ATOM 0 HA TRP A 12 4.663 3.073 0.782 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.651 2.465 -1.419 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.485 3.793 -0.287 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.123 2.573 -2.902 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.218 4.642 -4.000 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.764 6.200 -0.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 6.067 7.435 -3.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.293 8.559 -0.652 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.919 9.168 -2.397 1.00 0.00 H new ATOM 153 N VAL A 13 2.523 2.508 2.142 1.00 0.00 N ATOM 154 CA VAL A 13 1.603 1.992 3.149 1.00 0.00 C ATOM 155 C VAL A 13 0.190 2.515 2.921 1.00 0.00 C ATOM 156 O VAL A 13 -0.001 3.661 2.515 1.00 0.00 O ATOM 157 CB VAL A 13 2.057 2.373 4.571 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.230 1.633 5.612 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.540 2.085 4.753 1.00 0.00 C ATOM 0 H VAL A 13 2.695 3.511 2.203 1.00 0.00 H new ATOM 0 HA VAL A 13 1.605 0.906 3.054 1.00 0.00 H new ATOM 0 HB VAL A 13 1.899 3.443 4.709 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.565 1.915 6.610 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.178 1.895 5.495 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.353 0.558 5.478 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.843 2.360 5.763 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.726 1.023 4.595 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.115 2.665 4.031 1.00 0.00 H new ATOM 169 N GLU A 14 -0.799 1.666 3.186 1.00 0.00 N ATOM 170 CA GLU A 14 -2.196 2.044 3.009 1.00 0.00 C ATOM 171 C GLU A 14 -2.738 2.726 4.262 1.00 0.00 C ATOM 172 O GLU A 14 -2.710 2.158 5.352 1.00 0.00 O ATOM 173 CB GLU A 14 -3.042 0.811 2.679 1.00 0.00 C ATOM 174 CG GLU A 14 -4.398 1.147 2.082 1.00 0.00 C ATOM 175 CD GLU A 14 -4.978 0.003 1.273 1.00 0.00 C ATOM 176 OE1 GLU A 14 -4.438 -0.288 0.186 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.972 -0.601 1.728 1.00 0.00 O ATOM 0 H GLU A 14 -0.658 0.714 3.523 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.254 2.749 2.179 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.493 0.180 1.980 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.189 0.227 3.588 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.089 1.408 2.883 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.303 2.026 1.445 1.00 0.00 H new ATOM 184 N ASN A 15 -3.231 3.949 4.096 1.00 0.00 N ATOM 185 CA ASN A 15 -3.778 4.711 5.212 1.00 0.00 C ATOM 186 C ASN A 15 -4.986 5.532 4.771 1.00 0.00 C ATOM 187 O ASN A 15 -5.316 5.584 3.585 1.00 0.00 O ATOM 188 CB ASN A 15 -2.709 5.632 5.802 1.00 0.00 C ATOM 189 CG ASN A 15 -1.416 4.899 6.103 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.273 4.278 7.157 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.467 4.968 5.177 1.00 0.00 N ATOM 0 H ASN A 15 -3.263 4.433 3.199 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.101 4.005 5.977 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.509 6.445 5.104 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.089 6.085 6.718 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.425 4.495 5.324 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.629 5.494 4.318 1.00 0.00 H new ATOM 198 N LYS A 16 -5.642 6.174 5.731 1.00 0.00 N ATOM 199 CA LYS A 16 -6.813 6.994 5.443 1.00 0.00 C ATOM 200 C LYS A 16 -6.790 8.280 6.263 1.00 0.00 C ATOM 201 O LYS A 16 -6.779 8.244 7.494 1.00 0.00 O ATOM 202 CB LYS A 16 -8.095 6.212 5.737 1.00 0.00 C ATOM 203 CG LYS A 16 -9.363 7.019 5.516 1.00 0.00 C ATOM 204 CD LYS A 16 -9.987 6.718 4.164 1.00 0.00 C ATOM 205 CE LYS A 16 -11.028 5.614 4.263 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.311 6.111 4.833 1.00 0.00 N ATOM 0 H LYS A 16 -5.382 6.142 6.717 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.790 