USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 226 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 191 ASN : amide:sc= 0.0113 K(o=-2.5,f=-1.4) USER MOD Set 1.2: A 196 THR OG1 : rot 180:sc= -2.48! USER MOD Set 1.3: A 198 THR OG1 : rot 88:sc= 0 USER MOD Single : A 179 MET CE :methyl -161:sc= -0.755 (180deg=-1.53) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 182 THR OG1 : rot -60:sc= -0.569! USER MOD Single : A 183 SER OG : rot -43:sc= 0.00901 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 186 GLN : amide:sc= -1.18 K(o=-1.2,f=-0.0099) USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -0.506 K(o=-0.51,f=-6.7!) USER MOD Single : A 195 GLN : amide:sc= -5.12! K(o=-5.1!,f=-0.84) USER MOD Single : A 197 THR OG1 : rot 42:sc= 0.189 USER MOD Single : A 200 GLN : amide:sc= -1.15 K(o=-1.2,f=-0.0023) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 173 10.322 2.275 -3.659 1.00 15.00 N ATOM 44 CA LEU A 173 9.096 1.642 -4.105 1.00 15.00 C ATOM 45 C LEU A 173 9.275 0.124 -4.074 1.00 15.00 C ATOM 46 O LEU A 173 9.930 -0.443 -4.945 1.00 15.00 O ATOM 47 CB LEU A 173 8.737 2.113 -5.522 1.00 15.00 C ATOM 48 CG LEU A 173 7.241 2.142 -5.864 1.00 15.00 C ATOM 49 CD1 LEU A 173 6.636 0.746 -5.852 1.00 15.00 C ATOM 50 CD2 LEU A 173 6.496 3.052 -4.902 1.00 15.00 C ATOM 0 HA LEU A 173 8.280 1.922 -3.439 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.141 3.116 -5.663 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.240 1.463 -6.238 1.00 15.00 H new ATOM 0 HG LEU A 173 7.140 2.537 -6.875 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.576 0.807 -6.099 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.145 0.123 -6.588 1.00 15.00 H new ATOM 0 HD13 LEU A 173 6.753 0.307 -4.861 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.436 3.062 -5.157 1.00 15.00 H new ATOM 0 HD22 LEU A 173 6.620 2.684 -3.883 1.00 15.00 H new ATOM 0 HD23 LEU A 173 6.896 4.063 -4.974 1.00 15.00 H new ATOM 62 N PRO A 174 8.750 -0.542 -3.035 1.00 15.00 N ATOM 63 CA PRO A 174 8.815 -2.001 -2.925 1.00 15.00 C ATOM 64 C PRO A 174 7.943 -2.672 -3.984 1.00 15.00 C ATOM 65 O PRO A 174 6.795 -2.284 -4.191 1.00 15.00 O ATOM 66 CB PRO A 174 8.306 -2.285 -1.501 1.00 15.00 C ATOM 67 CG PRO A 174 8.256 -0.961 -0.813 1.00 15.00 C ATOM 68 CD PRO A 174 8.061 0.063 -1.891 1.00 15.00 C ATOM 0 HA PRO A 174 9.817 -2.395 -3.091 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.321 -2.751 -1.524 1.00 15.00 H new ATOM 0 HB3 PRO A 174 8.971 -2.972 -0.978 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.439 -0.928 -0.092 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.177 -0.774 -0.261 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.005 0.236 -2.099 1.00 15.00 H new ATOM 0 HD3 PRO A 174 8.495 1.025 -1.619 1.00 15.00 H new ATOM 76 N ALA A 175 8.476 -3.707 -4.625 1.00 15.00 N ATOM 77 CA ALA A 175 7.859 -4.255 -5.831 1.00 15.00 C ATOM 78 C ALA A 175 6.844 -5.355 -5.527 1.00 15.00 C ATOM 79 O ALA A 175 6.126 -5.802 -6.417 1.00 15.00 O ATOM 80 CB ALA A 175 8.934 -4.783 -6.766 1.00 15.00 C ATOM 0 H ALA A 175 9.330 -4.182 -4.333 1.00 15.00 H new ATOM 0 HA ALA A 175 7.313 -3.442 -6.311 1.00 15.00 H new ATOM 0 HB1 ALA A 175 8.468 -5.190 -7.663 1.00 15.00 H new ATOM 0 HB2 ALA A 175 9.606 -3.971 -7.043 1.00 15.00 H new ATOM 0 HB3 ALA A 175 9.500 -5.567 -6.263 1.00 15.00 H new ATOM 86 N GLY A 176 6.782 -5.793 -4.280 1.00 15.00 N ATOM 87 CA GLY A 176 5.772 -6.764 -3.894 1.00 15.00 C ATOM 88 C GLY A 176 4.553 -6.094 -3.296 1.00 15.00 C ATOM 89 O GLY A 176 3.655 -6.756 -2.765 1.00 15.00 O ATOM 0 H GLY A 176 7.407 -5.498 -3.530 1.00 15.00 H new ATOM 0 HA2 GLY A 176 5.476 -7.348 -4.766 