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= -0.238 X(o=-0.24,f=-0.2) USER MOD Single : A 16 LYS NZ :NH3+ 151:sc= -0.156 (180deg=-0.739) USER MOD Single : A 17 THR OG1 : rot 144:sc= -0.351 USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0791) 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 30:sc= -0.231 USER MOD Single : A 26 ASN : amide:sc= -6.28! C(o=-6.3!,f=-10!) USER MOD Single : A 29 THR OG1 : rot -136:sc= -3.6! USER MOD Single : A 32 SER OG : rot 40:sc= 0.174 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 5.944 -0.792 -1.290 1.00 0.00 N ATOM 111 CA ILE A 11 6.451 -0.580 0.060 1.00 0.00 C ATOM 112 C ILE A 11 5.648 0.491 0.788 1.00 0.00 C ATOM 113 O ILE A 11 5.927 0.814 1.942 1.00 0.00 O ATOM 114 CB ILE A 11 7.935 -0.171 0.045 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.681 -0.910 -1.068 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.576 -0.454 1.396 1.00 0.00 C ATOM 117 CD1 ILE A 11 8.342 -2.382 -1.148 1.00 0.00 C ATOM 0 HA ILE A 11 6.348 -1.528 0.588 1.00 0.00 H new ATOM 0 HB ILE A 11 7.998 0.900 -0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.450 -0.440 -2.024 1.00 0.00 H new ATOM 0 HG13 ILE A 11 9.754 -0.801 -0.910 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.625 -0.160 1.370 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.059 0.113 2.170 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.503 -1.519 1.617 1.00 0.00 H new ATOM 0 HD11 ILE A 11 8.907 -2.842 -1.959 1.00 0.00 H new ATOM 0 HD12 ILE A 11 8.599 -2.866 -0.206 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.275 -2.500 -1.337 1.00 0.00 H new ATOM 129 N TRP A 12 4.646 1.037 0.107 1.00 0.00 N ATOM 130 CA TRP A 12 3.799 2.071 0.690 1.00 0.00 C ATOM 131 C TRP A 12 2.846 1.477 1.722 1.00 0.00 C ATOM 132 O TRP A 12 2.575 0.276 1.711 1.00 0.00 O ATOM 133 CB TRP A 12 3.006 2.786 -0.404 1.00 0.00 C ATOM 134 CG TRP A 12 3.872 3.511 -1.388 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.715 2.954 -2.306 1.00 0.00 C ATOM 136 CD2 TRP A 12 3.982 4.930 -1.551 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.342 3.939 -3.030 1.00 0.00 N ATOM 138 CE2 TRP A 12 4.909 5.160 -2.587 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.387 6.028 -0.924 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.253 6.443 -3.006 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.729 7.300 -1.342 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.655 7.499 -2.375 1.00 0.00 C ATOM 0 H TRP A 12 4.401 0.781 -0.849 1.00 0.00 H new ATOM 0 HA TRP A 12 4.443 2.793 1.192 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.396 2.056 -0.936 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.321 3.497 0.059 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.867 1.894 -2.443 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.020 3.786 -3.776 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.673 5.885 -0.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.967 6.599 -3.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.275 8.156 -0.864 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.901 8.506 -2.679 1.00 0.00 H new ATOM 153 N VAL A 13 2.339 2.325 2.611 1.00 0.00 N ATOM 154 CA VAL A 13 1.414 1.883 3.647 1.00 0.00 C ATOM 155 C VAL A 13 0.007 2.410 3.390 1.00 0.00 C ATOM 156 O VAL A 13 -0.170 3.456 2.766 1.00 0.00 O ATOM 157 CB VAL A 13 1.875 2.343 5.044 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.060 1.655 6.128 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.360 2.073 5.229 1.00 0.00 C ATOM 0 H VAL A 13 2.553 3.322 2.634 1.00 0.00 H new ATOM 0 HA VAL A 13 1.402 0.794 3.616 1.00 0.00 H new ATOM 0 HB VAL A 13 1.711 3.417 5.127 