7.257 4.385 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.123 5.325 5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.070 5.865 6.770 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.080 6.796 6.306 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.135 8.083 5.584 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.450 7.621 3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.208 6.423 3.460 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.209 5.195 3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.643 4.806 4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.832 5.318 5.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.113 6.826 5.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.885 6.537 4.077 1.00 0.00 H new ATOM 220 N THR A 17 -6.785 9.417 5.573 1.00 0.00 N ATOM 221 CA THR A 17 -6.765 10.714 6.237 1.00 0.00 C ATOM 222 C THR A 17 -7.873 10.816 7.279 1.00 0.00 C ATOM 223 O THR A 17 -8.892 10.129 7.205 1.00 0.00 O ATOM 224 CB THR A 17 -6.919 11.865 5.226 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.301 12.057 4.908 1.00 0.00 O ATOM 226 CG2 THR A 17 -6.135 11.577 3.954 1.00 0.00 C ATOM 0 H THR A 17 -6.795 9.465 4.554 1.00 0.00 H new ATOM 0 HA THR A 17 -5.797 10.801 6.731 1.00 0.00 H new ATOM 0 HB THR A 17 -6.522 12.773 5.680 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.459 13.000 4.691 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.259 12.404 3.255 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.078 11.462 4.196 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.505 10.658 3.499 1.00 0.00 H new ATOM 234 N PRO A 18 -7.674 11.695 8.272 1.00 0.00 N ATOM 235 CA PRO A 18 -8.647 11.908 9.348 1.00 0.00 C ATOM 236 C PRO A 18 -9.911 12.604 8.855 1.00 0.00 C ATOM 237 O PRO A 18 -10.766 12.996 9.650 1.00 0.00 O ATOM 238 CB PRO A 18 -7.894 12.803 10.335 1.00 0.00 C ATOM 239 CG PRO A 18 -6.880 13.512 9.506 1.00 0.00 C ATOM 240 CD PRO A 18 -6.483 12.547 8.423 1.00 0.00 C ATOM 0 HA PRO A 18 -8.990 10.968 9.780 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.567 13.507 10.824 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.421 12.215 11.121 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.294 14.427 9.081 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.018 13.801 10.107 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.238 13.063 7.495 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.606 11.965 8.705 1.00 0.00 H new ATOM 248 N ASP A 19 -10.025 12.752 7.540 1.00 0.00 N ATOM 249 CA ASP A 19 -11.187 13.399 6.941 1.00 0.00 C ATOM 250 C ASP A 19 -12.040 12.390 6.181 1.00 0.00 C ATOM 251 O ASP A 19 -13.231 12.607 5.964 1.00 0.00 O ATOM 252 CB ASP A 19 -10.744 14.522 6.001 1.00 0.00 C ATOM 253 CG ASP A 19 -11.795 15.605 5.856 1.00 0.00 C ATOM 254 OD1 ASP A 19 -12.719 15.429 5.035 1.00 0.00 O ATOM 255 OD2 ASP A 19 -11.692 16.628 6.564 1.00 0.00 O ATOM 0 H ASP A 19 -9.327 12.433 6.868 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.789 13.824 7.744 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.821 14.964 6.377 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.520 14.103 5.020 1.00 0.00 H new ATOM 260 N GLY A 20 -11.422 11.283 5.779 1.00 0.00 N ATOM 261 CA GLY A 20 -12.140 10.256 5.046 1.00 0.00 C ATOM 262 C GLY A 20 -11.622 10.083 3.633 1.00 0.00 C ATOM 263 O GLY A 20 -12.397 10.074 2.676 1.00 0.00 O ATOM 0 H GLY A 20 -10.437 11.079 5.948 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.057 9.309 5.579 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.199 10.511 5.013 1.00 0.00 H new ATOM 267 N LYS A 21 -10.307 9.948 3.498 1.00 0.00 N ATOM 268 CA LYS A 21 -9.684 9.775 2.192 1.00 0.00 C ATOM 269 C LYS A 21 -8.486 8.836 2.279 1.00 0.00 C ATOM 270 O LYS A 21 -7.523 9.107 2.996 1.00 0.00 O ATOM 271 CB LYS A 21 -9.244 11.130 1.629 1.00 0.00 C ATOM 272 CG LYS A 21 -10.393 