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.195 -7.462 -3.172 1.00 15.00 H new ATOM 93 N TRP A 177 4.519 -4.772 -3.397 1.00 15.00 N ATOM 94 CA TRP A 177 3.487 -3.974 -2.759 1.00 15.00 C ATOM 95 C TRP A 177 2.666 -3.228 -3.813 1.00 15.00 C ATOM 96 O TRP A 177 3.218 -2.652 -4.749 1.00 15.00 O ATOM 97 CB TRP A 177 4.126 -2.981 -1.774 1.00 15.00 C ATOM 98 CG TRP A 177 4.990 -3.634 -0.723 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.083 -4.424 -0.937 1.00 15.00 C ATOM 100 CD2 TRP A 177 4.851 -3.538 0.702 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.625 -4.829 0.254 1.00 15.00 N ATOM 102 CE2 TRP A 177 5.886 -4.302 1.275 1.00 15.00 C ATOM 103 CE3 TRP A 177 3.952 -2.888 1.549 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.044 -4.427 2.651 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.112 -3.014 2.912 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.150 -3.779 3.449 1.00 15.00 C ATOM 0 H TRP A 177 5.204 -4.227 -3.921 1.00 15.00 H new ATOM 0 HA TRP A 177 2.819 -4.635 -2.207 1.00 15.00 H new ATOM 0 HB2 TRP A 177 4.729 -2.266 -2.334 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.336 -2.414 -1.281 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.467 -4.692 -1.910 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.445 -5.426 0.361 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.145 -2.296 1.143 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.846 -5.016 3.071 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.423 -2.513 3.576 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.246 -3.859 4.522 1.00 15.00 H new ATOM 117 N GLU A 178 1.351 -3.249 -3.648 1.00 15.00 N ATOM 118 CA GLU A 178 0.439 -2.584 -4.570 1.00 15.00 C ATOM 119 C GLU A 178 0.193 -1.151 -4.110 1.00 15.00 C ATOM 120 O GLU A 178 -0.122 -0.918 -2.940 1.00 15.00 O ATOM 121 CB GLU A 178 -0.894 -3.342 -4.629 1.00 15.00 C ATOM 122 CG GLU A 178 -1.823 -2.861 -5.732 1.00 15.00 C ATOM 123 CD GLU A 178 -1.276 -3.157 -7.115 1.00 15.00 C ATOM 124 OE1 GLU A 178 -0.432 -2.386 -7.609 1.00 15.00 O ATOM 125 OE2 GLU A 178 -1.676 -4.181 -7.709 1.00 15.00 O1- ATOM 0 H GLU A 178 0.887 -3.725 -2.875 1.00 15.00 H new ATOM 0 HA GLU A 178 0.887 -2.572 -5.563 1.00 15.00 H new ATOM 0 HB2 GLU A 178 -0.692 -4.403 -4.774 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -1.401 -3.242 -3.670 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -2.796 -3.339 -5.619 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -1.981 -1.788 -5.628 1.00 15.00 H new ATOM 132 N MET A 179 0.312 -0.202 -5.032 1.00 15.00 N ATOM 133 CA MET A 179 0.142 1.206 -4.694 1.00 15.00 C ATOM 134 C MET A 179 -1.307 1.631 -4.848 1.00 15.00 C ATOM 135 O MET A 179 -1.802 1.783 -5.966 1.00 15.00 O ATOM 136 CB MET A 179 1.001 2.112 -5.580 1.00 15.00 C ATOM 137 CG MET A 179 2.484 1.816 -5.548 1.00 15.00 C ATOM 138 SD MET A 179 3.257 2.287 -3.992 1.00 15.00 S ATOM 139 CE MET A 179 3.060 4.068 -4.050 1.00 15.00 C ATOM 0 H MET A 179 0.524 -0.381 -6.014 1.00 15.00 H new ATOM 0 HA MET A 179 0.457 1.313 -3.656 1.00 15.00 H new ATOM 0 HB2 MET A 179 0.651 2.027 -6.609 1.00 15.00 H new ATOM 0 HB3 MET A 179 0.845 3.147 -5.275 1.00 15.00 H new ATOM 0 HG2 MET A 179 2.641 0.751 -5.718 1.00 15.00 H new ATOM 0 HG3 MET A 179 2.973 2.345 -6.366 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.760 4.534 -3.356 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.260 4.423 -5.061 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.040 4.331 -3.768 1.00 15.00 H new ATOM 149 N ALA A 180 -1.989 1.813 -3.737 1.00 15.00 N ATOM 150 CA ALA A 180 -3.324 2.373 -3.765 1.00 15.00 C ATOM 151 C ALA A 180 -3.282 3.811 -3.278 1.00 