USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 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 26 ASN : amide:sc= -5.39! C(o=-6.3!,f=-10!) USER MOD Set 1.2: A 29 THR OG1 : rot -170:sc= -0.931 USER MOD Set 2.1: A 17 THR OG1 : rot -75:sc= 0.683 USER MOD Set 2.2: A 21 LYS NZ :NH3+ -128:sc= -1.06 (180deg=-6.39!) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.191 F(o=-0.71,f=-0.19) USER MOD Single : A 16 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0486) 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 180:sc= 0 USER MOD Single : A 32 SER OG : rot 41:sc= 0.221 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N ILE A 11 6.134 -0.334 -1.876 1.00 0.00 N ATOM 111 CA ILE A 11 6.671 -0.193 -0.528 1.00 0.00 C ATOM 112 C ILE A 11 5.892 0.847 0.270 1.00 0.00 C ATOM 113 O ILE A 11 6.253 1.178 1.399 1.00 0.00 O ATOM 114 CB ILE A 11 8.159 0.205 -0.553 1.00 0.00 C ATOM 115 CG1 ILE A 11 8.918 -0.643 -1.575 1.00 0.00 C ATOM 116 CG2 ILE A 11 8.772 0.050 0.831 1.00 0.00 C ATOM 117 CD1 ILE A 11 10.100 0.072 -2.194 1.00 0.00 C ATOM 0 HA ILE A 11 6.571 -1.166 -0.047 1.00 0.00 H new ATOM 0 HB ILE A 11 8.235 1.252 -0.848 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.268 -1.555 -1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 11 8.232 -0.945 -2.366 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.824 0.335 0.797 1.00 0.00 H new ATOM 0 HG22 ILE A 11 8.245 0.692 1.537 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.688 -0.988 1.152 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.591 -0.588 -2.909 1.00 0.00 H new ATOM 0 HD12 ILE A 11 9.754 0.969 -2.707 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.807 0.351 -1.412 1.00 0.00 H new ATOM 129 N TRP A 12 4.820 1.359 -0.326 1.00 0.00 N ATOM 130 CA TRP A 12 3.988 2.361 0.329 1.00 0.00 C ATOM 131 C TRP A 12 3.037 1.711 1.329 1.00 0.00 C ATOM 132 O TRP A 12 2.805 0.503 1.283 1.00 0.00 O ATOM 133 CB TRP A 12 3.191 3.151 -0.711 1.00 0.00 C ATOM 134 CG TRP A 12 4.049 4.015 -1.585 1.00 0.00 C ATOM 135 CD1 TRP A 12 4.897 3.599 -2.570 1.00 0.00 C ATOM 136 CD2 TRP A 12 4.143 5.444 -1.550 1.00 0.00 C ATOM 137 NE1 TRP A 12 5.513 4.681 -3.150 1.00 0.00 N ATOM 138 CE2 TRP A 12 5.067 5.825 -2.543 1.00 0.00 C ATOM 139 CE3 TRP A 12 3.535 6.438 -0.779 1.00 0.00 C ATOM 140 CZ2 TRP A 12 5.395 7.157 -2.781 1.00 0.00 C ATOM 141 CZ3 TRP A 12 3.863 7.759 -1.015 1.00 0.00 C ATOM 142 CH2 TRP A 12 4.786 8.110 -2.011 1.00 0.00 C ATOM 0 H TRP A 12 4.507 1.097 -1.261 1.00 0.00 H new ATOM 0 HA TRP A 12 4.644 3.043 0.870 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.633 2.454 -1.337 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.460 3.777 -0.199 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.060 2.569 -2.852 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.192 4.639 -3.910 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.821 6.178 -0.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 6.106 7.429 -3.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.401 8.535 -0.422 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.020 9.152 -2.173 1.00 0.00 H new ATOM 153 N VAL A 13 2.490 2.520 2.230 1.00 0.00 N ATOM 154 CA VAL A 13 1.564 2.023 3.240 1.00 0.00 C ATOM 155 C VAL A 13 0.153 2.549 2.999 1.00 0.00 C ATOM 156 O VAL A 13 -0.030 3.683 2.560 1.00 0.00 O ATOM 157 CB VAL A 13 2.012 2.421 4.659 1.00 0.00 C ATOM 158 CG1 VAL A 13 1.159 1.721 5.705 1.00 0.00 C ATOM 159 CG2 VAL A 13 3.486 2.102 4.860 1.00 0.00 C ATOM 0 H VAL A 13 2.672 3.522 2.281 1.00 0.00 H new ATOM 0 HA VAL A 13 1.563 0.936 3.159 1.00 0.00 H new ATOM 0 HB VAL A 13 1.877 3.496 