USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 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= 0.741 K(o=0.87,f=0.36) USER MOD Set 1.2: A 198 THR OG1 : rot 164:sc= 0.132 USER MOD Single : A 179 MET CE :methyl -160:sc= -0.176 (180deg=-0.779) USER MOD Single : A 181 LYS NZ :NH3+ -173:sc=-0.00712 (180deg=-0.085) USER MOD Single : A 182 THR OG1 : rot -55:sc= -1.22! USER MOD Single : A 183 SER OG : rot -20:sc= 0.194 USER MOD Single : A 184 SER OG : rot 180:sc= 0.00862 USER MOD Single : A 186 GLN : amide:sc= -0.409 X(o=-0.41,f=0) USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -5! C(o=-5!,f=-6!) USER MOD Single : A 195 GLN : amide:sc= -0.579 X(o=-0.58,f=-0.32) USER MOD Single : A 196 THR OG1 : rot 180:sc= 0 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= -0.171 X(o=-0.17,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 173 11.464 2.166 -3.436 1.00 15.00 N ATOM 44 CA LEU A 173 10.176 1.614 -3.822 1.00 15.00 C ATOM 45 C LEU A 173 10.252 0.092 -3.866 1.00 15.00 C ATOM 46 O LEU A 173 10.835 -0.480 -4.787 1.00 15.00 O ATOM 47 CB LEU A 173 9.734 2.185 -5.183 1.00 15.00 C ATOM 48 CG LEU A 173 8.223 2.158 -5.472 1.00 15.00 C ATOM 49 CD1 LEU A 173 7.737 0.745 -5.756 1.00 15.00 C ATOM 50 CD2 LEU A 173 7.450 2.760 -4.307 1.00 15.00 C ATOM 0 HA LEU A 173 9.431 1.899 -3.079 1.00 15.00 H new ATOM 0 HB2 LEU A 173 10.077 3.217 -5.249 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.243 1.629 -5.970 1.00 15.00 H new ATOM 0 HG LEU A 173 8.043 2.758 -6.364 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.666 0.762 -5.956 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.262 0.347 -6.625 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.935 0.112 -4.891 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.383 2.734 -4.526 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.649 2.185 -3.403 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.764 3.793 -4.157 1.00 15.00 H new ATOM 62 N PRO A 174 9.705 -0.578 -2.840 1.00 15.00 N ATOM 63 CA PRO A 174 9.637 -2.042 -2.796 1.00 15.00 C ATOM 64 C PRO A 174 8.714 -2.581 -3.895 1.00 15.00 C ATOM 65 O PRO A 174 7.616 -2.065 -4.099 1.00 15.00 O ATOM 66 CB PRO A 174 9.085 -2.343 -1.391 1.00 15.00 C ATOM 67 CG PRO A 174 9.187 -1.066 -0.627 1.00 15.00 C ATOM 68 CD PRO A 174 9.118 0.036 -1.641 1.00 15.00 C ATOM 0 HA PRO A 174 10.602 -2.518 -2.971 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.051 -2.685 -1.443 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.659 -3.134 -0.908 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.377 -0.980 0.097 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.121 -1.021 -0.067 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.092 0.360 -1.815 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.680 0.914 -1.321 1.00 15.00 H new ATOM 76 N ALA A 175 9.143 -3.644 -4.572 1.00 15.00 N ATOM 77 CA ALA A 175 8.506 -4.068 -5.821 1.00 15.00 C ATOM 78 C ALA A 175 7.361 -5.055 -5.601 1.00 15.00 C ATOM 79 O ALA A 175 6.626 -5.378 -6.535 1.00 15.00 O ATOM 80 CB ALA A 175 9.545 -4.674 -6.753 1.00 15.00 C ATOM 0 H ALA A 175 9.927 -4.227 -4.279 1.00 15.00 H new ATOM 0 HA ALA A 175 8.072 -3.177 -6.274 1.00 15.00 H new ATOM 0 HB1 ALA A 175 9.064 -4.987 -7.680 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.312 -3.932 -6.975 1.00 15.00 H new ATOM 0 HB3 ALA A 175 10.005 -5.538 -6.273 1.00 15.00 H new ATOM 86 N GLY A 176 7.202 -5.532 -4.379 1.00 15.00 N ATOM 87 CA GLY A 176 6.086 -6.409 -4.080 1.00 15.00 C ATOM 88 C GLY A 176 4.918 -5.639 -3.499 1.00 15.00 C ATOM 89 O GLY A 176 3.936 -6.227 -3.036 1.00 15.00 O ATOM 0 H GLY A 176 7.819 -5.332 -3.592 1.00 15.00 H new ATOM 0 HA2 GLY A 176 