15.00 C ATOM 152 O ALA A 180 -3.394 4.089 -2.081 1.00 15.00 O ATOM 153 CB ALA A 180 -4.278 1.536 -2.944 1.00 15.00 C ATOM 0 H ALA A 180 -1.643 1.582 -2.806 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.694 2.366 -4.790 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -5.274 1.978 -2.981 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -4.314 0.524 -3.348 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.935 1.502 -1.910 1.00 15.00 H new ATOM 159 N LYS A 181 -3.085 4.719 -4.217 1.00 15.00 N ATOM 160 CA LYS A 181 -2.886 6.123 -3.908 1.00 15.00 C ATOM 161 C LYS A 181 -4.162 6.914 -4.175 1.00 15.00 C ATOM 162 O LYS A 181 -4.603 7.018 -5.319 1.00 15.00 O ATOM 163 CB LYS A 181 -1.745 6.682 -4.765 1.00 15.00 C ATOM 164 CG LYS A 181 -0.430 5.911 -4.652 1.00 15.00 C ATOM 165 CD LYS A 181 0.570 6.372 -5.700 1.00 15.00 C ATOM 166 CE LYS A 181 0.052 6.108 -7.105 1.00 15.00 C ATOM 167 NZ LYS A 181 1.020 6.533 -8.149 1.00 15.00 N1+ ATOM 0 H LYS A 181 -3.059 4.504 -5.214 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.630 6.217 -2.853 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.060 6.687 -5.808 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.569 7.719 -4.481 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.008 6.051 -3.657 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.620 4.844 -4.771 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.767 7.437 -5.576 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.518 5.854 -5.555 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.159 5.045 -7.219 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -0.890 6.637 -7.248 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.625 6.334 -9.090 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.203 7.553 -8.059 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 1.911 6.010 -8.030 1.00 15.00 H new ATOM 181 N THR A 182 -4.761 7.450 -3.124 1.00 15.00 N ATOM 182 CA THR A 182 -5.953 8.271 -3.273 1.00 15.00 C ATOM 183 C THR A 182 -5.646 9.724 -2.926 1.00 15.00 C ATOM 184 O THR A 182 -4.938 10.002 -1.950 1.00 15.00 O ATOM 185 CB THR A 182 -7.109 7.769 -2.382 1.00 15.00 C ATOM 186 OG1 THR A 182 -6.712 7.783 -1.008 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.536 6.364 -2.772 1.00 15.00 C ATOM 0 H THR A 182 -4.444 7.332 -2.162 1.00 15.00 H new ATOM 0 HA THR A 182 -6.265 8.198 -4.315 1.00 15.00 H new ATOM 0 HB THR A 182 -7.956 8.439 -2.526 1.00 15.00 H new ATOM 0 HG1 THR A 182 -5.939 7.193 -0.885 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.352 6.039 -2.126 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.871 6.360 -3.809 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.692 5.683 -2.661 1.00 15.00 H new ATOM 195 N SER A 183 -6.197 10.646 -3.711 1.00 15.00 N ATOM 196 CA SER A 183 -5.973 12.072 -3.502 1.00 15.00 C ATOM 197 C SER A 183 -6.708 12.534 -2.245 1.00 15.00 C ATOM 198 O SER A 183 -6.465 13.624 -1.725 1.00 15.00 O ATOM 199 CB SER A 183 -6.436 12.870 -4.728 1.00 15.00 C ATOM 200 OG SER A 183 -5.984 14.214 -4.677 1.00 15.00 O ATOM 0 H SER A 183 -6.804 10.429 -4.501 1.00 15.00 H new ATOM 0 HA SER A 183 -4.906 12.249 -3.366 1.00 15.00 H new ATOM 0 HB2 SER A 183 -6.063 12.394 -5.635 1.00 15.00 H new ATOM 0 HB3 SER A 183 -7.524 12.853 -4.784 1.00 15.00 H new ATOM 0 HG SER A 183 -6.105 14.566 -3.770 1.00 15.00 H new ATOM 206 N SER A 184 -7.622 11.692 -1.772 1.00 15.00 N ATOM 207 CA SER A 184 -8.351 11.943 -0.537 1.00 15.00 C ATOM 208 C SER A 184 -7.404 11.955 0.665 1.00 15.00 C ATOM 209 O SER A 184 -7.772 12.389 1.757 1.00 15.00 O ATOM 210 CB SER A 184 -9.438 10.885 -0.354 1.00 15.00 C ATOM 211 OG SER A 184 -10.264 