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= 1.83 K(o=3,f=-4.2!) USER MOD Set 1.2: A 198 THR OG1 : rot 129:sc= 1.19 USER MOD Set 2.1: A 182 THR OG1 : rot 110:sc= -1.32! USER MOD Set 2.2: A 186 GLN : amide:sc= -0.0955 K(o=-1.4,f=-4.2!) USER MOD Single : A 179 MET CE :methyl -162:sc= -0.235 (180deg=-0.708) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -1.12! C(o=-1.1!,f=-6.8!) USER MOD Single : A 195 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 196 THR OG1 : rot 180:sc= 0 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0.0783 USER MOD Single : A 200 GLN : amide:sc= -0.774 K(o=-0.77,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 173 11.483 2.021 -2.921 1.00 15.00 N ATOM 44 CA LEU A 173 10.104 1.656 -3.193 1.00 15.00 C ATOM 45 C LEU A 173 10.031 0.153 -3.447 1.00 15.00 C ATOM 46 O LEU A 173 10.389 -0.320 -4.528 1.00 15.00 O ATOM 47 CB LEU A 173 9.567 2.451 -4.401 1.00 15.00 C ATOM 48 CG LEU A 173 8.036 2.530 -4.545 1.00 15.00 C ATOM 49 CD1 LEU A 173 7.443 1.194 -4.971 1.00 15.00 C ATOM 50 CD2 LEU A 173 7.404 3.000 -3.243 1.00 15.00 C ATOM 0 HA LEU A 173 9.480 1.902 -2.334 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.957 3.467 -4.342 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.973 2.006 -5.310 1.00 15.00 H new ATOM 0 HG LEU A 173 7.814 3.255 -5.328 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.361 1.289 -5.062 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.864 0.899 -5.932 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.679 0.436 -4.224 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.322 3.051 -3.361 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.649 2.299 -2.445 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.788 3.988 -2.988 1.00 15.00 H new ATOM 62 N PRO A 174 9.629 -0.623 -2.427 1.00 15.00 N ATOM 63 CA PRO A 174 9.532 -2.082 -2.529 1.00 15.00 C ATOM 64 C PRO A 174 8.548 -2.508 -3.620 1.00 15.00 C ATOM 65 O PRO A 174 7.417 -2.028 -3.672 1.00 15.00 O ATOM 66 CB PRO A 174 9.049 -2.511 -1.132 1.00 15.00 C ATOM 67 CG PRO A 174 9.377 -1.365 -0.242 1.00 15.00 C ATOM 68 CD PRO A 174 9.241 -0.140 -1.093 1.00 15.00 C ATOM 0 HA PRO A 174 10.477 -2.547 -2.809 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.979 -2.718 -1.131 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.550 -3.422 -0.804 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.700 -1.326 0.612 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.388 -1.455 0.156 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.222 0.247 -1.084 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.891 0.665 -0.750 1.00 15.00 H new ATOM 76 N ALA A 175 8.980 -3.436 -4.468 1.00 15.00 N ATOM 77 CA ALA A 175 8.233 -3.787 -5.672 1.00 15.00 C ATOM 78 C ALA A 175 7.235 -4.907 -5.411 1.00 15.00 C ATOM 79 O ALA A 175 6.383 -5.200 -6.249 1.00 15.00 O ATOM 80 CB ALA A 175 9.190 -4.180 -6.788 1.00 15.00 C ATOM 0 H ALA A 175 9.846 -3.960 -4.343 1.00 15.00 H new ATOM 0 HA ALA A 175 7.667 -2.908 -5.979 1.00 15.00 H new ATOM 0 HB1 ALA A 175 8.621 -4.440 -7.681 1.00 15.00 H new ATOM 0 HB2 ALA A 175 9.853 -3.344 -7.011 1.00 15.00 H new ATOM 0 HB3 ALA A 175 9.783 -5.039 -6.473 1.00 15.00 H new ATOM 86 N GLY A 176 7.340 -5.530 -4.248 1.00 15.00 N ATOM 87 CA GLY A 176 6.363 -6.532 -3.855 1.00 15.00 C ATOM 88 C GLY A 176 5.157 -5.900 -3.193 1.00 15.00 C ATOM 89 O GLY A 176 4.287 -6.592 -2.653 1.00 15.00 O ATOM 0 H GLY A 176 8.081 -5.363 -3.568 1.00 15.00 H new ATOM 0 HA2 GLY A 176 6.045 -7.095 -4.732 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.825 -7.243 -3.170 1.00 15.00 H new ATOM 93 N TRP A 177 5.109 -4.576 -3.248 1.00 15.00 N ATOM 94 CA TRP A 177 