5.770 -6.921 -4.989 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.404 -7.177 -3.375 1.00 15.00 H new ATOM 93 N TRP A 177 5.023 -4.314 -3.545 1.00 15.00 N ATOM 94 CA TRP A 177 4.062 -3.440 -2.894 1.00 15.00 C ATOM 95 C TRP A 177 3.285 -2.620 -3.924 1.00 15.00 C ATOM 96 O TRP A 177 3.858 -2.044 -4.845 1.00 15.00 O ATOM 97 CB TRP A 177 4.777 -2.520 -1.893 1.00 15.00 C ATOM 98 CG TRP A 177 5.533 -3.267 -0.825 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.582 -4.116 -1.015 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.312 -3.227 0.591 1.00 15.00 C ATOM 101 NE1 TRP A 177 7.024 -4.609 0.184 1.00 15.00 N ATOM 102 CE2 TRP A 177 6.263 -4.080 1.184 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.407 -2.560 1.415 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.332 -4.279 2.557 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.478 -2.757 2.779 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.436 -3.609 3.336 1.00 15.00 C ATOM 0 H TRP A 177 5.772 -3.822 -4.032 1.00 15.00 H new ATOM 0 HA TRP A 177 3.347 -4.057 -2.350 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.470 -1.876 -2.434 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.041 -1.870 -1.419 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.006 -4.365 -1.977 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.796 -5.264 0.308 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.663 -1.900 0.993 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 7.068 -4.940 2.991 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.782 -2.245 3.427 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.467 -3.739 4.408 1.00 15.00 H new ATOM 117 N GLU A 178 1.973 -2.575 -3.736 1.00 15.00 N ATOM 118 CA GLU A 178 1.073 -1.857 -4.632 1.00 15.00 C ATOM 119 C GLU A 178 0.898 -0.416 -4.164 1.00 15.00 C ATOM 120 O GLU A 178 0.675 -0.171 -2.977 1.00 15.00 O ATOM 121 CB GLU A 178 -0.298 -2.550 -4.652 1.00 15.00 C ATOM 122 CG GLU A 178 -1.348 -1.827 -5.490 1.00 15.00 C ATOM 123 CD GLU A 178 -1.010 -1.791 -6.967 1.00 15.00 C ATOM 124 OE1 GLU A 178 -0.095 -1.036 -7.359 1.00 15.00 O1- ATOM 125 OE2 GLU A 178 -1.654 -2.524 -7.746 1.00 15.00 O ATOM 0 H GLU A 178 1.501 -3.035 -2.958 1.00 15.00 H new ATOM 0 HA GLU A 178 1.503 -1.859 -5.633 1.00 15.00 H new ATOM 0 HB2 GLU A 178 -0.176 -3.563 -5.036 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.663 -2.639 -3.629 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -2.312 -2.318 -5.356 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -1.457 -0.806 -5.123 1.00 15.00 H new ATOM 132 N MET A 179 0.951 0.527 -5.098 1.00 15.00 N ATOM 133 CA MET A 179 0.734 1.926 -4.768 1.00 15.00 C ATOM 134 C MET A 179 -0.739 2.272 -4.887 1.00 15.00 C ATOM 135 O MET A 179 -1.209 2.643 -5.965 1.00 15.00 O ATOM 136 CB MET A 179 1.525 2.869 -5.678 1.00 15.00 C ATOM 137 CG MET A 179 3.028 2.673 -5.653 1.00 15.00 C ATOM 138 SD MET A 179 3.781 3.127 -4.081 1.00 15.00 S ATOM 139 CE MET A 179 3.469 4.893 -4.051 1.00 15.00 C ATOM 0 H MET A 179 1.141 0.347 -6.084 1.00 15.00 H new ATOM 0 HA MET A 179 1.081 2.061 -3.743 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.174 2.741 -6.702 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.303 3.897 -5.392 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.255 1.629 -5.868 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.478 3.267 -6.448 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.156 5.372 -3.353 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.619 5.306 -5.048 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.442 5.076 -3.733 1.00 15.00 H new ATOM 149 N ALA A 180 -1.478 2.117 -3.802 1.00 15.00 N ATOM 150 CA ALA A 180 -2.865 