10.812 -1.505 1.00 15.00 O ATOM 0 H SER A 184 -7.876 10.819 -2.234 1.00 15.00 H new ATOM 0 HA SER A 184 -8.819 12.925 -0.602 1.00 15.00 H new ATOM 0 HB2 SER A 184 -8.980 9.914 -0.167 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.043 11.126 0.520 1.00 15.00 H new ATOM 0 HG SER A 184 -10.953 10.128 -1.370 1.00 15.00 H new ATOM 217 N GLY A 185 -6.191 11.450 0.463 1.00 15.00 N ATOM 218 CA GLY A 185 -5.200 11.458 1.519 1.00 15.00 C ATOM 219 C GLY A 185 -4.969 10.085 2.111 1.00 15.00 C ATOM 220 O GLY A 185 -4.623 9.959 3.285 1.00 15.00 O ATOM 0 H GLY A 185 -5.878 11.035 -0.415 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.259 11.843 1.126 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -5.520 12.140 2.307 1.00 15.00 H new ATOM 224 N GLN A 186 -5.161 9.052 1.305 1.00 15.00 N ATOM 225 CA GLN A 186 -4.958 7.690 1.766 1.00 15.00 C ATOM 226 C GLN A 186 -4.036 6.937 0.816 1.00 15.00 C ATOM 227 O GLN A 186 -4.425 6.599 -0.303 1.00 15.00 O ATOM 228 CB GLN A 186 -6.293 6.947 1.891 1.00 15.00 C ATOM 229 CG GLN A 186 -7.251 7.554 2.904 1.00 15.00 C ATOM 230 CD GLN A 186 -8.587 6.832 2.956 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.229 6.766 4.002 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.020 6.296 1.825 1.00 15.00 N ATOM 0 H GLN A 186 -5.456 9.132 0.332 1.00 15.00 H new ATOM 0 HA GLN A 186 -4.494 7.737 2.751 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -6.778 6.928 0.915 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.095 5.912 2.169 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -6.791 7.530 3.892 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.419 8.602 2.656 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.458 6.372 0.977 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -9.915 5.808 1.802 1.00 15.00 H new ATOM 241 N ARG A 187 -2.805 6.715 1.243 1.00 15.00 N ATOM 242 CA ARG A 187 -1.886 5.881 0.490 1.00 15.00 C ATOM 243 C ARG A 187 -1.618 4.594 1.260 1.00 15.00 C ATOM 244 O ARG A 187 -0.729 4.536 2.111 1.00 15.00 O ATOM 245 CB ARG A 187 -0.578 6.622 0.167 1.00 15.00 C ATOM 246 CG ARG A 187 0.004 7.406 1.336 1.00 15.00 C ATOM 247 CD ARG A 187 1.316 8.083 0.960 1.00 15.00 C ATOM 248 NE ARG A 187 2.444 7.145 0.928 1.00 15.00 N ATOM 249 CZ ARG A 187 3.510 7.286 0.131 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.529 8.233 -0.802 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.548 6.464 0.253 1.00 15.00 N ATOM 0 H ARG A 187 -2.420 7.100 2.105 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.348 5.633 -0.466 1.00 15.00 H new ATOM 0 HB2 ARG A 187 0.162 5.897 -0.173 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.758 7.307 -0.661 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -0.714 8.158 1.663 1.00 15.00 H new ATOM 0 HG3 ARG A 187 0.169 6.735 2.179 1.00 15.00 H new ATOM 0 HD2 ARG A 187 1.211 8.553 -0.018 1.00 15.00 H new ATOM 0 HD3 ARG A 187 1.529 8.878 1.675 1.00 15.00 H new ATOM 0 HE ARG A 187 2.414 6.337 1.550 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.729 8.856 -0.913 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.344 8.337 -1.407 1.00 15.00 H new ATOM 0 HH21 ARG A 187 4.533 5.724 0.955 1.00 15.00 H new ATOM 0 HH22 ARG A 187 5.359 6.573 -0.355 1.00 15.00 H new ATOM 265 N TYR A 188 -2.441 3.586 1.005 1.00 15.00 N ATOM 266 CA TYR A 188 -2.319 2.310 1.683 1.00 15.00 C ATOM 267 C TYR A 188 -1.739 1.279 0.730 1.00 15.00 C ATOM 268 O TYR A 188 -2.104 1.227 -0.447 1.00 15.00 O ATOM 269 CB TYR A 188 -3.683 1.857 2.234 1.00 15.00 C ATOM 270 CG TYR A 188 -4.809 1.873 1.219 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.574 3.016 1.020 1.00 15.00 C ATOM 272 CD2 TYR