11.970 1.100 1.00 0.00 C ATOM 273 CD LYS A 21 -10.935 12.909 2.166 1.00 0.00 C ATOM 274 CE LYS A 21 -10.106 14.181 2.260 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.926 15.346 2.693 1.00 0.00 N ATOM 0 H LYS A 21 -9.651 9.955 4.279 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.422 9.332 1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.726 11.688 2.410 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.526 10.965 0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.056 12.550 0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.192 11.316 0.750 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.970 13.164 1.936 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.938 12.403 3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.288 14.030 2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.656 14.394 1.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.318 16.038 3.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.364 15.790 1.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.669 15.024 3.345 1.00 0.00 H new ATOM 289 N VAL A 22 -8.551 7.731 1.544 1.00 0.00 N ATOM 290 CA VAL A 22 -7.470 6.752 1.536 1.00 0.00 C ATOM 291 C VAL A 22 -6.261 7.275 0.768 1.00 0.00 C ATOM 292 O VAL A 22 -6.383 7.725 -0.371 1.00 0.00 O ATOM 293 CB VAL A 22 -7.923 5.419 0.913 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.721 4.608 0.453 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.764 4.627 1.903 1.00 0.00 C ATOM 0 H VAL A 22 -9.341 7.491 0.946 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.191 6.581 2.576 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.539 5.637 0.040 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.061 3.669 0.016 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.163 5.175 -0.293 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.076 4.398 1.306 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.076 3.688 1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.175 4.418 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.645 5.207 2.177 1.00 0.00 H new ATOM 305 N TYR A 23 -5.093 7.210 1.399 1.00 0.00 N ATOM 306 CA TYR A 23 -3.861 7.679 0.776 1.00 0.00 C ATOM 307 C TYR A 23 -2.738 6.663 0.958 1.00 0.00 C ATOM 308 O TYR A 23 -2.920 5.628 1.599 1.00 0.00 O ATOM 309 CB TYR A 23 -3.446 9.027 1.367 1.00 0.00 C ATOM 310 CG TYR A 23 -3.075 8.956 2.831 1.00 0.00 C ATOM 311 CD1 TYR A 23 -4.032 8.675 3.798 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.767 9.171 3.248 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.698 8.611 5.137 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.423 9.107 4.584 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.393 8.827 5.526 1.00 0.00 C ATOM 316 OH TYR A 23 -2.055 8.764 6.858 1.00 0.00 O ATOM 0 H TYR A 23 -4.974 6.837 2.341 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.047 7.801 -0.291 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.597 9.416 0.804 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.264 9.737 1.242 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.055 8.504 3.498 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.006 9.392 2.514 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.455 8.393 5.875 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.401 9.275 4.890 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.096 8.939 6.961 1.00 0.00 H new ATOM 326 N TYR A 24 -1.576 6.967 0.390 1.00 0.00 N ATOM 327 CA TYR A 24 -0.423 6.081 0.488 1.00 0.00 C ATOM 328 C TYR A 24 0.790 6.824 1.042 1.00 0.00 C ATOM 329 O TYR A 24 1.082 7.948 0.636 1.00 0.00 O ATOM 330 CB TYR A 24 -0.090 5.489 -0.883 1.00 0.00 C ATOM 331 CG TYR A 24 -1.180 4.603 -1.441 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.695 3.550 -0.696 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.696 4.819 -2.713 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.691 