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.399 1.992 7.107 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.006 1.904 6.004 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.190 0.575 6.051 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.669 2.404 6.221 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.551 1.005 5.127 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.926 2.617 4.472 1.00 0.00 H new ATOM 169 N GLU A 14 -0.992 1.678 3.874 1.00 0.00 N ATOM 170 CA GLU A 14 -2.384 2.073 3.696 1.00 0.00 C ATOM 171 C GLU A 14 -2.872 2.899 4.882 1.00 0.00 C ATOM 172 O GLU A 14 -2.889 2.425 6.017 1.00 0.00 O ATOM 173 CB GLU A 14 -3.269 0.836 3.523 1.00 0.00 C ATOM 174 CG GLU A 14 -4.664 1.153 3.009 1.00 0.00 C ATOM 175 CD GLU A 14 -5.361 -0.062 2.429 1.00 0.00 C ATOM 176 OE1 GLU A 14 -5.409 -1.103 3.116 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.860 0.029 1.288 1.00 0.00 O ATOM 0 H GLU A 14 -0.863 0.809 4.392 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.449 2.687 2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.784 0.146 2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.352 0.322 4.481 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.264 1.557 3.824 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.599 1.929 2.246 1.00 0.00 H new ATOM 184 N ASN A 15 -3.266 4.139 4.609 1.00 0.00 N ATOM 185 CA ASN A 15 -3.753 5.033 5.653 1.00 0.00 C ATOM 186 C ASN A 15 -4.983 5.802 5.180 1.00 0.00 C ATOM 187 O ASN A 15 -5.404 5.676 4.031 1.00 0.00 O ATOM 188 CB ASN A 15 -2.653 6.013 6.068 1.00 0.00 C ATOM 189 CG ASN A 15 -1.340 5.316 6.363 1.00 0.00 C ATOM 190 OD1 ASN A 15 -1.232 4.549 7.319 1.00 0.00 O ATOM 191 ND2 ASN A 15 -0.331 5.582 5.540 1.00 0.00 N ATOM 0 H ASN A 15 -3.257 4.547 3.674 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.034 4.427 6.514 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.503 6.744 5.274 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.975 6.564 6.952 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.578 5.143 5.689 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.465 6.225 4.759 1.00 0.00 H new ATOM 198 N LYS A 16 -5.556 6.599 6.076 1.00 0.00 N ATOM 199 CA LYS A 16 -6.736 7.391 5.752 1.00 0.00 C ATOM 200 C LYS A 16 -6.656 8.774 6.390 1.00 0.00 C ATOM 201 O LYS A 16 -6.550 8.902 7.611 1.00 0.00 O ATOM 202 CB LYS A 16 -8.003 6.673 6.224 1.00 0.00 C ATOM 203 CG LYS A 16 -9.280 7.446 5.947 1.00 0.00 C ATOM 204 CD LYS A 16 -9.943 6.985 4.659 1.00 0.00 C ATOM 205 CE LYS A 16 -10.925 5.853 4.913 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.050 6.280 5.791 1.00 0.00 N ATOM 0 H LYS A 16 -5.222 6.713 7.033 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.775 7.511 4.669 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.063 5.701 5.734 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.927 6.486 7.295 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.972 7.318 6.779 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.055 8.510 5.881 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.464 7.823 4.196 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.180 6.655 3.954 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.322 5.496 3.962 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.402 5.015 5.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.898 5.723 5.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.791 6.126 6.