2.528 -3.799 1.00 15.00 C ATOM 151 C ALA A 180 -2.953 3.971 -3.345 1.00 15.00 C ATOM 152 O ALA A 180 -3.039 4.267 -2.153 1.00 15.00 O ATOM 153 CB ALA A 180 -3.706 1.620 -2.919 1.00 15.00 C ATOM 0 H ALA A 180 -1.145 1.715 -2.926 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.265 2.447 -4.810 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.743 1.954 -2.937 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.648 0.597 -3.291 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.331 1.656 -1.896 1.00 15.00 H new ATOM 159 N LYS A 181 -2.880 4.867 -4.315 1.00 15.00 N ATOM 160 CA LYS A 181 -2.890 6.290 -4.050 1.00 15.00 C ATOM 161 C LYS A 181 -4.249 6.860 -4.422 1.00 15.00 C ATOM 162 O LYS A 181 -4.588 6.938 -5.605 1.00 15.00 O ATOM 163 CB LYS A 181 -1.791 6.988 -4.864 1.00 15.00 C ATOM 164 CG LYS A 181 -0.421 6.322 -4.770 1.00 15.00 C ATOM 165 CD LYS A 181 0.605 7.038 -5.636 1.00 15.00 C ATOM 166 CE LYS A 181 0.189 7.076 -7.102 1.00 15.00 C ATOM 167 NZ LYS A 181 -0.008 5.716 -7.675 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.812 4.626 -5.304 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.700 6.460 -2.990 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.095 7.021 -5.910 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.704 8.020 -4.525 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.086 6.320 -3.733 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.499 5.280 -5.082 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.740 8.056 -5.271 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.569 6.537 -5.546 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.736 7.645 -7.199 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.949 7.603 -7.678 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 -0.173 5.791 -8.699 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 0.841 5.140 -7.502 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.830 5.265 -7.224 1.00 15.00 H new ATOM 181 N THR A 182 -5.040 7.215 -3.422 1.00 15.00 N ATOM 182 CA THR A 182 -6.379 7.724 -3.671 1.00 15.00 C ATOM 183 C THR A 182 -6.440 9.235 -3.471 1.00 15.00 C ATOM 184 O THR A 182 -5.784 9.781 -2.574 1.00 15.00 O ATOM 185 CB THR A 182 -7.423 7.045 -2.761 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.143 7.328 -1.387 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.434 5.539 -2.975 1.00 15.00 C ATOM 0 H THR A 182 -4.781 7.161 -2.437 1.00 15.00 H new ATOM 0 HA THR A 182 -6.616 7.491 -4.709 1.00 15.00 H new ATOM 0 HB THR A 182 -8.403 7.444 -3.021 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.223 7.061 -1.179 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.179 5.084 -2.322 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.681 5.321 -4.014 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.450 5.131 -2.743 1.00 15.00 H new ATOM 195 N SER A 183 -7.241 9.899 -4.303 1.00 15.00 N ATOM 196 CA SER A 183 -7.416 11.345 -4.242 1.00 15.00 C ATOM 197 C SER A 183 -8.025 11.773 -2.908 1.00 15.00 C ATOM 198 O SER A 183 -8.022 12.956 -2.565 1.00 15.00 O ATOM 199 CB SER A 183 -8.290 11.828 -5.405 1.00 15.00 C ATOM 200 OG SER A 183 -8.429 13.240 -5.393 1.00 15.00 O ATOM 0 H SER A 183 -7.786 9.447 -5.038 1.00 15.00 H new ATOM 0 HA SER A 183 -6.431 11.805 -4.326 1.00 15.00 H new ATOM 0 HB2 SER A 183 -7.849 11.512 -6.350 1.00 15.00 H new ATOM 0 HB3 SER A 183 -9.274 11.363 -5.341 1.00 15.00 H new ATOM 0 HG SER A 183 -8.215 13.582 -4.500 1.00 15.00 H new ATOM 206 N SER A 184 -8.573 10.808 -2.176 1.00 15.00 N ATOM 207 CA SER A 184 -9.121 11.051 -0.849 1.00 15.00 C ATOM 208 C SER A 184 -8.017 11.473 0.125 1.00 15.00 C ATOM 209 O SER A 184 -8.292 11.956 1.222 1.00 15.00 