4.065 -3.806 -2.596 1.00 15.00 C ATOM 95 C TRP A 177 3.233 -3.062 -3.635 1.00 15.00 C ATOM 96 O TRP A 177 3.772 -2.433 -4.546 1.00 15.00 O ATOM 97 CB TRP A 177 4.683 -2.817 -1.599 1.00 15.00 C ATOM 98 CG TRP A 177 5.451 -3.481 -0.492 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.510 -4.330 -0.625 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.231 -3.342 0.915 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.954 -4.737 0.605 1.00 15.00 N ATOM 102 CE2 TRP A 177 6.189 -4.143 1.568 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.320 -2.621 1.688 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.260 -4.242 2.951 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.393 -2.720 3.063 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.359 -3.524 3.681 1.00 15.00 C ATOM 0 H TRP A 177 5.794 -4.008 -3.747 1.00 15.00 H new ATOM 0 HA TRP A 177 3.412 -4.488 -2.051 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.348 -2.140 -2.136 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.890 -2.208 -1.165 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.938 -4.638 -1.567 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.729 -5.378 0.774 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.573 -1.998 1.220 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 7.001 -4.864 3.431 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.693 -2.168 3.673 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.391 -3.577 4.759 1.00 15.00 H new ATOM 117 N GLU A 178 1.920 -3.131 -3.484 1.00 15.00 N ATOM 118 CA GLU A 178 1.003 -2.491 -4.415 1.00 15.00 C ATOM 119 C GLU A 178 0.705 -1.070 -3.951 1.00 15.00 C ATOM 120 O GLU A 178 0.316 -0.858 -2.800 1.00 15.00 O ATOM 121 CB GLU A 178 -0.293 -3.302 -4.512 1.00 15.00 C ATOM 122 CG GLU A 178 -1.247 -2.811 -5.585 1.00 15.00 C ATOM 123 CD GLU A 178 -2.356 -3.803 -5.862 1.00 15.00 C ATOM 124 OE1 GLU A 178 -2.110 -4.765 -6.622 1.00 15.00 O ATOM 125 OE2 GLU A 178 -3.462 -3.637 -5.317 1.00 15.00 O1- ATOM 0 H GLU A 178 1.462 -3.628 -2.720 1.00 15.00 H new ATOM 0 HA GLU A 178 1.464 -2.450 -5.402 1.00 15.00 H new ATOM 0 HB2 GLU A 178 -0.044 -4.344 -4.711 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.801 -3.274 -3.548 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.681 -1.860 -5.275 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.692 -2.623 -6.504 1.00 15.00 H new ATOM 132 N MET A 179 0.875 -0.104 -4.847 1.00 15.00 N ATOM 133 CA MET A 179 0.636 1.290 -4.503 1.00 15.00 C ATOM 134 C MET A 179 -0.808 1.661 -4.778 1.00 15.00 C ATOM 135 O MET A 179 -1.174 1.969 -5.913 1.00 15.00 O ATOM 136 CB MET A 179 1.530 2.246 -5.303 1.00 15.00 C ATOM 137 CG MET A 179 3.018 2.000 -5.165 1.00 15.00 C ATOM 138 SD MET A 179 3.663 2.451 -3.545 1.00 15.00 S ATOM 139 CE MET A 179 3.488 4.234 -3.603 1.00 15.00 C ATOM 0 H MET A 179 1.175 -0.260 -5.809 1.00 15.00 H new ATOM 0 HA MET A 179 0.868 1.391 -3.443 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.262 2.173 -6.357 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.316 3.268 -4.989 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.224 0.946 -5.351 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.546 2.568 -5.931 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.118 4.687 -2.837 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.792 4.598 -4.585 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.447 4.504 -3.422 1.00 15.00 H new ATOM 149 N ALA A 180 -1.635 1.600 -3.754 1.00 15.00 N ATOM 150 CA ALA A 180 -3.003 2.049 -3.882 1.00 15.00 C ATOM 151 C ALA A 180 -3.107 3.496 -3.429 1.00 15.00 C ATOM 152 O ALA A 180 -3.309 3.785 -2.248 1.00 15.00 O ATOM 153 CB ALA A 