4.776 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.491 2.015 6.701 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.115 2.004 5.572 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.259 0.641 5.593 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.786 2.389 5.868 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.649 1.033 4.724 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.080 2.655 4.133 1.00 0.00 H new ATOM 169 N GLU A 14 -0.842 1.715 3.289 1.00 0.00 N ATOM 170 CA GLU A 14 -2.237 2.097 3.103 1.00 0.00 C ATOM 171 C GLU A 14 -2.776 2.807 4.341 1.00 0.00 C ATOM 172 O GLU A 14 -2.816 2.234 5.430 1.00 0.00 O ATOM 173 CB GLU A 14 -3.089 0.865 2.796 1.00 0.00 C ATOM 174 CG GLU A 14 -4.459 1.199 2.231 1.00 0.00 C ATOM 175 CD GLU A 14 -5.103 0.019 1.527 1.00 0.00 C ATOM 176 OE1 GLU A 14 -4.776 -1.133 1.882 1.00 0.00 O ATOM 177 OE2 GLU A 14 -5.933 0.248 0.622 1.00 0.00 O ATOM 0 H GLU A 14 -0.708 0.772 3.653 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.290 2.785 2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.556 0.233 2.085 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.214 0.283 3.709 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.109 1.534 3.039 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.367 2.029 1.531 1.00 0.00 H new ATOM 184 N ASN A 15 -3.189 4.058 4.166 1.00 0.00 N ATOM 185 CA ASN A 15 -3.726 4.847 5.269 1.00 0.00 C ATOM 186 C ASN A 15 -4.939 5.656 4.820 1.00 0.00 C ATOM 187 O ASN A 15 -5.309 5.640 3.646 1.00 0.00 O ATOM 188 CB ASN A 15 -2.651 5.783 5.824 1.00 0.00 C ATOM 189 CG ASN A 15 -1.344 5.065 6.099 1.00 0.00 C ATOM 190 OD1 ASN A 15 -0.404 5.171 5.167 1.00 0.00 O flip ATOM 191 ND2 ASN A 15 -1.182 4.423 7.137 1.00 0.00 N flip ATOM 0 H ASN A 15 -3.162 4.547 3.271 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.041 4.160 6.055 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.476 6.592 5.114 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.012 6.240 6.745 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.933 4.369 7.826 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.297 3.945 7.308 1.00 0.00 H new ATOM 198 N LYS A 16 -5.552 6.365 5.762 1.00 0.00 N ATOM 199 CA LYS A 16 -6.722 7.183 5.465 1.00 0.00 C ATOM 200 C LYS A 16 -6.699 8.478 6.269 1.00 0.00 C ATOM 201 O LYS A 16 -6.698 8.457 7.501 1.00 0.00 O ATOM 202 CB LYS A 16 -8.005 6.405 5.767 1.00 0.00 C ATOM 203 CG LYS A 16 -9.271 7.216 5.560 1.00 0.00 C ATOM 204 CD LYS A 16 -9.917 6.909 4.219 1.00 0.00 C ATOM 205 CE LYS A 16 -10.965 5.814 4.343 1.00 0.00 C ATOM 206 NZ LYS A 16 -12.215 6.312 4.982 1.00 0.00 N ATOM 0 H LYS A 16 -5.258 6.390 6.738 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.698 7.434 4.405 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.042 5.521 5.131 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.973 6.054 6.799 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.977 7.002 6.362 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.037 8.279 5.617 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -10.379 7.813 3.821 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.151 6.602 3.507 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.196 5.418 3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.561 4.989 4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.969 5.605 4.