O ATOM 210 CB SER A 184 -9.809 9.788 -0.330 1.00 15.00 C ATOM 211 OG SER A 184 -10.578 9.168 -1.348 1.00 15.00 O ATOM 0 H SER A 184 -8.649 9.839 -2.486 1.00 15.00 H new ATOM 0 HA SER A 184 -9.850 11.859 -0.921 1.00 15.00 H new ATOM 0 HB2 SER A 184 -9.060 9.088 0.040 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.453 10.041 0.512 1.00 15.00 H new ATOM 0 HG SER A 184 -11.006 8.362 -0.990 1.00 15.00 H new ATOM 217 N GLY A 185 -6.769 11.253 -0.276 1.00 15.00 N ATOM 218 CA GLY A 185 -5.645 11.568 0.578 1.00 15.00 C ATOM 219 C GLY A 185 -5.204 10.360 1.369 1.00 15.00 C ATOM 220 O GLY A 185 -4.696 10.482 2.484 1.00 15.00 O ATOM 0 H GLY A 185 -6.518 10.860 -1.183 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.815 11.932 -0.028 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -5.918 12.373 1.260 1.00 15.00 H new ATOM 224 N GLN A 186 -5.394 9.189 0.782 1.00 15.00 N ATOM 225 CA GLN A 186 -5.094 7.940 1.460 1.00 15.00 C ATOM 226 C GLN A 186 -4.083 7.130 0.663 1.00 15.00 C ATOM 227 O GLN A 186 -4.293 6.830 -0.511 1.00 15.00 O ATOM 228 CB GLN A 186 -6.384 7.144 1.677 1.00 15.00 C ATOM 229 CG GLN A 186 -7.325 7.797 2.679 1.00 15.00 C ATOM 230 CD GLN A 186 -8.722 7.206 2.683 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.691 7.899 2.985 1.00 15.00 O ATOM 232 NE2 GLN A 186 -8.845 5.934 2.344 1.00 15.00 N ATOM 0 H GLN A 186 -5.756 9.078 -0.165 1.00 15.00 H new ATOM 0 HA GLN A 186 -4.654 8.160 2.433 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -6.899 7.031 0.723 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.132 6.142 2.024 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -6.898 7.704 3.678 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.392 8.862 2.459 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.018 5.389 2.099 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -9.767 5.498 2.327 1.00 15.00 H new ATOM 241 N ARG A 187 -2.979 6.797 1.312 1.00 15.00 N ATOM 242 CA ARG A 187 -1.919 6.030 0.685 1.00 15.00 C ATOM 243 C ARG A 187 -1.668 4.738 1.458 1.00 15.00 C ATOM 244 O ARG A 187 -1.056 4.754 2.524 1.00 15.00 O ATOM 245 CB ARG A 187 -0.634 6.869 0.599 1.00 15.00 C ATOM 246 CG ARG A 187 -0.281 7.588 1.896 1.00 15.00 C ATOM 247 CD ARG A 187 0.880 8.553 1.715 1.00 15.00 C ATOM 248 NE ARG A 187 2.173 7.876 1.592 1.00 15.00 N ATOM 249 CZ ARG A 187 3.289 8.492 1.197 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.241 9.748 0.773 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.452 7.853 1.206 1.00 15.00 N ATOM 0 H ARG A 187 -2.794 7.050 2.283 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.228 5.769 -0.327 1.00 15.00 H new ATOM 0 HB2 ARG A 187 0.195 6.219 0.317 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.745 7.607 -0.196 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.153 8.134 2.257 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.026 6.853 2.660 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.707 9.158 0.825 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.913 9.236 2.564 1.00 15.00 H new ATOM 0 HE ARG A 187 2.223 6.883 1.820 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.350 10.244 0.749 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.095 10.217 0.471 1.00 15.00 H new ATOM 0 HH21 ARG A 187 4.498 6.883 1.517 1.00 15.00 H new ATOM 0 HH22 ARG A 187 5.300 8.332 0.902 1.00 15.00 H new ATOM 265 N TYR A 188 -2.188 3.628 0.952 1.00 15.00 N ATOM 266 CA TYR A 188 -1.966 2.338 1.579 1.00 15.00 C ATOM 267 C TYR A 188 -1.328 1.387 0.581 1.00 15.00 C ATOM 268 O TYR A 188 -1.704 1.352 -0.592 1.00 15.00 O ATOM 269 CB TYR A 188 -3.275 1.762 2.147 1.00 15.00 C ATOM 270 CG TYR A 188 -4.431 1.684 1.170 