A 188 -5.108 0.746 0.466 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.596 3.039 0.094 1.00 15.00 C ATOM 274 CE2 TYR A 188 -6.129 0.759 -0.464 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.869 1.910 -0.647 1.00 15.00 C ATOM 276 OH TYR A 188 -7.892 1.927 -1.567 1.00 15.00 O ATOM 0 H TYR A 188 -3.203 3.632 0.329 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.642 2.417 2.531 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.583 0.847 2.630 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.955 2.502 3.070 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.365 3.902 1.601 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.532 -0.156 0.610 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.179 3.937 -0.049 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -6.347 -0.125 -1.044 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.952 1.053 -2.005 1.00 15.00 H new ATOM 286 N PHE A 189 -0.842 0.458 1.239 1.00 15.00 N ATOM 287 CA PHE A 189 -0.127 -0.489 0.406 1.00 15.00 C ATOM 288 C PHE A 189 -0.609 -1.910 0.646 1.00 15.00 C ATOM 289 O PHE A 189 -0.820 -2.329 1.784 1.00 15.00 O ATOM 290 CB PHE A 189 1.376 -0.400 0.670 1.00 15.00 C ATOM 291 CG PHE A 189 1.950 0.966 0.420 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.665 1.638 -0.757 1.00 15.00 C ATOM 293 CD2 PHE A 189 2.759 1.585 1.361 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.178 2.894 -0.998 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.272 2.845 1.127 1.00 15.00 C ATOM 296 CZ PHE A 189 2.982 3.500 -0.054 1.00 15.00 C ATOM 0 H PHE A 189 -0.590 0.427 2.227 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.326 -0.232 -0.634 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.572 -0.684 1.704 1.00 15.00 H new ATOM 0 HB3 PHE A 189 1.891 -1.123 0.037 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.032 1.171 -1.497 1.00 15.00 H new ATOM 0 HD2 PHE A 189 2.990 1.077 2.285 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.951 3.403 -1.923 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.900 3.319 1.867 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.384 4.485 -0.239 1.00 15.00 H new ATOM 306 N LEU A 190 -0.786 -2.647 -0.435 1.00 15.00 N ATOM 307 CA LEU A 190 -1.105 -4.060 -0.350 1.00 15.00 C ATOM 308 C LEU A 190 0.156 -4.907 -0.435 1.00 15.00 C ATOM 309 O LEU A 190 1.019 -4.640 -1.257 1.00 15.00 O ATOM 310 CB LEU A 190 -2.019 -4.488 -1.497 1.00 15.00 C ATOM 311 CG LEU A 190 -3.519 -4.395 -1.255 1.00 15.00 C ATOM 312 CD1 LEU A 190 -4.226 -5.360 -2.190 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.868 -4.705 0.195 1.00 15.00 C ATOM 0 H LEU A 190 -0.714 -2.288 -1.387 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.603 -4.212 0.607 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.778 -3.879 -2.368 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.780 -5.520 -1.754 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.848 -3.375 -1.456 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -5.302 -5.303 -2.026 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -4.002 -5.096 -3.223 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.882 -6.375 -1.993 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.947 -4.630 0.334 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.540 -5.715 0.440 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -3.367 -3.992 0.850 1.00 15.00 H new ATOM 325 N ASN A 191 0.256 -5.951 0.371 1.00 15.00 N ATOM 326 CA ASN A 191 1.256 -6.969 0.111 1.00 15.00 C ATOM 327 C ASN A 191 0.631 -8.013 -0.788 1.00 15.00 C ATOM 328 O ASN A 191 -0.295 -8.713 -0.370 1.00 15.00 O ATOM 329 CB ASN A 191 1.763 -7.629 1.397 1.00 15.00 C ATOM 330 CG ASN A 191 2.751 -6.768 2.157 1.00 15.00 C ATOM 331 OD1 ASN A 191 3.958 -6.853 1.937 1.00 15.00 O ATOM 332 ND2 ASN A 191 2.252 -5.951 3.069 1.00 15.00 N ATOM 0 H ASN A 191 -0.328 -6.113 1.191 1.00 15.00 H new ATOM 0 HA ASN A 191 2.118 -6.501 -0.363 1.00 15.00 H new ATOM 0 HB2 ASN A 191 0.914 -7.853 2.042 1.00 15.00 H new ATOM 0 HB3 ASN A 191 2.234 -8.580 1.149 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.875 -5.361 3.621 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.244 -5.911 3.221 1.00 15.00 H new ATOM 339 N HIS A 192 1.113 -8.088 -2.032 1.00 15.00 N ATOM 340 CA HIS A 192 0.557 -9.009 -3.028 1.00 15.00 C ATOM 341 C HIS A 192 0.975 -10.444 -2.744 1.00 15.00 C ATOM 342 O HIS A 192 0.526 -11.376 -3.405 1.00 15.00 O ATOM 343 CB HIS A 192 0.996 -8.624 -4.446 1.00 15.00 C ATOM 344 CG HIS A 192 -0.032 -7.855 -5.221 1.00 15.00 C ATOM 345 ND1 HIS A 192 -1.248 -8.387 -5.590 1.00 15.00 N ATOM 346 CD2 HIS A 192 -0.015 -6.591 -5.705 1.00 15.00 C ATOM 347 CE1 HIS A 192 -1.934 -7.485 -6.269 1.00 15.00 C ATOM 348 NE2 HIS A 192 -1.209 -6.388 -6.350 1.00 15.00 N ATOM 0 H HIS A 192 1.889 -7.521 -2.374 1.00 15.00 H new ATOM 0 HA HIS A 192 -0.528 -8.935 -2.960 1.00 15.00 H new ATOM 0 HB2 HIS A 192 1.907 -8.029 -4.383 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.245 -9.531 -4.996 1.00 15.00 H new ATOM 0 HD2 HIS A 192 0.788 -5.876 -5.603 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.920 -7.623 -6.686 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -1.490 -5.526 -6.817 1.00 15.00 H new ATOM 357 N ILE A 193 1.825 -10.608 -1.748 1.00 15.00 N ATOM 358 CA ILE A 193 2.317 -11.921 -1.373 1.00 15.00 C ATOM 359 C ILE A 193 1.390 -12.538 -0.339 1.00 15.00 C ATOM 360 O ILE A 193 0.663 -13.491 -0.611 1.00 15.00 O ATOM 361 CB ILE A 193 3.727 -11.844 -0.748 1.00 15.00 C ATOM 362 CG1 ILE A 193 4.332 -10.447 -0.919 1.00 15.00 C ATOM 363 CG2 ILE A 193 4.636 -12.892 -1.367 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.261 -10.063 0.211 1.00 15.00 C ATOM 0 H ILE A 193 2.191 -9.843 -1.181 1.00 15.00 H new ATOM 0 HA ILE A 193 2.356 -12.523 -2.281 1.00 15.00 H new ATOM 0 HB ILE A 193 3.634 -12.043 0.320 1.00 15.00 H new ATOM 0 HG12 ILE A 193 4.879 -10.407 -1.861 1.00 15.00 H new ATOM 0 HG13 ILE A 193 3.528 -9.714 -0.986 1.00 15.00 H new ATOM 0 HG21 ILE A 193 5.627 -12.826 -0.917 1.00 15.00 H new ATOM 0 HG22 ILE A 193 4.222 -13.884 -1.189 1.00 15.00 H new ATOM 0 HG23 ILE A 193 4.713 -12.719 -2.440 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.657 -9.063 0.032 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.712 -10.073 1.153 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.084 -10.776 0.264 1.00 15.00 H new ATOM 376 N ASP A 194 1.407 -11.948 0.844 1.00 15.00 N ATOM 377 CA ASP A 194 0.662 -12.464 1.982 1.00 15.00 C ATOM 378 C ASP A 194 -0.795 -12.007 1.940 1.00 15.00 C ATOM 379 O ASP A 194 -1.641 -12.540 2.659 1.00 15.00 O ATOM 380 CB ASP A 194 1.326 -11.999 3.281 1.00 15.00 C ATOM 381 CG ASP A 194 0.773 -12.704 4.504 1.00 15.00 C ATOM 382 OD1 ASP A 194 1.146 -13.872 4.739 1.00 15.00 O1- ATOM 383 OD2 ASP A 194 -0.035 -12.099 5.234 1.00 15.00 O ATOM 0 H ASP A 194 1.936 -11.099 1.044 1.00 15.00 H new ATOM 0 HA ASP A 194 0.671 -13.553 1.938 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.400 -12.176 3.219 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.186 -10.924 3.392 1.00 15.00 H new ATOM 388 N GLN A 195 -1.064 -11.005 1.097 1.00 15.00 N ATOM 389 CA GLN A 195 -2.376 -10.361 1.023 1.00 15.00 C ATOM 390 C GLN A 195 -2.674 -9.654 2.339 1.00 15.00 C ATOM 391 O GLN A 195 -3.423 -10.151 3.181 1.00 15.00 O ATOM 