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.046 6.476 5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.504 7.203 4.531 1.00 0.00 H new ATOM 220 N THR A 17 -6.682 9.606 5.566 1.00 0.00 N ATOM 221 CA THR A 17 -6.660 10.912 6.215 1.00 0.00 C ATOM 222 C THR A 17 -7.776 11.032 7.246 1.00 0.00 C ATOM 223 O THR A 17 -8.785 10.330 7.188 1.00 0.00 O ATOM 224 CB THR A 17 -6.798 12.052 5.189 1.00 0.00 C ATOM 225 OG1 THR A 17 -8.178 12.397 5.024 1.00 0.00 O ATOM 226 CG2 THR A 17 -6.208 11.647 3.847 1.00 0.00 C ATOM 0 H THR A 17 -6.683 9.642 4.547 1.00 0.00 H new ATOM 0 HA THR A 17 -5.696 11.000 6.716 1.00 0.00 H new ATOM 0 HB THR A 17 -6.249 12.916 5.563 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.625 11.709 4.488 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.317 12.468 3.139 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.151 11.412 3.970 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.733 10.770 3.469 1.00 0.00 H new ATOM 234 N PRO A 18 -7.593 11.943 8.212 1.00 0.00 N ATOM 235 CA PRO A 18 -8.577 12.178 9.275 1.00 0.00 C ATOM 236 C PRO A 18 -9.846 12.842 8.753 1.00 0.00 C ATOM 237 O PRO A 18 -10.701 13.268 9.531 1.00 0.00 O ATOM 238 CB PRO A 18 -7.841 13.114 10.238 1.00 0.00 C ATOM 239 CG PRO A 18 -6.830 13.809 9.393 1.00 0.00 C ATOM 240 CD PRO A 18 -6.414 12.815 8.343 1.00 0.00 C ATOM 0 HA PRO A 18 -8.911 11.248 9.734 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.526 13.825 10.700 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.366 12.557 11.046 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.252 14.705 8.937 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.975 14.127 9.990 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.170 13.305 7.400 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.531 12.254 8.649 1.00 0.00 H new ATOM 248 N ASP A 19 -9.964 12.926 7.432 1.00 0.00 N ATOM 249 CA ASP A 19 -11.131 13.537 6.807 1.00 0.00 C ATOM 250 C ASP A 19 -12.002 12.482 6.132 1.00 0.00 C ATOM 251 O ASP A 19 -13.200 12.679 5.942 1.00 0.00 O ATOM 252 CB ASP A 19 -10.697 14.587 5.783 1.00 0.00 C ATOM 253 CG ASP A 19 -11.865 15.389 5.243 1.00 0.00 C ATOM 254 OD1 ASP A 19 -12.585 14.869 4.366 1.00 0.00 O ATOM 255 OD2 ASP A 19 -12.060 16.535 5.700 1.00 0.00 O ATOM 0 H ASP A 19 -9.266 12.579 6.774 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.717 14.022 7.588 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.978 15.264 6.244 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.186 14.094 4.956 1.00 0.00 H new ATOM 260 N GLY A 20 -11.387 11.358 5.771 1.00 0.00 N ATOM 261 CA GLY A 20 -12.121 10.288 5.120 1.00 0.00 C ATOM 262 C GLY A 20 -11.628 10.021 3.712 1.00 0.00 C ATOM 263 O GLY A 20 -12.424 9.811 2.797 1.00 0.00 O ATOM 0 H GLY A 20 -10.395 11.170 5.918 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.031 9.377 5.712 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.180 10.545 5.089 1.00 0.00 H new ATOM 267 N LYS A 21 -10.311 10.028 3.537 1.00 0.00 N ATOM 268 CA LYS A 21 -9.711 9.785 2.230 1.00 0.00 C ATOM 269 C LYS A 21 -8.511 8.852 2.347 1.00 0.00 C ATOM 270 O LYS A 21 -7.576 9.119 3.104 1.00 0.00 O ATOM 271 CB LYS A 21 -9.284 11.107 1.588 1.00 0.00 C ATOM 272 CG LYS A 21 -10.444 11.923 1.047 1.00 0.00 C ATOM 273 CD LYS A 21 -10.959 12.912 2.080 1.00 0.00 C ATOM 274 CE LYS A 21 -10.183 14.220 2.035 1.00 0.00 C ATOM 275 NZ LYS A 21 -9.004 14.198 2.944 1.00 0.00 N ATOM 0 H LYS A 21 -9.638 10.199 4.284 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.459 9.307 1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.745 11.702 2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.587 10.899 0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.127 12.461 0.154 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.251 11.255 0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.016 13.109 1.902 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.880 12.475 3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.851 14.410 1.014 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.841 15.042 2.