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.276 2.771 0.977 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.691 0.518 0.461 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.343 2.699 0.103 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.758 0.437 -0.412 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.579 1.530 -0.589 1.00 15.00 C ATOM 276 OH TYR A 188 -7.647 1.447 -1.452 1.00 15.00 O ATOM 0 H TYR A 188 -2.765 3.598 0.111 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.284 2.468 2.420 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.076 0.760 2.528 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.581 2.371 2.997 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.095 3.687 1.520 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.048 -0.339 0.595 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.989 3.553 -0.038 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.948 -0.478 -0.953 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.670 0.556 -1.859 1.00 15.00 H new ATOM 286 N PHE A 189 -0.365 0.617 1.045 1.00 15.00 N ATOM 287 CA PHE A 189 0.412 -0.229 0.162 1.00 15.00 C ATOM 288 C PHE A 189 0.006 -1.686 0.296 1.00 15.00 C ATOM 289 O PHE A 189 -0.166 -2.195 1.400 1.00 15.00 O ATOM 290 CB PHE A 189 1.898 -0.071 0.459 1.00 15.00 C ATOM 291 CG PHE A 189 2.389 1.332 0.270 1.00 15.00 C ATOM 292 CD1 PHE A 189 2.078 2.014 -0.884 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.153 1.963 1.233 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.516 3.303 -1.089 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.601 3.256 1.039 1.00 15.00 C ATOM 296 CZ PHE A 189 3.281 3.927 -0.126 1.00 15.00 C ATOM 0 H PHE A 189 -0.102 0.559 2.029 1.00 15.00 H new ATOM 0 HA PHE A 189 0.215 0.083 -0.863 1.00 15.00 H new ATOM 0 HB2 PHE A 189 2.092 -0.383 1.485 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.465 -0.739 -0.190 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.480 1.530 -1.642 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.402 1.441 2.145 1.00 15.00 H new ATOM 0 HE1 PHE A 189 2.262 3.824 -2.000 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.200 3.741 1.796 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.629 4.937 -0.282 1.00 15.00 H new ATOM 306 N LEU A 190 -0.131 -2.353 -0.833 1.00 15.00 N ATOM 307 CA LEU A 190 -0.450 -3.770 -0.842 1.00 15.00 C ATOM 308 C LEU A 190 0.820 -4.600 -0.824 1.00 15.00 C ATOM 309 O LEU A 190 1.747 -4.313 -1.561 1.00 15.00 O ATOM 310 CB LEU A 190 -1.202 -4.166 -2.114 1.00 15.00 C ATOM 311 CG LEU A 190 -2.667 -3.769 -2.223 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.343 -4.624 -3.285 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.360 -3.933 -0.895 1.00 15.00 C ATOM 0 H LEU A 190 -0.026 -1.937 -1.758 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.063 -3.954 0.040 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.674 -3.734 -2.964 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.140 -5.249 -2.217 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.733 -2.720 -2.510 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.393 -4.342 -3.365 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -2.851 -4.468 -4.245 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.270 -5.675 -3.006 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.407 -3.644 -0.993 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.299 -4.974 -0.579 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.877 -3.299 -0.152 1.00 15.00 H new ATOM 325 N ASN A 191 0.855 -5.650 -0.034 1.00 15.00 N ATOM 326 CA ASN A 191 1.827 -6.692 -0.267 1.00 15.00 C ATOM 327 C ASN A 191 1.181 -7.684 -1.205 1.00 15.00 C ATOM 