180 -3.942 1.154 -3.098 1.00 15.00 C ATOM 0 H ALA A 180 -1.385 1.246 -2.831 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.302 1.990 -4.928 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.965 1.513 -3.210 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.872 0.134 -3.475 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.665 1.171 -2.044 1.00 15.00 H new ATOM 159 N LYS A 181 -2.917 4.399 -4.377 1.00 15.00 N ATOM 160 CA LYS A 181 -2.913 5.822 -4.089 1.00 15.00 C ATOM 161 C LYS A 181 -4.261 6.439 -4.436 1.00 15.00 C ATOM 162 O LYS A 181 -4.666 6.443 -5.600 1.00 15.00 O ATOM 163 CB LYS A 181 -1.821 6.534 -4.897 1.00 15.00 C ATOM 164 CG LYS A 181 -0.414 5.952 -4.754 1.00 15.00 C ATOM 165 CD LYS A 181 0.606 6.853 -5.437 1.00 15.00 C ATOM 166 CE LYS A 181 0.196 7.179 -6.867 1.00 15.00 C ATOM 167 NZ LYS A 181 0.967 8.326 -7.424 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.763 4.169 -5.359 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.716 5.946 -3.024 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.100 6.512 -5.951 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.795 7.581 -4.596 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.164 5.844 -3.699 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.380 4.955 -5.193 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.714 7.777 -4.869 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.580 6.364 -5.439 1.00 15.00 H new ATOM 0 HE2 LYS A 181 0.347 6.302 -7.496 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -0.869 7.411 -6.894 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.656 8.513 -8.398 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 0.803 9.171 -6.840 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 1.981 8.096 -7.423 1.00 15.00 H new ATOM 181 N THR A 182 -4.963 6.945 -3.439 1.00 15.00 N ATOM 182 CA THR A 182 -6.203 7.650 -3.691 1.00 15.00 C ATOM 183 C THR A 182 -5.984 9.150 -3.508 1.00 15.00 C ATOM 184 O THR A 182 -5.409 9.579 -2.501 1.00 15.00 O ATOM 185 CB THR A 182 -7.343 7.173 -2.766 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.129 7.631 -1.431 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.437 5.656 -2.765 1.00 15.00 C ATOM 0 H THR A 182 -4.698 6.881 -2.456 1.00 15.00 H new ATOM 0 HA THR A 182 -6.503 7.436 -4.717 1.00 15.00 H new ATOM 0 HB THR A 182 -8.276 7.589 -3.146 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.792 8.318 -1.211 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.247 5.342 -2.107 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.635 5.303 -3.777 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.497 5.233 -2.411 1.00 15.00 H new ATOM 195 N SER A 183 -6.438 9.946 -4.474 1.00 15.00 N ATOM 196 CA SER A 183 -6.234 11.390 -4.444 1.00 15.00 C ATOM 197 C SER A 183 -6.944 12.033 -3.250 1.00 15.00 C ATOM 198 O SER A 183 -6.658 13.174 -2.882 1.00 15.00 O ATOM 199 CB SER A 183 -6.729 12.005 -5.753 1.00 15.00 C ATOM 200 OG SER A 183 -6.183 11.317 -6.869 1.00 15.00 O ATOM 0 H SER A 183 -6.951 9.612 -5.290 1.00 15.00 H new ATOM 0 HA SER A 183 -5.167 11.583 -4.333 1.00 15.00 H new ATOM 0 HB2 SER A 183 -7.818 11.964 -5.791 1.00 15.00 H new ATOM 0 HB3 SER A 183 -6.448 13.057 -5.795 1.00 15.00 H new ATOM 0 HG SER A 183 -6.513 11.724 -7.697 1.00 15.00 H new ATOM 206 N SER A 184 -7.872 11.291 -2.651 1.00 15.00 N ATOM 207 CA SER A 184 -8.588 11.768 -1.479 1.00 15.00 C ATOM 208 C SER A 184 -7.664 11.816 -0.262 1.00 15.00 C ATOM 209 O SER A 184 -7.990 12.433 0.754 1.00 15.00 O ATOM 210 CB SER A 184 -9.796 10.875 -1.198 1.00 15.00 C ATOM 211 OG SER A 184 -10.626 10.772 -2.347 1.00 15.00 O ATOM 0 H SER A 184 -8.143 10.358 -2.961 1.00 