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.026 15.034 3.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.031 13.337 3.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.130 14.207 2.380 1.00 0.00 H new ATOM 289 N VAL A 22 -8.540 7.757 1.593 1.00 0.00 N ATOM 290 CA VAL A 22 -7.452 6.787 1.612 1.00 0.00 C ATOM 291 C VAL A 22 -6.256 7.286 0.809 1.00 0.00 C ATOM 292 O VAL A 22 -6.403 7.734 -0.330 1.00 0.00 O ATOM 293 CB VAL A 22 -7.904 5.428 1.047 1.00 0.00 C ATOM 294 CG1 VAL A 22 -6.700 4.590 0.643 1.00 0.00 C ATOM 295 CG2 VAL A 22 -8.762 4.688 2.062 1.00 0.00 C ATOM 0 H VAL A 22 -9.305 7.520 0.962 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.158 6.661 2.654 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.507 5.607 0.157 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.039 3.633 0.246 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.129 5.118 -0.121 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.068 4.418 1.514 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.073 3.730 1.646 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.185 4.519 2.971 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.644 5.284 2.297 1.00 0.00 H new ATOM 305 N TYR A 23 -5.074 7.207 1.407 1.00 0.00 N ATOM 306 CA TYR A 23 -3.852 7.653 0.749 1.00 0.00 C ATOM 307 C TYR A 23 -2.725 6.644 0.951 1.00 0.00 C ATOM 308 O TYR A 23 -2.896 5.633 1.631 1.00 0.00 O ATOM 309 CB TYR A 23 -3.428 9.022 1.285 1.00 0.00 C ATOM 310 CG TYR A 23 -3.034 9.005 2.744 1.00 0.00 C ATOM 311 CD1 TYR A 23 -3.984 8.809 3.739 1.00 0.00 C ATOM 312 CD2 TYR A 23 -1.711 9.182 3.129 1.00 0.00 C ATOM 313 CE1 TYR A 23 -3.628 8.794 5.074 1.00 0.00 C ATOM 314 CE2 TYR A 23 -1.345 9.167 4.461 1.00 0.00 C ATOM 315 CZ TYR A 23 -2.308 8.972 5.429 1.00 0.00 C ATOM 316 OH TYR A 23 -1.949 8.956 6.758 1.00 0.00 O ATOM 0 H TYR A 23 -4.935 6.838 2.348 1.00 0.00 H new ATOM 0 HA TYR A 23 -4.055 7.736 -0.319 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.589 9.390 0.695 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.248 9.727 1.147 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.019 8.666 3.464 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.955 9.334 2.373 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.380 8.644 5.835 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.312 9.307 4.742 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.982 9.095 6.837 1.00 0.00 H new ATOM 326 N TYR A 24 -1.572 6.928 0.354 1.00 0.00 N ATOM 327 CA TYR A 24 -0.417 6.046 0.466 1.00 0.00 C ATOM 328 C TYR A 24 0.791 6.798 1.016 1.00 0.00 C ATOM 329 O TYR A 24 1.045 7.945 0.645 1.00 0.00 O ATOM 330 CB TYR A 24 -0.078 5.440 -0.896 1.00 0.00 C ATOM 331 CG TYR A 24 -1.137 4.498 -1.421 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.647 3.481 -0.623 1.00 0.00 C ATOM 333 CD2 TYR A 24 -1.629 4.624 -2.714 1.00 0.00 C ATOM 334 CE1 TYR A 24 -2.615 2.618 -1.098 1.00 0.00 C ATOM 335 CE2 TYR A 24 -2.597 3.766 -3.198 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.087 2.764 -2.386 1.00 0.00 C ATOM 337 OH TYR A 24 -4.052 1.907 -2.862 1.00 0.00 O ATOM 0 H TYR A 24 -1.413 7.762 -0.212 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.670 5.244 1.160 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.069 6.245 -1.616 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.868 4.904 -0.820 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.280 3.363 0.386 