328 O ASN A 191 0.382 -8.511 -0.777 1.00 15.00 O ATOM 329 CB ASN A 191 2.264 -7.385 1.023 1.00 15.00 C ATOM 330 CG ASN A 191 3.411 -6.677 1.713 1.00 15.00 C ATOM 331 OD1 ASN A 191 4.577 -6.971 1.458 1.00 15.00 O ATOM 332 ND2 ASN A 191 3.089 -5.747 2.598 1.00 15.00 N ATOM 0 H ASN A 191 0.234 -5.803 0.761 1.00 15.00 H new ATOM 0 HA ASN A 191 2.732 -6.260 -0.694 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.415 -7.441 1.705 1.00 15.00 H new ATOM 0 HB3 ASN A 191 2.559 -8.410 0.797 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.822 -5.244 3.098 1.00 15.00 H new ATOM 0 HD22 ASN A 191 2.108 -5.534 2.780 1.00 15.00 H new ATOM 339 N HIS A 192 1.471 -7.534 -2.495 1.00 15.00 N ATOM 340 CA HIS A 192 0.791 -8.299 -3.541 1.00 15.00 C ATOM 341 C HIS A 192 0.992 -9.799 -3.369 1.00 15.00 C ATOM 342 O HIS A 192 0.118 -10.598 -3.703 1.00 15.00 O ATOM 343 CB HIS A 192 1.283 -7.885 -4.931 1.00 15.00 C ATOM 344 CG HIS A 192 0.596 -6.677 -5.496 1.00 15.00 C ATOM 345 ND1 HIS A 192 1.136 -5.914 -6.503 1.00 15.00 N ATOM 346 CD2 HIS A 192 -0.622 -6.145 -5.246 1.00 15.00 C ATOM 347 CE1 HIS A 192 0.274 -4.978 -6.846 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.803 -5.103 -6.105 1.00 15.00 N ATOM 0 H HIS A 192 2.177 -6.886 -2.844 1.00 15.00 H new ATOM 0 HA HIS A 192 -0.272 -8.077 -3.448 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.354 -7.689 -4.881 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.144 -8.721 -5.616 1.00 15.00 H new ATOM 0 HD2 HIS A 192 -1.325 -6.485 -4.500 1.00 15.00 H new ATOM 0 HE1 HIS A 192 0.428 -4.231 -7.611 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -1.636 -4.518 -6.163 1.00 15.00 H new ATOM 357 N ILE A 193 2.150 -10.172 -2.849 1.00 15.00 N ATOM 358 CA ILE A 193 2.501 -11.574 -2.692 1.00 15.00 C ATOM 359 C ILE A 193 2.055 -12.115 -1.337 1.00 15.00 C ATOM 360 O ILE A 193 1.902 -13.320 -1.160 1.00 15.00 O ATOM 361 CB ILE A 193 4.022 -11.790 -2.884 1.00 15.00 C ATOM 362 CG1 ILE A 193 4.833 -10.644 -2.255 1.00 15.00 C ATOM 363 CG2 ILE A 193 4.350 -11.925 -4.363 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.106 -10.812 -0.775 1.00 15.00 C ATOM 0 H ILE A 193 2.866 -9.520 -2.527 1.00 15.00 H new ATOM 0 HA ILE A 193 1.971 -12.129 -3.466 1.00 15.00 H new ATOM 0 HB ILE A 193 4.300 -12.713 -2.374 1.00 15.00 H new ATOM 0 HG12 ILE A 193 5.784 -10.557 -2.780 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.297 -9.708 -2.409 1.00 15.00 H new ATOM 0 HG21 ILE A 193 5.422 -12.076 -4.485 1.00 15.00 H new ATOM 0 HG22 ILE A 193 3.813 -12.778 -4.778 1.00 15.00 H new ATOM 0 HG23 ILE A 193 4.050 -11.017 -4.887 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.682 -9.961 -0.412 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.161 -10.867 -0.235 1.00 15.00 H new ATOM 0 HD13 ILE A 193 5.672 -11.729 -0.611 1.00 15.00 H new ATOM 376 N ASP A 194 1.837 -11.215 -0.387 1.00 15.00 N ATOM 377 CA ASP A 194 1.401 -11.611 0.948 1.00 15.00 C ATOM 378 C ASP A 194 -0.108 -11.410 1.108 1.00 15.00 C ATOM 379 O ASP A 194 -0.719 -11.909 2.051 1.00 15.00 O ATOM 380 CB ASP A 194 2.172 -10.813 2.003 1.00 15.00 C ATOM 381 CG ASP A 194 2.023 -11.374 3.402 1.00 15.00 C ATOM 382 OD1 ASP A 194 2.350 -12.559 3.610 1.00 15.00 O ATOM 383 OD2 ASP A 194 1.618 -10.617 4.306 1.00 15.00 O1- ATOM 0 H ASP A 194 1.954 -10.210 -0.514 1.00 15.00 H new ATOM 0 HA ASP A 194 1.612 -12.671 1.087 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.229 -10.796 1.736 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.824 -9.780 1.994 1.00 15.00 H new ATOM 388 N GLN A 195 -0.686 -10.651 0.171 1.00 15.00 N ATOM 389 CA GLN A 195 -2.121 -10.353 0.141 1.00 15.00 C ATOM 390 C GLN A 195 -2.539 -9.555 1.379 