15.00 H new ATOM 0 HA SER A 184 -8.940 12.780 -1.679 1.00 15.00 H new ATOM 0 HB2 SER A 184 -9.459 9.883 -0.898 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.369 11.282 -0.365 1.00 15.00 H new ATOM 0 HG SER A 184 -11.392 10.195 -2.146 1.00 15.00 H new ATOM 217 N GLY A 185 -6.514 11.155 -0.365 1.00 15.00 N ATOM 218 CA GLY A 185 -5.536 11.212 0.701 1.00 15.00 C ATOM 219 C GLY A 185 -5.332 9.888 1.417 1.00 15.00 C ATOM 220 O GLY A 185 -4.916 9.870 2.575 1.00 15.00 O ATOM 0 H GLY A 185 -6.245 10.583 -1.166 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.582 11.542 0.289 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -5.847 11.963 1.427 1.00 15.00 H new ATOM 224 N GLN A 186 -5.609 8.775 0.748 1.00 15.00 N ATOM 225 CA GLN A 186 -5.364 7.471 1.349 1.00 15.00 C ATOM 226 C GLN A 186 -4.216 6.777 0.633 1.00 15.00 C ATOM 227 O GLN A 186 -4.318 6.442 -0.547 1.00 15.00 O ATOM 228 CB GLN A 186 -6.605 6.562 1.321 1.00 15.00 C ATOM 229 CG GLN A 186 -7.797 7.071 2.122 1.00 15.00 C ATOM 230 CD GLN A 186 -8.720 7.962 1.318 1.00 15.00 C ATOM 231 OE1 GLN A 186 -8.565 9.181 1.292 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.688 7.353 0.645 1.00 15.00 N ATOM 0 H GLN A 186 -5.997 8.748 -0.195 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.109 7.647 2.394 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -6.914 6.427 0.285 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.325 5.579 1.700 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.363 6.219 2.500 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.435 7.623 2.989 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.782 6.339 0.693 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.338 7.899 0.079 1.00 15.00 H new ATOM 241 N ARG A 187 -3.116 6.587 1.342 1.00 15.00 N ATOM 242 CA ARG A 187 -1.982 5.868 0.794 1.00 15.00 C ATOM 243 C ARG A 187 -1.778 4.557 1.549 1.00 15.00 C ATOM 244 O ARG A 187 -1.150 4.527 2.607 1.00 15.00 O ATOM 245 CB ARG A 187 -0.706 6.727 0.823 1.00 15.00 C ATOM 246 CG ARG A 187 -0.399 7.356 2.178 1.00 15.00 C ATOM 247 CD ARG A 187 0.849 8.227 2.126 1.00 15.00 C ATOM 248 NE ARG A 187 2.074 7.448 1.910 1.00 15.00 N ATOM 249 CZ ARG A 187 3.175 7.936 1.326 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.182 9.175 0.846 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.269 7.188 1.218 1.00 15.00 N ATOM 0 H ARG A 187 -2.986 6.921 2.297 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.194 5.639 -0.250 1.00 15.00 H new ATOM 0 HB2 ARG A 187 0.140 6.109 0.523 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.800 7.520 0.081 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.249 7.957 2.501 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.264 6.570 2.921 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.743 8.959 1.326 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.937 8.784 3.059 1.00 15.00 H new ATOM 0 HE ARG A 187 2.087 6.477 2.223 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.347 9.756 0.922 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.022 9.545 0.401 1.00 15.00 H new ATOM 0 HH21 ARG A 187 4.273 6.235 1.582 1.00 15.00 H new ATOM 0 HH22 ARG A 187 5.104 7.567 0.772 1.00 15.00 H new ATOM 265 N TYR A 188 -2.369 3.487 1.036 1.00 15.00 N ATOM 266 CA TYR A 188 -2.246 2.181 1.661 1.00 15.00 C ATOM 267 C TYR A 188 -1.583 1.208 0.700 1.00 15.00 C ATOM 268 O TYR A 188 -1.937 1.132 -0.478 1.00 15.00 O ATOM 269 CB TYR A 188 -3.614 1.658 2.131 1.00 15.00 C ATOM 270 CG TYR A 188 -4.673 1.552 1.053 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.434 2.657 0.690 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.921 0.345 0.412 