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.248 5.407 -3.352 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.000 1.833 -0.464 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.968 3.879 -4.206 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.275 2.146 -3.786 1.00 0.00 H new ATOM 347 N TYR A 25 1.534 6.144 1.902 1.00 0.00 N ATOM 348 CA TYR A 25 2.716 6.751 2.504 1.00 0.00 C ATOM 349 C TYR A 25 3.961 5.916 2.220 1.00 0.00 C ATOM 350 O TYR A 25 3.991 4.716 2.483 1.00 0.00 O ATOM 351 CB TYR A 25 2.523 6.901 4.015 1.00 0.00 C ATOM 352 CG TYR A 25 3.815 7.098 4.774 1.00 0.00 C ATOM 353 CD1 TYR A 25 4.641 6.021 5.073 1.00 0.00 C ATOM 354 CD2 TYR A 25 4.213 8.364 5.190 1.00 0.00 C ATOM 355 CE1 TYR A 25 5.822 6.199 5.766 1.00 0.00 C ATOM 356 CE2 TYR A 25 5.393 8.549 5.883 1.00 0.00 C ATOM 357 CZ TYR A 25 6.195 7.464 6.170 1.00 0.00 C ATOM 358 OH TYR A 25 7.372 7.644 6.859 1.00 0.00 O ATOM 0 H TYR A 25 1.339 5.194 2.219 1.00 0.00 H new ATOM 0 HA TYR A 25 2.853 7.738 2.061 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.866 7.750 4.206 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.018 6.014 4.398 1.00 0.00 H new ATOM 0 HD1 TYR A 25 4.354 5.028 4.758 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.589 9.217 4.967 1.00 0.00 H new ATOM 0 HE1 TYR A 25 6.451 5.351 5.991 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.687 9.539 6.199 1.00 0.00 H new ATOM 0 HH TYR A 25 7.487 8.595 7.068 1.00 0.00 H new ATOM 368 N ASN A 26 4.988 6.565 1.682 1.00 0.00 N ATOM 369 CA ASN A 26 6.238 5.885 1.361 1.00 0.00 C ATOM 370 C ASN A 26 7.154 5.825 2.580 1.00 0.00 C ATOM 371 O ASN A 26 7.394 6.836 3.239 1.00 0.00 O ATOM 372 CB ASN A 26 6.951 6.598 0.209 1.00 0.00 C ATOM 373 CG ASN A 26 7.773 5.648 -0.638 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.958 5.879 -0.878 1.00 0.00 O ATOM 375 ND2 ASN A 26 7.146 4.571 -1.099 1.00 0.00 N ATOM 0 H ASN A 26 4.980 7.560 1.459 1.00 0.00 H new ATOM 0 HA ASN A 26 5.999 4.866 1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.212 7.095 -0.420 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.600 7.375 0.613 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.648 3.897 -1.676 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.163 4.419 -0.876 1.00 0.00 H new ATOM 382 N ALA A 27 7.662 4.632 2.873 1.00 0.00 N ATOM 383 CA ALA A 27 8.552 4.441 4.011 1.00 0.00 C ATOM 384 C ALA A 27 9.989 4.802 3.650 1.00 0.00 C ATOM 385 O ALA A 27 10.837 4.969 4.528 1.00 0.00 O ATOM 386 CB ALA A 27 8.475 3.004 4.505 1.00 0.00 C ATOM 0 H ALA A 27 7.472 3.784 2.338 1.00 0.00 H new ATOM 0 HA ALA A 27 8.228 5.107 4.811 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.145 2.875 5.355 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.453 2.779 4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.772 2.327 3.704 1.00 0.00 H new ATOM 392 N ARG A 28 10.257 4.921 2.353 1.00 0.00 N ATOM 393 CA ARG A 28 11.592 5.261 1.877 1.00 0.00 C ATOM 394 C ARG A 28 11.761 6.773 1.764 1.00 0.00 C ATOM 395 O ARG A 28 12.804 7.322 2.121 1.00 0.00 O ATOM 396 CB ARG A 28 11.855 4.604 0.521 1.00 0.00 C ATOM 397 CG ARG A 28 13.233 4.908 -0.045 1.00 0.00 C ATOM 398 CD ARG A 28 13.233 6.197 -0.852 1.00 0.00 C ATOM 399 NE ARG A 28 14.494 6.400 -1.560 1.00 0.00 N ATOM 400 CZ ARG A 28 15.640 6.684 -0.951 1.00 0.00 C ATOM 401 NH1 ARG A 28 15.684 6.797 0.369 1.00 0.00 N ATOM 402 NH2 ARG A 28 16.746 6.855 -1.665 1.00 0.00 N ATOM 0 H ARG A 28 9.567 4.787 1.614 1.00 0.00 H new ATOM 0 HA ARG A 28 12.315 4.886 2.601 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.743 3.524 0.622 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.098 