1.00 15.00 C ATOM 391 O GLN A 195 -3.696 -9.590 1.799 1.00 15.00 O ATOM 392 CB GLN A 195 -2.925 -11.656 0.014 1.00 15.00 C ATOM 393 CG GLN A 195 -4.380 -11.458 -0.398 1.00 15.00 C ATOM 394 CD GLN A 195 -4.528 -10.616 -1.652 1.00 15.00 C ATOM 395 OE1 GLN A 195 -4.490 -11.128 -2.770 1.00 15.00 O ATOM 396 NE2 GLN A 195 -4.717 -9.318 -1.473 1.00 15.00 N ATOM 0 H GLN A 195 -0.166 -10.223 -0.595 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.334 -9.734 -0.730 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.437 -12.300 -0.717 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -2.898 -12.180 0.969 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -4.842 -12.432 -0.563 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.923 -10.983 0.419 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -4.742 -8.932 -0.529 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -4.837 -8.704 -2.279 1.00 15.00 H new ATOM 405 N THR A 196 -1.614 -8.772 1.914 1.00 15.00 N ATOM 406 CA THR A 196 -1.892 -7.991 3.119 1.00 15.00 C ATOM 407 C THR A 196 -1.823 -6.497 2.815 1.00 15.00 C ATOM 408 O THR A 196 -1.090 -6.074 1.920 1.00 15.00 O ATOM 409 CB THR A 196 -0.922 -8.345 4.273 1.00 15.00 C ATOM 410 OG1 THR A 196 -1.436 -7.860 5.520 1.00 15.00 O ATOM 411 CG2 THR A 196 0.457 -7.748 4.043 1.00 15.00 C ATOM 0 H THR A 196 -0.672 -8.658 1.540 1.00 15.00 H new ATOM 0 HA THR A 196 -2.901 -8.244 3.444 1.00 15.00 H new ATOM 0 HB THR A 196 -0.834 -9.431 4.303 1.00 15.00 H new ATOM 0 HG1 THR A 196 -0.815 -8.091 6.242 1.00 15.00 H new ATOM 0 HG21 THR A 196 1.112 -8.016 4.872 1.00 15.00 H new ATOM 0 HG22 THR A 196 0.871 -8.137 3.113 1.00 15.00 H new ATOM 0 HG23 THR A 196 0.378 -6.663 3.980 1.00 15.00 H new ATOM 419 N THR A 197 -2.596 -5.701 3.539 1.00 15.00 N ATOM 420 CA THR A 197 -2.624 -4.268 3.312 1.00 15.00 C ATOM 421 C THR A 197 -1.890 -3.522 4.427 1.00 15.00 C ATOM 422 O THR A 197 -2.148 -3.735 5.613 1.00 15.00 O ATOM 423 CB THR A 197 -4.068 -3.747 3.206 1.00 15.00 C ATOM 424 OG1 THR A 197 -4.864 -4.653 2.429 1.00 15.00 O ATOM 425 CG2 THR A 197 -4.087 -2.374 2.556 1.00 15.00 C ATOM 0 H THR A 197 -3.210 -6.024 4.286 1.00 15.00 H new ATOM 0 HA THR A 197 -2.115 -4.081 2.366 1.00 15.00 H new ATOM 0 HB THR A 197 -4.482 -3.673 4.211 1.00 15.00 H new ATOM 0 HG1 THR A 197 -5.781 -4.313 2.369 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.115 -2.018 2.488 1.00 15.00 H new ATOM 0 HG22 THR A 197 -3.501 -1.679 3.157 1.00 15.00 H new ATOM 0 HG23 THR A 197 -3.658 -2.439 1.556 1.00 15.00 H new ATOM 433 N THR A 198 -0.979 -2.652 4.030 1.00 15.00 N ATOM 434 CA THR A 198 -0.139 -1.917 4.958 1.00 15.00 C ATOM 435 C THR A 198 -0.481 -0.417 4.940 1.00 15.00 C ATOM 436 O THR A 198 -0.393 0.226 3.892 1.00 15.00 O ATOM 437 CB THR A 198 1.340 -2.124 4.567 1.00 15.00 C ATOM 438 OG1 THR A 198 1.649 -3.526 4.583 1.00 15.00 O ATOM 439 CG2 THR A 198 2.283 -1.384 5.501 1.00 15.00 C ATOM 0 H THR A 198 -0.800 -2.434 3.050 1.00 15.00 H new ATOM 0 HA THR A 198 -0.314 -2.290 5.967 1.00 15.00 H new ATOM 0 HB THR A 198 1.479 -1.719 3.565 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.488 -3.682 4.101 1.00 15.00 H new ATOM 0 HG21 THR A 198 3.313 -1.557 5.190 1.00 15.00 H new ATOM 0 HG22 THR A 198 2.067 -0.316 5.465 1.00 15.00 H new ATOM 0 HG23 THR A 198 2.146 -1.747 6.519 1.00 15.00 H new ATOM 447 N TRP A 199 -0.889 0.134 6.090 1.00 15.00 N ATOM 448 CA TRP A 199 -1.202 1.560 6.187 1.00 15.00 C ATOM 449 C TRP A 199 0.053 2.387 6.457 1.00 15.00 C ATOM 450 O TRP A 199 0.105 3.575 6.137 1.00 15.00 O ATOM 451 CB TRP A 199 -2.229 1.831 7.296 1.00 15.00 C ATOM 452 CG TRP A 199 -3.667 1.723 6.871 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.572 