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.247 7.289 5.636 1.00 0.00 H new ATOM 220 N THR A 17 -6.708 9.809 5.557 1.00 0.00 N ATOM 221 CA THR A 17 -6.642 11.183 6.039 1.00 0.00 C ATOM 222 C THR A 17 -7.667 11.430 7.140 1.00 0.00 C ATOM 223 O THR A 17 -8.688 10.748 7.233 1.00 0.00 O ATOM 224 CB THR A 17 -6.876 12.191 4.899 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.244 12.146 4.479 1.00 0.00 O ATOM 226 CG2 THR A 17 -5.968 11.891 3.716 1.00 0.00 C ATOM 0 H THR A 17 -6.796 9.721 4.545 1.00 0.00 H new ATOM 0 HA THR A 17 -5.639 11.328 6.441 1.00 0.00 H new ATOM 0 HB THR A 17 -6.643 13.188 5.272 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.543 13.048 4.240 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.152 12.616 2.923 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.927 11.954 4.031 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.174 10.887 3.344 1.00 0.00 H new ATOM 234 N PRO A 18 -7.392 12.427 7.993 1.00 0.00 N ATOM 235 CA PRO A 18 -8.280 12.786 9.102 1.00 0.00 C ATOM 236 C PRO A 18 -9.579 13.426 8.622 1.00 0.00 C ATOM 237 O PRO A 18 -10.340 13.979 9.415 1.00 0.00 O ATOM 238 CB PRO A 18 -7.454 13.794 9.906 1.00 0.00 C ATOM 239 CG PRO A 18 -6.505 14.379 8.918 1.00 0.00 C ATOM 240 CD PRO A 18 -6.193 13.280 7.942 1.00 0.00 C ATOM 0 HA PRO A 18 -8.589 11.912 9.675 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.088 14.562 10.349 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.924 13.308 10.725 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.948 15.236 8.411 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.599 14.733 9.410 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.020 13.670 6.939 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.296 12.730 8.229 1.00 0.00 H new ATOM 248 N ASP A 19 -9.824 13.346 7.319 1.00 0.00 N ATOM 249 CA ASP A 19 -11.032 13.915 6.732 1.00 0.00 C ATOM 250 C ASP A 19 -11.930 12.819 6.167 1.00 0.00 C ATOM 251 O ASP A 19 -13.152 12.961 6.130 1.00 0.00 O ATOM 252 CB ASP A 19 -10.669 14.912 5.631 1.00 0.00 C ATOM 253 CG ASP A 19 -9.943 16.130 6.169 1.00 0.00 C ATOM 254 OD1 ASP A 19 -10.624 17.095 6.575 1.00 0.00 O ATOM 255 OD2 ASP A 19 -8.694 16.117 6.185 1.00 0.00 O ATOM 0 H ASP A 19 -9.203 12.893 6.649 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.577 14.437 7.518 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.042 14.417 4.889 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.577 15.231 5.119 1.00 0.00 H new ATOM 260 N GLY A 20 -11.316 11.726 5.724 1.00 0.00 N ATOM 261 CA GLY A 20 -12.074 10.622 5.166 1.00 0.00 C ATOM 262 C GLY A 20 -11.622 10.259 3.765 1.00 0.00 C ATOM 263 O GLY A 20 -12.444 10.102 2.861 1.00 0.00 O ATOM 0 H GLY A 20 -10.306 11.586 5.742 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.973 9.751 5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.132 10.884 5.147 1.00 0.00 H new ATOM 267 N LYS A 21 -10.313 10.126 3.583 1.00 0.00 N ATOM 268 CA LYS A 21 -9.752 9.779 2.283 1.00 0.00 C ATOM 269 C LYS A 21 -8.552 8.850 2.438 1.00 0.00 C ATOM 270 O LYS A 21 -7.550 9.213 3.054 1.00 0.00 O ATOM 271 CB LYS A 21 -9.336 11.045 1.530 1.00 0.00 C ATOM 272 CG LYS A 21 -10.508 11.820 0.952 1.00 0.00 C ATOM 273 CD LYS A 21 -10.976 12.912 1.900 1.00 0.00 C ATOM 274 CE LYS A 21 -10.094 14.147 1.807 1.00 0.00 C ATOM 275 NZ LYS A 21 -10.851 15.394 2.102 1.00 0.00 N ATOM 0 H LYS A 21 -9.620 10.253 4.320 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.520 9.259 1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.780 11.694 2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.658 10.771 0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.218 12.263 -0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.332 11.136 0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.006 13.181 1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.969 12.535 2.923 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.263 14.053 2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.664 14.211 0.