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.409 2.562 -0.286 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.894 0.241 -0.562 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.634 1.352 -0.910 1.00 15.00 C ATOM 276 OH TYR A 188 -7.608 1.250 -1.878 1.00 15.00 O ATOM 0 H TYR A 188 -2.938 3.499 0.189 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.617 2.276 2.546 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.474 0.674 2.577 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.985 2.315 2.918 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.261 3.605 1.178 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.343 -0.527 0.680 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.991 3.430 -0.558 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -6.075 -0.706 -1.049 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.637 0.331 -2.217 1.00 15.00 H new ATOM 286 N PHE A 189 -0.617 0.469 1.211 1.00 15.00 N ATOM 287 CA PHE A 189 0.175 -0.425 0.391 1.00 15.00 C ATOM 288 C PHE A 189 -0.223 -1.872 0.634 1.00 15.00 C ATOM 289 O PHE A 189 -0.417 -2.291 1.774 1.00 15.00 O ATOM 290 CB PHE A 189 1.667 -0.244 0.692 1.00 15.00 C ATOM 291 CG PHE A 189 2.161 1.159 0.494 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.670 1.941 -0.538 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.116 1.697 1.341 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.122 3.232 -0.722 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.572 2.988 1.162 1.00 15.00 C ATOM 296 CZ PHE A 189 3.076 3.756 0.128 1.00 15.00 C ATOM 0 H PHE A 189 -0.361 0.471 2.198 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.012 -0.179 -0.654 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.859 -0.544 1.722 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.241 -0.915 0.052 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.925 1.536 -1.207 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.508 1.100 2.151 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.730 3.832 -1.530 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.316 3.396 1.830 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.433 4.765 -0.016 1.00 15.00 H new ATOM 306 N LEU A 190 -0.333 -2.632 -0.438 1.00 15.00 N ATOM 307 CA LEU A 190 -0.561 -4.062 -0.327 1.00 15.00 C ATOM 308 C LEU A 190 0.757 -4.813 -0.274 1.00 15.00 C ATOM 309 O LEU A 190 1.634 -4.570 -1.100 1.00 15.00 O ATOM 310 CB LEU A 190 -1.332 -4.609 -1.527 1.00 15.00 C ATOM 311 CG LEU A 190 -2.848 -4.625 -1.425 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.378 -5.751 -2.299 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.303 -4.804 0.017 1.00 15.00 C ATOM 0 H LEU A 190 -0.269 -2.285 -1.395 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.136 -4.208 0.587 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.058 -4.020 -2.402 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -0.994 -5.629 -1.710 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.243 -3.669 -1.769 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.466 -5.778 -2.238 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.076 -5.582 -3.333 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -2.972 -6.702 -1.954 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.392 -4.811 0.057 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.919 -5.748 0.405 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.923 -3.981 0.623 1.00 15.00 H new ATOM 325 N ASN A 191 0.895 -5.757 0.644 1.00 15.00 N ATOM 326 CA ASN A 191 1.996 -6.690 0.563 1.00 15.00 C ATOM 327 C ASN A 191 1.525 -7.859 -0.263 1.00 15.00 C ATOM 328 O ASN A 191 0.734 -8.665 0.217 1.00 15.00 O ATOM 329 CB ASN A 