392 CB GLN A 195 -3.490 -11.361 0.670 1.00 15.00 C ATOM 393 CG GLN A 195 -4.871 -10.730 0.521 1.00 15.00 C ATOM 394 CD GLN A 195 -5.058 -9.958 -0.778 1.00 15.00 C ATOM 395 OE1 GLN A 195 -6.174 -9.848 -1.284 1.00 15.00 O ATOM 396 NE2 GLN A 195 -3.977 -9.432 -1.337 1.00 15.00 N ATOM 0 H GLN A 195 -0.378 -10.619 0.448 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.349 -9.626 0.219 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -3.230 -11.864 -0.261 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -3.534 -12.127 1.444 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -5.626 -11.514 0.579 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -5.045 -10.057 1.361 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -3.067 -9.542 -0.890 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -4.056 -8.917 -2.214 1.00 15.00 H new ATOM 405 N THR A 196 -2.018 -8.523 2.539 1.00 15.00 N ATOM 406 CA THR A 196 -2.199 -7.756 3.766 1.00 15.00 C ATOM 407 C THR A 196 -2.460 -6.286 3.483 1.00 15.00 C ATOM 408 O THR A 196 -1.890 -5.704 2.555 1.00 15.00 O ATOM 409 CB THR A 196 -0.981 -7.879 4.702 1.00 15.00 C ATOM 410 OG1 THR A 196 0.227 -7.879 3.939 1.00 15.00 O ATOM 411 CG2 THR A 196 -1.057 -9.141 5.541 1.00 15.00 C ATOM 0 H THR A 196 -1.360 -8.116 1.875 1.00 15.00 H new ATOM 0 HA THR A 196 -3.072 -8.181 4.260 1.00 15.00 H new ATOM 0 HB THR A 196 -0.987 -7.021 5.374 1.00 15.00 H new ATOM 0 HG1 THR A 196 0.995 -7.956 4.543 1.00 15.00 H new ATOM 0 HG21 THR A 196 -0.184 -9.199 6.191 1.00 15.00 H new ATOM 0 HG22 THR A 196 -1.961 -9.120 6.149 1.00 15.00 H new ATOM 0 HG23 THR A 196 -1.081 -10.012 4.886 1.00 15.00 H new ATOM 419 N THR A 197 -3.320 -5.698 4.302 1.00 15.00 N ATOM 420 CA THR A 197 -3.669 -4.293 4.198 1.00 15.00 C ATOM 421 C THR A 197 -2.723 -3.448 5.051 1.00 15.00 C ATOM 422 O THR A 197 -2.712 -3.561 6.276 1.00 15.00 O ATOM 423 CB THR A 197 -5.124 -4.087 4.659 1.00 15.00 C ATOM 424 OG1 THR A 197 -5.350 -4.805 5.880 1.00 15.00 O ATOM 425 CG2 THR A 197 -6.103 -4.566 3.597 1.00 15.00 C ATOM 0 H THR A 197 -3.796 -6.187 5.060 1.00 15.00 H new ATOM 0 HA THR A 197 -3.573 -3.978 3.159 1.00 15.00 H new ATOM 0 HB THR A 197 -5.285 -3.022 4.823 1.00 15.00 H new ATOM 0 HG1 THR A 197 -4.577 -4.695 6.472 1.00 15.00 H new ATOM 0 HG21 THR A 197 -7.124 -4.410 3.946 1.00 15.00 H new ATOM 0 HG22 THR A 197 -5.945 -4.004 2.676 1.00 15.00 H new ATOM 0 HG23 THR A 197 -5.943 -5.627 3.407 1.00 15.00 H new ATOM 433 N THR A 198 -1.918 -2.621 4.399 1.00 15.00 N ATOM 434 CA THR A 198 -0.873 -1.875 5.084 1.00 15.00 C ATOM 435 C THR A 198 -1.144 -0.362 5.055 1.00 15.00 C ATOM 436 O THR A 198 -1.395 0.204 3.992 1.00 15.00 O ATOM 437 CB THR A 198 0.488 -2.160 4.421 1.00 15.00 C ATOM 438 OG1 THR A 198 0.665 -3.576 4.283 1.00 15.00 O ATOM 439 CG2 THR A 198 1.634 -1.582 5.232 1.00 15.00 C ATOM 0 H THR A 198 -1.969 -2.450 3.395 1.00 15.00 H new ATOM 0 HA THR A 198 -0.861 -2.199 6.125 1.00 15.00 H new ATOM 0 HB THR A 198 0.494 -1.684 3.441 1.00 15.00 H new ATOM 0 HG1 THR A 198 0.282 -3.872 3.431 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.579 -1.802 4.735 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.511 -0.502 5.317 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.636 -2.026 6.227 1.00 15.00 H new ATOM 447 N TRP A 199 -1.096 0.289 6.219 1.00 15.00 N ATOM 448 CA TRP A 199 -1.247 1.738 6.296 1.00 15.00 C ATOM 449 C TRP A 199 0.095 2.407 6.571 1.00 15.00 C ATOM 450 O TRP A 199 0.242 3.621 6.415 1.00 15.00 O ATOM 451 CB TRP A 199 -2.239 2.135 7.391 1.00 15.00 C ATOM 452 CG TRP A 199 -3.677 2.008 6.989 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.567 1.057 7.395 