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.184 16.176 2.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.468 15.625 1.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.431 15.255 2.954 1.00 0.00 H new ATOM 289 N VAL A 22 -8.661 7.652 1.876 1.00 0.00 N ATOM 290 CA VAL A 22 -7.583 6.672 1.950 1.00 0.00 C ATOM 291 C VAL A 22 -6.414 7.073 1.057 1.00 0.00 C ATOM 292 O VAL A 22 -6.597 7.398 -0.116 1.00 0.00 O ATOM 293 CB VAL A 22 -8.071 5.269 1.540 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.889 4.340 1.310 1.00 0.00 C ATOM 295 CG2 VAL A 22 -9.008 4.702 2.596 1.00 0.00 C ATOM 0 H VAL A 22 -9.484 7.335 1.364 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.251 6.644 2.988 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.624 5.354 0.604 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.252 3.354 1.021 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.260 4.742 0.516 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.307 4.258 2.228 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.343 3.711 2.291 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.482 4.630 3.548 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.871 5.359 2.707 1.00 0.00 H new ATOM 305 N TYR A 23 -5.211 7.045 1.621 1.00 0.00 N ATOM 306 CA TYR A 23 -4.011 7.408 0.876 1.00 0.00 C ATOM 307 C TYR A 23 -2.890 6.403 1.127 1.00 0.00 C ATOM 308 O TYR A 23 -3.047 5.462 1.905 1.00 0.00 O ATOM 309 CB TYR A 23 -3.548 8.813 1.267 1.00 0.00 C ATOM 310 CG TYR A 23 -3.107 8.927 2.708 1.00 0.00 C ATOM 311 CD1 TYR A 23 -4.025 8.830 3.746 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.771 9.131 3.032 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.626 8.934 5.065 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.363 9.235 4.348 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.294 9.137 5.360 1.00 0.00 C ATOM 316 OH TYR A 23 -1.893 9.240 6.673 1.00 0.00 O ATOM 0 H TYR A 23 -5.041 6.775 2.590 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.255 7.396 -0.186 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.723 9.108 0.619 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.361 9.517 1.088 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.069 8.671 3.518 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.039 9.210 2.242 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.353 8.857 5.860 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.321 9.392 4.583 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.924 9.380 6.709 1.00 0.00 H new ATOM 326 N TYR A 24 -1.758 6.612 0.464 1.00 0.00 N ATOM 327 CA TYR A 24 -0.611 5.725 0.612 1.00 0.00 C ATOM 328 C TYR A 24 0.632 6.506 1.025 1.00 0.00 C ATOM 329 O TYR A 24 0.906 7.584 0.497 1.00 0.00 O ATOM 330 CB TYR A 24 -0.345 4.976 -0.695 1.00 0.00 C ATOM 331 CG TYR A 24 -1.448 4.017 -1.078 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.906 3.058 -0.182 1.00 0.00 C ATOM 333 CD2 TYR A 24 -2.035 4.068 -2.337 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.913 2.180 -0.528 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.044 3.194 -2.691 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.479 2.251 -1.784 1.00 0.00 C ATOM 337 OH TYR A 24 -4.484 1.378 -2.132 1.00 0.00 O ATOM 0 H TYR A 24 -1.610 7.388 -0.181 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.842 5.003 1.396 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.210 5.700 -1.498 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.590 4.423 -0.603 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.466 2.999 0.803 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.696 4.804 -3.051 