191 2.435 -7.211 1.936 1.00 15.00 C ATOM 330 CG ASN A 191 2.890 -6.136 2.899 1.00 15.00 C ATOM 331 OD1 ASN A 191 2.399 -5.009 2.882 1.00 15.00 O ATOM 332 ND2 ASN A 191 3.833 -6.487 3.759 1.00 15.00 N ATOM 0 H ASN A 191 0.269 -5.893 1.438 1.00 15.00 H new ATOM 0 HA ASN A 191 2.853 -6.179 0.124 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.605 -7.756 2.386 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.247 -7.924 1.797 1.00 15.00 H new ATOM 0 HD21 ASN A 191 4.178 -5.812 4.441 1.00 15.00 H new ATOM 0 HD22 ASN A 191 4.214 -7.433 3.740 1.00 15.00 H new ATOM 339 N HIS A 192 1.954 -7.936 -1.515 1.00 15.00 N ATOM 340 CA HIS A 192 1.503 -9.013 -2.390 1.00 15.00 C ATOM 341 C HIS A 192 2.159 -10.327 -2.003 1.00 15.00 C ATOM 342 O HIS A 192 1.709 -11.399 -2.403 1.00 15.00 O ATOM 343 CB HIS A 192 1.774 -8.700 -3.863 1.00 15.00 C ATOM 344 CG HIS A 192 0.610 -8.073 -4.568 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.373 -8.810 -5.193 1.00 15.00 N ATOM 346 CD2 HIS A 192 0.269 -6.777 -4.738 1.00 15.00 C ATOM 347 CE1 HIS A 192 -1.265 -7.994 -5.719 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.901 -6.757 -5.458 1.00 15.00 N ATOM 0 H HIS A 192 2.604 -7.277 -1.944 1.00 15.00 H new ATOM 0 HA HIS A 192 0.424 -9.104 -2.263 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.632 -8.032 -3.932 1.00 15.00 H new ATOM 0 HB3 HIS A 192 2.046 -9.622 -4.377 1.00 15.00 H new ATOM 0 HD2 HIS A 192 0.814 -5.918 -4.376 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.145 -8.291 -6.270 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -1.406 -5.918 -5.744 1.00 15.00 H new ATOM 357 N ILE A 193 3.218 -10.237 -1.216 1.00 15.00 N ATOM 358 CA ILE A 193 3.916 -11.422 -0.745 1.00 15.00 C ATOM 359 C ILE A 193 3.331 -11.910 0.577 1.00 15.00 C ATOM 360 O ILE A 193 3.406 -13.094 0.898 1.00 15.00 O ATOM 361 CB ILE A 193 5.442 -11.187 -0.592 1.00 15.00 C ATOM 362 CG1 ILE A 193 5.812 -9.698 -0.715 1.00 15.00 C ATOM 363 CG2 ILE A 193 6.200 -12.002 -1.625 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.668 -8.907 0.569 1.00 15.00 C ATOM 0 H ILE A 193 3.614 -9.355 -0.890 1.00 15.00 H new ATOM 0 HA ILE A 193 3.774 -12.190 -1.506 1.00 15.00 H new ATOM 0 HB ILE A 193 5.726 -11.512 0.409 1.00 15.00 H new ATOM 0 HG12 ILE A 193 6.843 -9.620 -1.061 1.00 15.00 H new ATOM 0 HG13 ILE A 193 5.183 -9.242 -1.480 1.00 15.00 H new ATOM 0 HG21 ILE A 193 7.270 -11.831 -1.510 1.00 15.00 H new ATOM 0 HG22 ILE A 193 5.985 -13.061 -1.482 1.00 15.00 H new ATOM 0 HG23 ILE A 193 5.890 -11.700 -2.625 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.949 -7.869 0.390 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.633 -8.949 0.908 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.318 -9.333 1.333 1.00 15.00 H new ATOM 376 N ASP A 194 2.743 -10.997 1.336 1.00 15.00 N ATOM 377 CA ASP A 194 2.124 -11.349 2.609 1.00 15.00 C ATOM 378 C ASP A 194 0.610 -11.472 2.466 1.00 15.00 C ATOM 379 O ASP A 194 -0.054 -12.074 3.312 1.00 15.00 O ATOM 380 CB ASP A 194 2.456 -10.309 3.682 1.00 15.00 C ATOM 381 CG ASP A 194 3.941 -10.195 3.956 1.00 15.00 C ATOM 382 OD1 ASP A 194 4.518 -11.138 4.534 1.00 15.00 O ATOM 383 OD2 ASP A 194 4.534 -9.155 3.598 1.00 15.00 O1- ATOM 0 H ASP A 194 2.681 -10.008 1.095 1.00 15.00 H new ATOM 0 HA ASP A 194 2.527 -12.315 2.914 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.074 -9.337 3.369 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.941 -10.571 4.606 1.00 15.00 H new ATOM 388 N GLN A 195 0.078 -10.866 1.397 1.00 15.00 N ATOM 389 CA GLN A 195 -1.367 -10.790 1.152 1.00 15.00 C ATOM 390 C GLN A 195 -2.030 -9.977 2.269 1.00 15.00 C ATOM 391 O GLN A 195 -3.222 -10.114 2.549 1.00 