2.737 -1.202 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.692 4.013 -3.227 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.186 2.972 -2.468 1.00 0.00 C ATOM 337 OH TYR A 24 -4.179 2.165 -2.976 1.00 0.00 O ATOM 0 H TYR A 24 -1.408 7.820 -0.143 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.676 5.272 1.174 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.100 6.302 -1.584 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.832 4.912 -0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.310 3.363 0.296 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.311 5.632 -3.310 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.080 1.922 -0.610 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.082 4.196 -4.217 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.416 2.466 -3.878 1.00 0.00 H new ATOM 347 N TYR A 25 1.492 6.185 1.971 1.00 0.00 N ATOM 348 CA TYR A 25 2.672 6.784 2.583 1.00 0.00 C ATOM 349 C TYR A 25 3.927 5.986 2.245 1.00 0.00 C ATOM 350 O TYR A 25 3.981 4.774 2.459 1.00 0.00 O ATOM 351 CB TYR A 25 2.499 6.865 4.101 1.00 0.00 C ATOM 352 CG TYR A 25 3.783 7.168 4.841 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.684 6.157 5.150 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.094 8.464 5.230 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.858 6.428 5.827 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.266 8.746 5.906 1.00 0.00 C ATOM 357 CZ TYR A 25 6.145 7.724 6.202 1.00 0.00 C ATOM 358 OH TYR A 25 7.313 7.999 6.875 1.00 0.00 O ATOM 0 H TYR A 25 1.265 5.253 2.317 1.00 0.00 H new ATOM 0 HA TYR A 25 2.786 7.791 2.182 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.764 7.636 4.334 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.095 5.920 4.463 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.463 5.141 4.856 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.408 9.266 5.000 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.547 5.630 6.061 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.493 9.760 6.201 1.00 0.00 H new ATOM 0 HH TYR A 25 7.819 7.170 7.005 1.00 0.00 H new ATOM 368 N ASN A 26 4.933 6.673 1.715 1.00 0.00 N ATOM 369 CA ASN A 26 6.189 6.028 1.346 1.00 0.00 C ATOM 370 C ASN A 26 7.123 5.931 2.547 1.00 0.00 C ATOM 371 O ASN A 26 7.319 6.904 3.274 1.00 0.00 O ATOM 372 CB ASN A 26 6.870 6.802 0.215 1.00 0.00 C ATOM 373 CG ASN A 26 7.703 5.904 -0.679 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.874 6.181 -0.938 1.00 0.00 O ATOM 375 ND2 ASN A 26 7.101 4.820 -1.155 1.00 0.00 N ATOM 0 H ASN A 26 4.904 7.676 1.531 1.00 0.00 H new ATOM 0 HA ASN A 26 5.964 5.019 1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.112 7.305 -0.385 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.506 7.578 0.641 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.611 4.178 -1.761 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.128 4.630 -0.914 1.00 0.00 H new ATOM 382 N ALA A 27 7.699 4.751 2.748 1.00 0.00 N ATOM 383 CA ALA A 27 8.617 4.528 3.859 1.00 0.00 C ATOM 384 C ALA A 27 10.042 4.913 3.480 1.00 0.00 C ATOM 385 O ALA A 27 10.929 4.963 4.333 1.00 0.00 O ATOM 386 CB ALA A 27 8.561 3.073 4.304 1.00 0.00 C ATOM 0 H ALA A 27 7.547 3.934 2.156 1.00 0.00 H new ATOM 0 HA ALA A 27 8.307 5.163 4.689 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.251 2.920 5.134 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.548 2.829 4.624 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.844 2.427 3.473 1.00 0.00 H new ATOM 392 N ARG A 28 10.256 5.184 2.196 1.00 0.00 N ATOM 393 CA ARG A 28 11.576 5.563 1.705 1.00 0.00 C ATOM 394 C ARG A 28 11.775 7.073 1.794 1.00 0.00 C ATOM 395 O ARG A 28 12.802 7.547 2.281 1.00 0.00 O ATOM 396 CB ARG A 28 11.757 5.098 0.259 1.00 0.00 C ATOM 397 CG ARG A 28 13.186 5.224 -0.246 1.00 0.00 C ATOM 398 CD ARG A 28 13.473 6.625 -0.761 1.00 0.00 C ATOM 399 NE ARG A 28 14.810 6.733 -1.336 1.00 0.00 N ATOM 400 CZ ARG A 28 15.115 6.337 -2.568 1.00 0.00 C ATOM 401 NH1 ARG A 28 14.181 5.811 -3.348 1.00 0.00 N ATOM 402 NH2 ARG A 28 16.355 6.469 -3.020 1.00 0.00 N ATOM 0 H ARG A 28 9.533 5.148 1.478 1.00 0.00 H new ATOM 0 HA ARG A 28 12.324 5.078 2.332 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.442 4.058 0.179 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.100 5.681 -0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.880 4.982 0.559 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.357 4.500 -1.043 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.732 6.893 -1.514 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.371 7.339 0.056 1.00 0.00 H new ATOM 0 HE ARG A 28 15.551 7.134 -0.761 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.226 5.710 -3.003 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.417 5.508 -4.293 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.075 6.874 -2.422 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.588 6.165 -3.965 1.00 0.00 H new ATOM 416 N THR A 29 10.786 7.825 1.320 1.00 0.00 N ATOM 417 CA THR A 29 10.854 9.280 1.344 1.00 0.00 C ATOM 418 C THR A 29 10.076 9.847 2.526 1.00 0.00 C ATOM 419 O THR A 29 10.269 11.000 2.914 1.00 0.00 O ATOM 420 CB THR A 29 10.302 9.890 0.042 1.00 0.00 C ATOM 421 OG1 THR A 29 8.898 10.135 0.171 1.00 0.00 O ATOM 422 CG2 THR A 29 10.553 8.963 -1.138 1.00 0.00 C ATOM 0 H THR A 29 9.929 7.450 0.915 1.00 0.00 H new ATOM 0 HA THR A 29 11.907 9.545 1.443 1.00 0.00 H new ATOM 0 HB THR A 29 10.819 10.832 -0.139 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.470 10.056 -0.707 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.155 9.415 -2.047 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.625 8.802 -1.253 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.059 8.007 -0.961 1.00 0.00 H new ATOM 430 N ARG A 30 9.197 9.030 3.097 1.00 0.00 N ATOM 431 CA ARG A 30 8.389 9.451 4.235 1.00 0.00 C ATOM 432 C ARG A 30 7.426 10.565 3.836 1.00 0.00 C ATOM 433 O ARG A 30 7.154 11.473 4.620 1.00 0.00 O ATOM 434 CB ARG A 30 9.289 9.927 5.378 1.00 0.00 C ATOM 435 CG ARG A 30 10.327 8.900 5.804 1.00 0.00 C ATOM 436 CD ARG A 30 11.390 9.521 6.696 1.00 0.00 C ATOM 437 NE ARG A 30 10.861 9.874 8.012 1.00 0.00 N ATOM 438 CZ ARG A 30 10.707 9.000 9.000 1.00 0.00 C ATOM 439 NH1 ARG A 30 11.039 7.729 8.824 1.00 0.00 N ATOM 440 NH2 ARG A 30 10.220 9.398 10.169 1.00 0.00 N ATOM 0 H ARG A 30 9.026 8.072 2.790 1.00 0.00 H new ATOM 0 HA ARG A 30 7.807 8.593 4.572 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.798 10.841 5.072 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.668 10.181 6.237 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.837 8.084 6.334 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.798 8.469 4.921 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.218 8.822 6.814 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.791 10.413 6.215 1.00 0.00 H new ATOM 0 HE ARG A 30 10.596 10.844 8.181 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.414 7.419 7.927 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.919 7.061 9.585 1.00 0.00 H new ATOM 0 HH21 ARG A 30 9.964 10.375 10.309 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.102 8.726 10.928 1.00 0.00 H new ATOM 454 N GLU A 31 6.913 10.485 2.612 1.00 0.00 N ATOM 455 CA GLU A 31 5.980 11.487 2.110 1.00 0.00 C ATOM 456 C GLU A 31 4.560 10.931 2.057 1.00 0.00 C ATOM 457 O GLU A 31 4.339 9.742 2.286 1.00 0.00 O ATOM 458 CB GLU A 31 6.406 11.961 0.719 1.00 0.00 C ATOM 459 CG GLU A 31 7.445 13.070 0.745 1.00 0.00 C ATOM 460 CD GLU A 31 6.930 14.337 1.399 1.00 0.00 C ATOM 461 OE1 GLU A 31 5.984 14.944 0.854 1.00 0.00 O ATOM 462 OE2 GLU A 31 7.472 14.720 2.456 1.00 0.00 O ATOM 0 H GLU A 31 7.127 9.738 1.951 1.00 0.00 H new ATOM 0 HA GLU A 31 5.994 12.335 2.795 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.806 