0.772 7.254 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.369 2.614 5.994 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.792 1.027 6.679 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.693 2.145 5.898 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.008 3.763 5.283 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.655 2.787 5.120 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -4.964 4.397 4.509 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.273 3.907 4.433 1.00 15.00 C ATOM 0 H TRP A 199 -1.009 -0.385 6.960 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.625 1.856 5.227 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.053 1.130 8.112 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.057 2.832 7.693 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.358 -0.057 7.912 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.637 0.472 6.813 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.001 4.149 5.337 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.667 2.413 5.061 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.696 5.284 3.955 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -6.996 4.424 3.820 1.00 15.00 H new ATOM 471 N GLN A 200 1.048 1.766 7.078 1.00 15.00 N ATOM 472 CA GLN A 200 2.281 2.462 7.429 1.00 15.00 C ATOM 473 C GLN A 200 3.320 2.306 6.329 1.00 15.00 C ATOM 474 O GLN A 200 3.648 1.194 5.925 1.00 15.00 O ATOM 475 CB GLN A 200 2.834 1.940 8.756 1.00 15.00 C ATOM 476 CG GLN A 200 1.919 2.213 9.938 1.00 15.00 C ATOM 477 CD GLN A 200 1.687 3.695 10.173 1.00 15.00 C ATOM 478 OE1 GLN A 200 2.555 4.529 9.910 1.00 15.00 O ATOM 479 NE2 GLN A 200 0.507 4.034 10.661 1.00 15.00 N ATOM 0 H GLN A 200 1.026 0.783 7.349 1.00 15.00 H new ATOM 0 HA GLN A 200 2.052 3.522 7.540 1.00 15.00 H new ATOM 0 HB2 GLN A 200 3.000 0.866 8.675 1.00 15.00 H new ATOM 0 HB3 GLN A 200 3.805 2.400 8.943 1.00 15.00 H new ATOM 0 HG2 GLN A 200 0.960 1.722 9.770 1.00 15.00 H new ATOM 0 HG3 GLN A 200 2.351 1.771 10.836 1.00 15.00 H new ATOM 0 HE21 GLN A 200 -0.186 3.314 10.866 1.00 15.00 H new ATOM 0 HE22 GLN A 200 0.289 5.016 10.833 1.00 15.00 H new ATOM 488 N ASP A 201 3.842 3.431 5.868 1.00 15.00 N ATOM 489 CA ASP A 201 4.808 3.457 4.775 1.00 15.00 C ATOM 490 C ASP A 201 6.088 2.699 5.152 1.00 15.00 C ATOM 491 O ASP A 201 6.808 3.109 6.063 1.00 15.00 O ATOM 492 CB ASP A 201 5.139 4.908 4.425 1.00 15.00 C ATOM 493 CG ASP A 201 5.946 5.030 3.155 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.114 4.599 3.144 1.00 15.00 O1- ATOM 495 OD2 ASP A 201 5.410 5.555 2.155 1.00 15.00 O ATOM 0 H ASP A 201 3.610 4.353 6.239 1.00 15.00 H new ATOM 0 HA ASP A 201 4.369 2.962 3.909 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.213 5.472 4.318 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.694 5.359 5.248 1.00 15.00 H new ATOM 500 N PRO A 202 6.379 1.576 4.459 1.00 15.00 N ATOM 501 CA PRO A 202 7.547 0.730 4.748 1.00 15.00 C ATOM 502 C PRO A 202 8.897 1.450 4.657 1.00 15.00 C ATOM 503 O PRO A 202 9.912 0.914 5.106 1.00 15.00 O ATOM 504 CB PRO A 202 7.479 -0.401 3.714 1.00 15.00 C ATOM 505 CG PRO A 202 6.468 0.018 2.701 1.00 15.00 C ATOM 506 CD PRO A 202 5.556 1.011 3.378 1.00 15.00 C ATOM 0 HA PRO A 202 7.500 0.388 5.782 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.452 -0.562 3.249 1.00 15.00 H new ATOM 0 HB3 PRO A 202 7.191 -1.341 4.185 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.953 0.467 1.834 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.903 -0.842 2.340 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.224 1.784 2.685 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.661 0.528 3.770 1.00 15.00 H new