4.938 -0.188 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.952 4.988 0.770 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.558 4.082 -0.677 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.414 6.175 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.051 7.041 -0.187 1.00 0.00 H new ATOM 0 HE ARG A 28 14.495 6.319 -2.577 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.836 6.666 0.921 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.566 7.015 0.833 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.716 6.768 -2.681 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.626 7.073 -1.198 1.00 0.00 H new ATOM 416 N THR A 29 10.727 7.443 1.264 1.00 0.00 N ATOM 417 CA THR A 29 10.761 8.890 1.101 1.00 0.00 C ATOM 418 C THR A 29 10.049 9.590 2.254 1.00 0.00 C ATOM 419 O THR A 29 10.301 10.763 2.530 1.00 0.00 O ATOM 420 CB THR A 29 10.109 9.322 -0.227 1.00 0.00 C ATOM 421 OG1 THR A 29 8.686 9.187 -0.140 1.00 0.00 O ATOM 422 CG2 THR A 29 10.634 8.487 -1.384 1.00 0.00 C ATOM 0 H THR A 29 9.855 7.005 0.965 1.00 0.00 H new ATOM 0 HA THR A 29 11.811 9.182 1.094 1.00 0.00 H new ATOM 0 HB THR A 29 10.364 10.366 -0.409 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.291 9.310 -1.028 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.159 8.810 -2.311 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.713 8.615 -1.465 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.406 7.436 -1.207 1.00 0.00 H new ATOM 430 N ARG A 30 9.162 8.863 2.923 1.00 0.00 N ATOM 431 CA ARG A 30 8.414 9.415 4.047 1.00 0.00 C ATOM 432 C ARG A 30 7.445 10.496 3.577 1.00 0.00 C ATOM 433 O ARG A 30 7.231 11.493 4.266 1.00 0.00 O ATOM 434 CB ARG A 30 9.372 9.992 5.090 1.00 0.00 C ATOM 435 CG ARG A 30 10.545 9.081 5.410 1.00 0.00 C ATOM 436 CD ARG A 30 11.763 9.876 5.855 1.00 0.00 C ATOM 437 NE ARG A 30 12.192 10.833 4.839 1.00 0.00 N ATOM 438 CZ ARG A 30 11.806 12.104 4.818 1.00 0.00 C ATOM 439 NH1 ARG A 30 10.988 12.568 5.752 1.00 0.00 N ATOM 440 NH2 ARG A 30 12.239 12.915 3.861 1.00 0.00 N ATOM 0 H ARG A 30 8.943 7.890 2.707 1.00 0.00 H new ATOM 0 HA ARG A 30 7.838 8.608 4.500 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.753 10.948 4.731 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.819 10.193 6.007 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.260 8.381 6.195 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.797 8.488 4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.532 10.407 6.779 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.582 9.191 6.077 1.00 0.00 H new ATOM 0 HE ARG A 30 12.822 10.508 4.106 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.653 11.949 6.490 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.694 13.544 5.733 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.869 12.563 3.140 1.00 0.00 H new ATOM 0 HH22 ARG A 30 11.942 13.891 3.846 1.00 0.00 H new ATOM 454 N GLU A 31 6.862 10.290 2.400 1.00 0.00 N ATOM 455 CA GLU A 31 5.917 11.248 1.838 1.00 0.00 C ATOM 456 C GLU A 31 4.491 10.710 1.906 1.00 0.00 C ATOM 457 O GLU A 31 4.269 9.559 2.281 1.00 0.00 O ATOM 458 CB GLU A 31 6.284 11.568 0.388 1.00 0.00 C ATOM 459 CG GLU A 31 7.544 12.406 0.248 1.00 0.00 C ATOM 460 CD GLU A 31 8.278 12.147 -1.053 1.00 0.00 C ATOM 461 OE1 GLU A 31 7.614 11.775 -2.043 1.00 0.00 O ATOM 462 OE2 GLU A 31 9.514 12.314 -1.081 1.00 0.00 O ATOM 0 H GLU A 31 7.027 9.469 1.818 1.00 0.00 H new ATOM 0 HA GLU A 31 5.970 12.162 2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.417 10.634 -0.159 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.453 12.096 -0.080 