15.00 O ATOM 392 CB GLN A 195 -1.961 -12.205 1.051 1.00 15.00 C ATOM 393 CG GLN A 195 -3.364 -12.249 0.463 1.00 15.00 C ATOM 394 CD GLN A 195 -3.887 -13.664 0.305 1.00 15.00 C ATOM 395 OE1 GLN A 195 -3.701 -14.301 -0.734 1.00 15.00 O ATOM 396 NE2 GLN A 195 -4.539 -14.169 1.340 1.00 15.00 N ATOM 0 H GLN A 195 0.640 -10.413 0.676 1.00 15.00 H new ATOM 0 HA GLN A 195 -1.556 -10.286 0.204 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -1.302 -12.821 0.439 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -1.981 -12.651 2.045 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -4.041 -11.685 1.105 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -3.362 -11.756 -0.509 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -4.672 -13.609 2.182 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -4.909 -15.119 1.296 1.00 15.00 H new ATOM 405 N THR A 196 -1.254 -9.068 2.849 1.00 15.00 N ATOM 406 CA THR A 196 -1.705 -8.307 4.008 1.00 15.00 C ATOM 407 C THR A 196 -1.912 -6.835 3.652 1.00 15.00 C ATOM 408 O THR A 196 -1.264 -6.302 2.745 1.00 15.00 O ATOM 409 CB THR A 196 -0.721 -8.430 5.198 1.00 15.00 C ATOM 410 OG1 THR A 196 -1.400 -8.124 6.424 1.00 15.00 O ATOM 411 CG2 THR A 196 0.465 -7.488 5.046 1.00 15.00 C ATOM 0 H THR A 196 -0.310 -8.840 2.536 1.00 15.00 H new ATOM 0 HA THR A 196 -2.660 -8.734 4.314 1.00 15.00 H new ATOM 0 HB THR A 196 -0.351 -9.455 5.213 1.00 15.00 H new ATOM 0 HG1 THR A 196 -0.774 -8.205 7.174 1.00 15.00 H new ATOM 0 HG21 THR A 196 1.133 -7.603 5.900 1.00 15.00 H new ATOM 0 HG22 THR A 196 1.004 -7.726 4.129 1.00 15.00 H new ATOM 0 HG23 THR A 196 0.109 -6.459 5.000 1.00 15.00 H new ATOM 419 N THR A 197 -2.842 -6.201 4.351 1.00 15.00 N ATOM 420 CA THR A 197 -3.147 -4.798 4.147 1.00 15.00 C ATOM 421 C THR A 197 -2.278 -3.915 5.048 1.00 15.00 C ATOM 422 O THR A 197 -2.204 -4.128 6.259 1.00 15.00 O ATOM 423 CB THR A 197 -4.637 -4.552 4.435 1.00 15.00 C ATOM 424 OG1 THR A 197 -5.067 -5.424 5.488 1.00 15.00 O ATOM 425 CG2 THR A 197 -5.479 -4.796 3.191 1.00 15.00 C ATOM 0 H THR A 197 -3.405 -6.647 5.075 1.00 15.00 H new ATOM 0 HA THR A 197 -2.930 -4.537 3.111 1.00 15.00 H new ATOM 0 HB THR A 197 -4.767 -3.513 4.737 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.016 -5.268 5.675 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.529 -4.615 3.421 1.00 15.00 H new ATOM 0 HG22 THR A 197 -5.160 -4.120 2.397 1.00 15.00 H new ATOM 0 HG23 THR A 197 -5.352 -5.827 2.862 1.00 15.00 H new ATOM 433 N THR A 198 -1.611 -2.938 4.445 1.00 15.00 N ATOM 434 CA THR A 198 -0.666 -2.085 5.155 1.00 15.00 C ATOM 435 C THR A 198 -1.012 -0.599 4.974 1.00 15.00 C ATOM 436 O THR A 198 -1.275 -0.151 3.858 1.00 15.00 O ATOM 437 CB THR A 198 0.763 -2.355 4.627 1.00 15.00 C ATOM 438 OG1 THR A 198 1.146 -3.703 4.929 1.00 15.00 O ATOM 439 CG2 THR A 198 1.784 -1.388 5.212 1.00 15.00 C ATOM 0 H THR A 198 -1.709 -2.715 3.454 1.00 15.00 H new ATOM 0 HA THR A 198 -0.722 -2.318 6.218 1.00 15.00 H new ATOM 0 HB THR A 198 0.747 -2.204 3.548 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.468 -4.142 4.114 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.772 -1.616 4.812 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.512 -0.367 4.946 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.800 -1.488 6.297 1.00 15.00 H new ATOM 447 N TRP A 199 -1.036 0.163 6.069 1.00 15.00 N ATOM 448 CA TRP A 199 -1.228 1.611 5.987 1.00 15.00 C ATOM 449 C TRP A 199 0.087 2.347 6.195 1.00 15.00 C ATOM 450 O TRP A 199 0.251 3.485 5.761 1.00 15.00 O ATOM 451 CB TRP A 199 -2.222 2.107 7.038 1.00 15.00 C ATOM 452 CG TRP A 199 -3.655 1.810 6.738 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.383 0.754 