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.256 1.441 0.181 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.490 3.249 -3.673 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.774 1.562 -3.050 1.00 0.00 H new ATOM 347 N TYR A 25 1.382 5.955 1.973 1.00 0.00 N ATOM 348 CA TYR A 25 2.595 6.600 2.460 1.00 0.00 C ATOM 349 C TYR A 25 3.818 5.723 2.206 1.00 0.00 C ATOM 350 O TYR A 25 3.849 4.555 2.592 1.00 0.00 O ATOM 351 CB TYR A 25 2.473 6.903 3.955 1.00 0.00 C ATOM 352 CG TYR A 25 3.782 7.293 4.602 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.669 6.327 5.060 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.132 8.630 4.756 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.866 6.680 5.654 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.328 8.991 5.347 1.00 0.00 C ATOM 357 CZ TYR A 25 6.190 8.013 5.794 1.00 0.00 C ATOM 358 OH TYR A 25 7.382 8.368 6.383 1.00 0.00 O ATOM 0 H TYR A 25 1.171 5.063 2.420 1.00 0.00 H new ATOM 0 HA TYR A 25 2.721 7.536 1.916 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.753 7.709 4.096 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.073 6.026 4.464 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.419 5.282 4.950 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.458 9.399 4.408 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.544 5.916 6.006 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.586 10.034 5.458 1.00 0.00 H new ATOM 0 HH TYR A 25 8.051 7.672 6.213 1.00 0.00 H new ATOM 368 N ASN A 26 4.824 6.296 1.555 1.00 0.00 N ATOM 369 CA ASN A 26 6.050 5.568 1.249 1.00 0.00 C ATOM 370 C ASN A 26 7.015 5.607 2.430 1.00 0.00 C ATOM 371 O ASN A 26 7.253 6.661 3.017 1.00 0.00 O ATOM 372 CB ASN A 26 6.723 6.159 0.008 1.00 0.00 C ATOM 373 CG ASN A 26 7.576 5.143 -0.727 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.728 5.412 -1.064 1.00 0.00 O ATOM 375 ND2 ASN A 26 7.009 3.969 -0.979 1.00 0.00 N ATOM 0 H ASN A 26 4.815 7.262 1.229 1.00 0.00 H new ATOM 0 HA ASN A 26 5.786 4.529 1.052 1.00 0.00 H new ATOM 0 HB2 ASN A 26 5.959 6.544 -0.667 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.344 7.005 0.303 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.532 3.245 -1.471 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.050 3.791 -0.680 1.00 0.00 H new ATOM 382 N ALA A 27 7.569 4.448 2.773 1.00 0.00 N ATOM 383 CA ALA A 27 8.509 4.349 3.882 1.00 0.00 C ATOM 384 C ALA A 27 9.938 4.613 3.416 1.00 0.00 C ATOM 385 O ALA A 27 10.855 4.726 4.229 1.00 0.00 O ATOM 386 CB ALA A 27 8.411 2.979 4.537 1.00 0.00 C ATOM 0 H ALA A 27 7.383 3.565 2.298 1.00 0.00 H new ATOM 0 HA ALA A 27 8.247 5.111 4.617 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.119 2.919 5.364 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.399 2.827 4.914 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.644 2.207 3.803 1.00 0.00 H new ATOM 392 N ARG A 28 10.118 4.709 2.103 1.00 0.00 N ATOM 393 CA ARG A 28 11.435 4.957 1.529 1.00 0.00 C ATOM 394 C ARG A 28 11.700 6.456 1.403 1.00 0.00 C ATOM 395 O ARG A 28 12.777 6.938 1.753 1.00 0.00 O ATOM 396 CB ARG A 28 11.551 4.292 0.156 1.00 0.00 C ATOM 397 CG ARG A 28 12.922 4.445 -0.481 1.00 0.00 C ATOM 398 CD ARG A 28 13.067 5.791 -1.175 1.00 0.00 C ATOM 399 NE ARG A 28 14.117 5.773 -2.189 1.00 0.00 N ATOM 400 CZ ARG A 28 14.742 6.864 -2.618 1.00 0.00 C ATOM 401 NH1 ARG A 28 14.424 8.053 -2.124 1.00 0.00 N ATOM 402 NH2 ARG A 28 15.688 6.768 -3.544 1.00 0.00 N ATOM 0 H ARG A 28 9.369 4.619 1.417 1.00 0.00 H new ATOM 0 HA ARG A 28 12.181 4.527 2.198 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.322 3.231 0.255 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.801 4.719 -0.510 