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.281 13.462 0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.210 12.195 1.084 1.00 0.00 H new ATOM 469 N SER A 32 3.530 11.553 1.544 1.00 0.00 N ATOM 470 CA SER A 32 2.124 11.164 1.569 1.00 0.00 C ATOM 471 C SER A 32 1.426 11.570 0.275 1.00 0.00 C ATOM 472 O SER A 32 1.324 12.754 -0.044 1.00 0.00 O ATOM 473 CB SER A 32 1.417 11.803 2.766 1.00 0.00 C ATOM 474 OG SER A 32 1.663 13.198 2.818 1.00 0.00 O ATOM 0 H SER A 32 3.698 12.509 1.230 1.00 0.00 H new ATOM 0 HA SER A 32 2.074 10.079 1.664 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.344 11.622 2.698 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.761 11.335 3.688 1.00 0.00 H new ATOM 0 HG SER A 32 1.630 13.570 1.912 1.00 0.00 H new ATOM 480 N ALA A 33 0.946 10.577 -0.467 1.00 0.00 N ATOM 481 CA ALA A 33 0.255 10.830 -1.726 1.00 0.00 C ATOM 482 C ALA A 33 -0.934 9.890 -1.898 1.00 0.00 C ATOM 483 O ALA A 33 -0.844 8.700 -1.598 1.00 0.00 O ATOM 484 CB ALA A 33 1.218 10.686 -2.895 1.00 0.00 C ATOM 0 H ALA A 33 1.023 9.591 -0.218 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.123 11.852 -1.705 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.689 10.878 -3.828 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.032 11.402 -2.786 1.00 0.00 H new ATOM 0 HB3 ALA A 33 1.624 9.675 -2.909 1.00 0.00 H new ATOM 490 N TRP A 34 -2.045 10.433 -2.382 1.00 0.00 N ATOM 491 CA TRP A 34 -3.252 9.642 -2.592 1.00 0.00 C ATOM 492 C TRP A 34 -2.923 8.314 -3.266 1.00 0.00 C ATOM 493 O TRP A 34 -3.076 7.248 -2.670 1.00 0.00 O ATOM 494 CB TRP A 34 -4.257 10.423 -3.441 1.00 0.00 C ATOM 495 CG TRP A 34 -4.807 11.632 -2.746 1.00 0.00 C ATOM 496 CD1 TRP A 34 -4.838 12.910 -3.227 1.00 0.00 C ATOM 497 CD2 TRP A 34 -5.404 11.675 -1.445 1.00 0.00 C ATOM 498 NE1 TRP A 34 -5.418 13.745 -2.303 1.00 0.00 N ATOM 499 CE2 TRP A 34 -5.775 13.012 -1.202 1.00 0.00 C ATOM 500 CE3 TRP A 34 -5.664 10.715 -0.464 1.00 0.00 C ATOM 501 CZ2 TRP A 34 -6.389 13.410 -0.017 1.00 0.00 C ATOM 502 CZ3 TRP A 34 -6.273 11.111 0.712 1.00 0.00 C ATOM 503 CH2 TRP A 34 -6.630 12.450 0.927 1.00 0.00 C ATOM 0 H TRP A 34 -2.135 11.417 -2.636 1.00 0.00 H new ATOM 0 HA TRP A 34 -3.694 9.434 -1.617 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -3.775 10.733 -4.368 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -5.081 9.764 -3.715 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -4.462 13.219 -4.191 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -5.560 14.749 -2.418 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -5.394 9.681 -0.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.665 14.441 0.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.477 10.377 1.478 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -7.105 12.729 1.856 1.00 0.00 H new ATOM 514 N THR A 35 -2.470 8.385 -4.514 1.00 0.00 N ATOM 515 CA THR A 35 -2.118 7.189 -5.270 1.00 0.00 C ATOM 516 C THR A 35 -0.622 6.908 -5.190 1.00 0.00 C ATOM 517 O THR A 35 0.181 7.818 -4.986 1.00 0.00 O ATOM 518 CB THR A 35 -2.528 7.319 -6.749 1.00 0.00 C ATOM 519 OG1 THR A 35 -2.261 6.094 -7.441 1.00 0.00 O ATOM 520 CG2 THR A 35 -1.777 8.460 -7.420 1.00 0.00 C ATOM 0 H THR A 35 -2.338 9.259 -5.023 1.00 0.00 H new ATOM 0 HA THR A 35 -2.664 6.359 -4.822 1.00 0.00 H new ATOM 0 HB THR A 35 -3.596 7.534 -6.790 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.526 6.184 -8.380 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.083 8.533 -8.464 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.005 9.396 -6.909 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.705 8.270 -7.368 1.00 0.00 H new