7.193 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.543 2.595 5.934 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.671 0.833 6.727 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.792 1.952 5.946 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.400 3.780 5.202 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.893 2.455 5.258 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -5.494 4.274 4.519 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.725 3.612 4.552 1.00 15.00 C ATOM 0 H TRP A 199 -0.926 -0.196 7.017 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.619 1.817 4.991 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -1.967 1.659 7.998 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.105 3.185 7.148 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.002 -0.032 7.828 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.417 0.167 6.929 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.453 4.298 5.172 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.846 1.948 5.282 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.397 5.187 3.950 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.561 4.025 4.007 1.00 15.00 H new ATOM 471 N GLN A 200 1.011 1.703 6.888 1.00 15.00 N ATOM 472 CA GLN A 200 2.259 2.345 7.265 1.00 15.00 C ATOM 473 C GLN A 200 3.314 2.134 6.193 1.00 15.00 C ATOM 474 O GLN A 200 3.604 1.002 5.815 1.00 15.00 O ATOM 475 CB GLN A 200 2.762 1.787 8.600 1.00 15.00 C ATOM 476 CG GLN A 200 1.719 1.798 9.708 1.00 15.00 C ATOM 477 CD GLN A 200 1.162 3.180 10.005 1.00 15.00 C ATOM 478 OE1 GLN A 200 0.003 3.317 10.398 1.00 15.00 O ATOM 479 NE2 GLN A 200 1.978 4.209 9.836 1.00 15.00 N ATOM 0 H GLN A 200 0.921 0.736 7.201 1.00 15.00 H new ATOM 0 HA GLN A 200 2.073 3.414 7.371 1.00 15.00 H new ATOM 0 HB2 GLN A 200 3.105 0.764 8.448 1.00 15.00 H new ATOM 0 HB3 GLN A 200 3.626 2.368 8.923 1.00 15.00 H new ATOM 0 HG2 GLN A 200 0.898 1.137 9.430 1.00 15.00 H new ATOM 0 HG3 GLN A 200 2.162 1.391 10.617 1.00 15.00 H new ATOM 0 HE21 GLN A 200 2.932 4.055 9.509 1.00 15.00 H new ATOM 0 HE22 GLN A 200 1.653 5.155 10.033 1.00 15.00 H new ATOM 488 N ASP A 201 3.880 3.230 5.709 1.00 15.00 N ATOM 489 CA ASP A 201 4.948 3.168 4.718 1.00 15.00 C ATOM 490 C ASP A 201 6.126 2.373 5.277 1.00 15.00 C ATOM 491 O ASP A 201 6.727 2.768 6.277 1.00 15.00 O ATOM 492 CB ASP A 201 5.402 4.580 4.334 1.00 15.00 C ATOM 493 CG ASP A 201 6.409 4.597 3.196 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.455 3.922 3.301 1.00 15.00 O1- ATOM 495 OD2 ASP A 201 6.173 5.322 2.206 1.00 15.00 O ATOM 0 H ASP A 201 3.618 4.176 5.986 1.00 15.00 H new ATOM 0 HA ASP A 201 4.571 2.670 3.825 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.531 5.170 4.048 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.842 5.063 5.207 1.00 15.00 H new ATOM 500 N PRO A 202 6.455 1.234 4.639 1.00 15.00 N ATOM 501 CA PRO A 202 7.508 0.320 5.101 1.00 15.00 C ATOM 502 C PRO A 202 8.889 0.966 5.245 1.00 15.00 C ATOM 503 O PRO A 202 9.789 0.376 5.834 1.00 15.00 O ATOM 504 CB PRO A 202 7.555 -0.780 4.030 1.00 15.00 C ATOM 505 CG PRO A 202 6.773 -0.258 2.871 1.00 15.00 C ATOM 506 CD PRO A 202 5.788 0.731 3.428 1.00 15.00 C ATOM 0 HA PRO A 202 7.273 -0.038 6.103 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.583 -0.999 3.740 1.00 15.00 H new ATOM 0 HB3 PRO A 202 7.124 -1.709 4.405 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.430 0.218 2.143 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.258 -1.068 2.354 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.582 1.534 2.720 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.834 0.259 3.662 1.00 15.00 H new