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.693 4.343 0.283 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.081 3.643 -1.202 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.119 6.063 -1.639 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.291 6.559 -0.434 1.00 0.00 H new ATOM 0 HE ARG A 28 14.385 4.874 -2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.698 8.132 -1.412 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.906 8.889 -2.456 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.936 5.856 -3.927 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.167 7.606 -3.873 1.00 0.00 H new ATOM 416 N THR A 29 10.709 7.186 0.900 1.00 0.00 N ATOM 417 CA THR A 29 10.835 8.628 0.727 1.00 0.00 C ATOM 418 C THR A 29 10.083 9.381 1.818 1.00 0.00 C ATOM 419 O THR A 29 10.299 10.575 2.024 1.00 0.00 O ATOM 420 CB THR A 29 10.306 9.076 -0.648 1.00 0.00 C ATOM 421 OG1 THR A 29 8.898 9.329 -0.573 1.00 0.00 O ATOM 422 CG2 THR A 29 10.579 8.017 -1.705 1.00 0.00 C ATOM 0 H THR A 29 9.811 6.802 0.606 1.00 0.00 H new ATOM 0 HA THR A 29 11.897 8.863 0.794 1.00 0.00 H new ATOM 0 HB THR A 29 10.825 9.992 -0.931 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.454 8.940 -1.355 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.196 8.356 -2.667 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.653 7.847 -1.781 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.084 7.087 -1.425 1.00 0.00 H new ATOM 430 N ARG A 30 9.199 8.675 2.517 1.00 0.00 N ATOM 431 CA ARG A 30 8.415 9.277 3.587 1.00 0.00 C ATOM 432 C ARG A 30 7.423 10.294 3.029 1.00 0.00 C ATOM 433 O ARG A 30 7.104 11.287 3.682 1.00 0.00 O ATOM 434 CB ARG A 30 9.335 9.953 4.604 1.00 0.00 C ATOM 435 CG ARG A 30 10.485 9.072 5.065 1.00 0.00 C ATOM 436 CD ARG A 30 11.620 9.897 5.650 1.00 0.00 C ATOM 437 NE ARG A 30 11.233 10.551 6.898 1.00 0.00 N ATOM 438 CZ ARG A 30 11.717 11.724 7.293 1.00 0.00 C ATOM 439 NH1 ARG A 30 12.600 12.368 6.543 1.00 0.00 N ATOM 440 NH2 ARG A 30 11.316 12.255 8.442 1.00 0.00 N ATOM 0 H ARG A 30 9.009 7.685 2.360 1.00 0.00 H new ATOM 0 HA ARG A 30 7.856 8.484 4.083 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.740 10.865 4.165 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.747 10.251 5.472 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.126 8.364 5.812 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.856 8.486 4.224 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.481 9.253 5.830 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.931 10.651 4.927 1.00 0.00 H new ATOM 0 HE ARG A 30 10.555 10.082 7.498 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.910 11.963 5.659 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.969 13.268 6.849 1.00 0.00 H new ATOM 0 HH21 ARG A 30 10.636 11.763 9.022 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.688 13.155 8.745 1.00 0.00 H new ATOM 454 N GLU A 31 6.940 10.039 1.817 1.00 0.00 N ATOM 455 CA GLU A 31 5.986 10.932 1.171 1.00 0.00 C ATOM 456 C GLU A 31 4.561 10.410 1.325 1.00 0.00 C ATOM 457 O GLU A 31 4.345 9.289 1.787 1.00 0.00 O ATOM 458 CB GLU A 31 6.326 11.091 -0.313 1.00 0.00 C ATOM 459 CG GLU A 31 7.650 11.793 -0.563 1.00 0.00 C ATOM 460 CD GLU A 31 8.242 11.455 -1.918 1.00 0.00 C ATOM 461 OE1 GLU A 31 7.484 11.005 -2.800 1.00 0.00 O ATOM 462 OE2 GLU A 31 9.464 11.642 -2.094 1.00 0.00 O ATOM 0 H GLU A 31 7.194 9.221 1.263 1.00 0.00 H new ATOM 0 HA GLU A 31 6.052 11.905 1.657 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.354 10.106 -0.778 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.529 11.652 -0.801 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.505 12.871 -0.493 