11.113 0.162 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.527 12.311 0.179 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.328 12.722 1.281 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.758 13.293 -0.275 1.00 0.00 H new ATOM 469 N SER A 32 3.601 11.800 1.752 1.00 0.00 N ATOM 470 CA SER A 32 2.202 11.398 1.673 1.00 0.00 C ATOM 471 C SER A 32 1.610 11.755 0.313 1.00 0.00 C ATOM 472 O SER A 32 1.597 12.919 -0.085 1.00 0.00 O ATOM 473 CB SER A 32 1.393 12.069 2.785 1.00 0.00 C ATOM 474 OG SER A 32 1.654 13.460 2.838 1.00 0.00 O ATOM 0 H SER A 32 3.768 12.787 1.556 1.00 0.00 H new ATOM 0 HA SER A 32 2.153 10.316 1.799 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.329 11.902 2.616 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.639 11.613 3.744 1.00 0.00 H new ATOM 0 HG SER A 32 1.736 13.812 1.927 1.00 0.00 H new ATOM 480 N ALA A 33 1.122 10.742 -0.397 1.00 0.00 N ATOM 481 CA ALA A 33 0.527 10.947 -1.712 1.00 0.00 C ATOM 482 C ALA A 33 -0.704 10.067 -1.901 1.00 0.00 C ATOM 483 O ALA A 33 -0.663 8.863 -1.648 1.00 0.00 O ATOM 484 CB ALA A 33 1.550 10.670 -2.803 1.00 0.00 C ATOM 0 H ALA A 33 1.127 9.771 -0.083 1.00 0.00 H new ATOM 0 HA ALA A 33 0.211 11.988 -1.782 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.092 10.827 -3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.398 11.345 -2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.895 9.639 -2.725 1.00 0.00 H new ATOM 490 N TRP A 34 -1.797 10.676 -2.345 1.00 0.00 N ATOM 491 CA TRP A 34 -3.040 9.947 -2.568 1.00 0.00 C ATOM 492 C TRP A 34 -2.775 8.619 -3.269 1.00 0.00 C ATOM 493 O TRP A 34 -3.050 7.550 -2.722 1.00 0.00 O ATOM 494 CB TRP A 34 -4.009 10.790 -3.397 1.00 0.00 C ATOM 495 CG TRP A 34 -4.594 11.942 -2.637 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.613 13.253 -3.022 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.244 11.886 -1.362 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.235 14.015 -2.062 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.632 13.200 -1.034 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.538 10.855 -0.467 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.296 13.506 0.151 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.197 11.159 0.708 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.571 12.476 1.008 1.00 0.00 C ATOM 0 H TRP A 34 -1.848 11.672 -2.558 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.489 9.740 -1.596 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.488 11.171 -4.276 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.817 10.153 -3.757 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.200 13.634 -3.944 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.378 15.024 -2.107 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.255 9.837 -0.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.584 14.520 0.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.428 10.369 1.407 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -7.087 12.682 1.934 1.00 0.00 H new ATOM 514 N THR A 35 -2.239 8.693 -4.483 1.00 0.00 N ATOM 515 CA THR A 35 -1.937 7.496 -5.260 1.00 0.00 C ATOM 516 C THR A 35 -0.438 7.218 -5.280 1.00 0.00 C ATOM 517 O THR A 35 0.376 8.138 -5.198 1.00 0.00 O ATOM 518 CB THR A 35 -2.444 7.624 -6.709 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.257 6.387 -7.404 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.713 8.739 -7.441 1.00 0.00 C ATOM 0 H THR A 35 -2.005 9.569 -4.950 1.00 0.00 H new ATOM 0 HA THR A 35 -2.451 6.666 -4.776 1.00 0.00 H new ATOM 0 HB THR A 35 -3.506 7.866 -6.679 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.583 6.476 -8.324 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.088 8.811 -8.462 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.882 9.684 -6.925 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.645 8.522 -7.461 1.00 0.00 H new