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.394 2.875 6.101 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.796 1.286 6.824 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.712 2.394 6.020 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.046 4.011 5.367 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.684 3.015 5.239 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -5.010 4.625 4.589 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.315 4.125 4.531 1.00 15.00 C ATOM 0 H TRP A 199 -0.954 -0.167 7.120 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.630 2.075 5.333 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.062 1.514 8.269 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.045 3.166 7.686 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.339 0.243 8.067 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.634 0.724 6.974 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.041 4.403 5.406 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.693 2.633 5.194 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.751 5.504 4.017 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.046 4.626 3.914 1.00 15.00 H new ATOM 471 N GLN A 200 1.061 1.612 7.006 1.00 15.00 N ATOM 472 CA GLN A 200 2.386 2.123 7.327 1.00 15.00 C ATOM 473 C GLN A 200 3.297 2.044 6.112 1.00 15.00 C ATOM 474 O GLN A 200 3.410 0.992 5.483 1.00 15.00 O ATOM 475 CB GLN A 200 3.001 1.321 8.475 1.00 15.00 C ATOM 476 CG GLN A 200 2.256 1.447 9.794 1.00 15.00 C ATOM 477 CD GLN A 200 2.901 0.635 10.903 1.00 15.00 C ATOM 478 OE1 GLN A 200 2.227 0.168 11.822 1.00 15.00 O ATOM 479 NE2 GLN A 200 4.211 0.458 10.823 1.00 15.00 N ATOM 0 H GLN A 200 0.952 0.607 7.145 1.00 15.00 H new ATOM 0 HA GLN A 200 2.284 3.165 7.629 1.00 15.00 H new ATOM 0 HB2 GLN A 200 3.037 0.270 8.190 1.00 15.00 H new ATOM 0 HB3 GLN A 200 4.031 1.647 8.620 1.00 15.00 H new ATOM 0 HG2 GLN A 200 2.220 2.496 10.089 1.00 15.00 H new ATOM 0 HG3 GLN A 200 1.226 1.118 9.659 1.00 15.00 H new ATOM 0 HE21 GLN A 200 4.734 0.861 10.045 1.00 15.00 H new ATOM 0 HE22 GLN A 200 4.697 -0.082 11.539 1.00 15.00 H new ATOM 488 N ASP A 201 3.953 3.149 5.790 1.00 15.00 N ATOM 489 CA ASP A 201 4.909 3.162 4.693 1.00 15.00 C ATOM 490 C ASP A 201 6.147 2.359 5.078 1.00 15.00 C ATOM 491 O ASP A 201 6.836 2.688 6.047 1.00 15.00 O ATOM 492 CB ASP A 201 5.300 4.592 4.322 1.00 15.00 C ATOM 493 CG ASP A 201 6.257 4.637 3.147 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.481 4.553 3.373 1.00 15.00 O ATOM 495 OD2 ASP A 201 5.787 4.753 1.996 1.00 15.00 O1- ATOM 0 H ASP A 201 3.842 4.043 6.269 1.00 15.00 H new ATOM 0 HA ASP A 201 4.440 2.705 3.821 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.403 5.161 4.080 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.761 5.076 5.183 1.00 15.00 H new ATOM 500 N PRO A 202 6.445 1.290 4.321 1.00 15.00 N ATOM 501 CA PRO A 202 7.533 0.369 4.647 1.00 15.00 C ATOM 502 C PRO A 202 8.912 1.027 4.635 1.00 15.00 C ATOM 503 O PRO A 202 9.881 0.451 5.124 1.00 15.00 O ATOM 504 CB PRO A 202 7.449 -0.727 3.576 1.00 15.00 C ATOM 505 CG PRO A 202 6.583 -0.181 2.488 1.00 15.00 C ATOM 506 CD PRO A 202 5.728 0.899 3.097 1.00 15.00 C ATOM 0 HA PRO A 202 7.420 -0.010 5.663 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.440 -0.977 3.196 1.00 15.00 H new ATOM 0 HB3 PRO A 202 7.025 -1.643 3.988 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.191 0.221 1.678 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.962 -0.968 2.060 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.612 1.744 2.418 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.727 0.532 3.323 1.00 15.00 H new