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.358 11.515 0.218 1.00 0.00 H new ATOM 469 N SER A 32 3.591 11.232 0.935 1.00 0.00 N ATOM 470 CA SER A 32 2.185 10.855 1.034 1.00 0.00 C ATOM 471 C SER A 32 1.455 11.132 -0.276 1.00 0.00 C ATOM 472 O SER A 32 1.372 12.276 -0.723 1.00 0.00 O ATOM 473 CB SER A 32 1.511 11.616 2.177 1.00 0.00 C ATOM 474 OG SER A 32 1.757 13.008 2.079 1.00 0.00 O ATOM 0 H SER A 32 3.753 12.162 0.548 1.00 0.00 H new ATOM 0 HA SER A 32 2.134 9.786 1.239 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.437 11.431 2.157 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.881 11.245 3.133 1.00 0.00 H new ATOM 0 HG SER A 32 1.709 13.283 1.140 1.00 0.00 H new ATOM 480 N ALA A 33 0.929 10.076 -0.888 1.00 0.00 N ATOM 481 CA ALA A 33 0.204 10.205 -2.147 1.00 0.00 C ATOM 482 C ALA A 33 -1.006 9.278 -2.180 1.00 0.00 C ATOM 483 O ALA A 33 -0.920 8.115 -1.787 1.00 0.00 O ATOM 484 CB ALA A 33 1.128 9.912 -3.320 1.00 0.00 C ATOM 0 H ALA A 33 0.991 9.122 -0.533 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.155 11.231 -2.229 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.574 10.012 -4.253 1.00 0.00 H new ATOM 0 HB2 ALA A 33 1.959 10.618 -3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.514 8.896 -3.234 1.00 0.00 H new ATOM 490 N TRP A 34 -2.133 9.802 -2.651 1.00 0.00 N ATOM 491 CA TRP A 34 -3.361 9.021 -2.734 1.00 0.00 C ATOM 492 C TRP A 34 -3.084 7.626 -3.286 1.00 0.00 C ATOM 493 O TRP A 34 -3.334 6.622 -2.618 1.00 0.00 O ATOM 494 CB TRP A 34 -4.386 9.736 -3.615 1.00 0.00 C ATOM 495 CG TRP A 34 -4.910 11.003 -3.008 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.941 12.238 -3.589 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.476 11.157 -1.702 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.492 13.151 -2.723 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.829 12.513 -1.559 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.720 10.281 -0.641 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.412 13.011 -0.397 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.298 10.777 0.512 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.640 12.132 0.627 1.00 0.00 C ATOM 0 H TRP A 34 -2.221 10.763 -2.981 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.765 8.919 -1.727 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.930 9.965 -4.578 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.221 9.062 -3.809 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.585 12.464 -4.583 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.628 14.143 -2.916 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.462 9.235 -0.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.675 14.055 -0.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.490 10.109 1.339 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -7.092 12.489 1.541 1.00 0.00 H new ATOM 514 N THR A 35 -2.565 7.571 -4.508 1.00 0.00 N ATOM 515 CA THR A 35 -2.254 6.299 -5.150 1.00 0.00 C ATOM 516 C THR A 35 -0.752 6.039 -5.156 1.00 0.00 C ATOM 517 O THR A 35 0.046 6.943 -4.907 1.00 0.00 O ATOM 518 CB THR A 35 -2.777 6.259 -6.598 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.569 4.958 -7.158 1.00 0.00 O ATOM 520 CG2 THR A 35 -2.077 7.302 -7.456 1.00 0.00 C ATOM 0 H THR A 35 -2.351 8.392 -5.074 1.00 0.00 H new ATOM 0 HA THR A 35 -2.752 5.522 -4.570 1.00 0.00 H new ATOM 0 HB THR A 35 -3.844 6.482 -6.581 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.906 4.940 -8.078 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.463 7.254 -8.474 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.261 8.294 -7.044 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.005 7.106 -7.465 1.00 0.00 H new