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 182 THR OG1 : rot -60:sc= -1.2! USER MOD Set 1.2: A 186 GLN : amide:sc= -0.877 K(o=-2.1,f=-1.3) USER MOD Single : A 179 MET CE :methyl -164:sc= -0.225 (180deg=-0.569) USER MOD Single : A 181 LYS NZ :NH3+ 140:sc= -0.768 (180deg=-2.64!) USER MOD Single : A 183 SER OG : rot -25:sc= 0.0311 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 191 ASN : amide:sc= -0.51 X(o=-0.51,f=-0.4) USER MOD Single : A 192 HIS : no HD1:sc= -1.68! C(o=-1.7!,f=-7.6!) USER MOD Single : A 195 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 196 THR OG1 : rot 180:sc= 0 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0.0713 USER MOD Single : A 198 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= -0.387 X(o=-0.39,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 173 10.585 2.229 -3.695 1.00 15.00 N ATOM 44 CA LEU A 173 9.322 1.677 -4.157 1.00 15.00 C ATOM 45 C LEU A 173 9.397 0.153 -4.117 1.00 15.00 C ATOM 46 O LEU A 173 9.972 -0.468 -5.011 1.00 15.00 O ATOM 47 CB LEU A 173 9.006 2.168 -5.582 1.00 15.00 C ATOM 48 CG LEU A 173 7.518 2.223 -5.976 1.00 15.00 C ATOM 49 CD1 LEU A 173 6.891 0.838 -5.997 1.00 15.00 C ATOM 50 CD2 LEU A 173 6.748 3.143 -5.038 1.00 15.00 C ATOM 0 HA LEU A 173 8.519 2.015 -3.502 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.427 3.166 -5.700 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.522 1.519 -6.289 1.00 15.00 H new ATOM 0 HG LEU A 173 7.461 2.627 -6.987 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.841 0.918 -6.279 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.414 0.213 -6.720 1.00 15.00 H new ATOM 0 HD13 LEU A 173 6.967 0.389 -5.007 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.699 3.168 -5.333 1.00 15.00 H new ATOM 0 HD22 LEU A 173 6.829 2.771 -4.017 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.164 4.149 -5.092 1.00 15.00 H new ATOM 62 N PRO A 174 8.873 -0.461 -3.045 1.00 15.00 N ATOM 63 CA PRO A 174 8.859 -1.919 -2.893 1.00 15.00 C ATOM 64 C PRO A 174 7.926 -2.583 -3.910 1.00 15.00 C ATOM 65 O PRO A 174 6.784 -2.163 -4.084 1.00 15.00 O ATOM 66 CB PRO A 174 8.375 -2.130 -1.443 1.00 15.00 C ATOM 67 CG PRO A 174 8.452 -0.790 -0.794 1.00 15.00 C ATOM 68 CD PRO A 174 8.264 0.211 -1.892 1.00 15.00 C ATOM 0 HA PRO A 174 9.833 -2.372 -3.076 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.356 -2.517 -1.423 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.002 -2.854 -0.922 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.682 -0.681 -0.031 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.413 -0.651 -0.299 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.211 0.433 -2.062 1.00 15.00 H new ATOM 0 HD3 PRO A 174 8.757 1.157 -1.667 1.00 15.00 H new ATOM 76 N ALA A 175 8.407 -3.641 -4.558 1.00 15.00 N ATOM 77 CA ALA A 175 7.711 -4.222 -5.707 1.00 15.00 C ATOM 78 C ALA A 175 6.717 -5.304 -5.295 1.00 15.00 C ATOM 79 O ALA A 175 5.851 -5.692 -6.079 1.00 15.00 O ATOM 80 CB ALA A 175 8.721 -4.786 -6.693 1.00 15.00 C ATOM 0 H ALA A 175 9.275 -4.115 -4.309 1.00 15.00 H new ATOM 0 HA ALA A 175 7.140 -3.424 -6.182 1.00 15.00 H new ATOM 0 HB1 ALA A 175 8.196 -5.217 -7.545 1.00 15.00 H new ATOM 0 HB2 ALA A 175 9.378 -3.988 -7.037 1.00 15.00 H new ATOM 0 HB3 ALA A 175 9.314 -5.559 -6.204 1.00 15.00 H new ATOM 86 N GLY A 176 6.837 -5.790 -4.070 1.00 15.00 N ATOM 87 CA GLY A 176 5.854 -6.721 -3.548 1.00 15.00 C ATOM 88 C GLY A 176 4.661 -5.984 -2.975 1.00 15.00 C ATOM 89 O GLY A 176 3.778 -6.582 -2.356 1.00 15.00 O ATOM 0 H GLY A 176 7.595 -5.559 -3.427 1.00 15.00 H new ATOM 0 HA2 GLY A 176 5.525 -7.392 -4.342 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.309 -7.341 -2.775 1.00 15.00 H new ATOM 93 N TRP A 177 4.643 -4.676 -3.196 1.00 15.00 N ATOM 94 CA TRP A 177 3.659 -3.798 -2.593 1.00 15.00 C ATOM 95 C TRP A 177 2.867 -3.067 -3.673 1.00 15.00 C ATOM 96 O TRP A 177 3.430 -2.595 -4.661 1.00 15.00 O ATOM 97 CB TRP A 177 4.355 -2.794 -1.660 1.00 15.00 C ATOM 98 CG TRP A 177 5.169 -3.446 -0.574 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.226 -4.296 -0.742 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.009 -3.293 0.841 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.724 -4.683 0.472 1.00 15.00 N ATOM 102 CE2 TRP A 177 5.998 -4.084 1.461 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.129 -2.569 1.648 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.128 -4.167 2.840 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.260 -2.654 3.018 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.254 -3.449 3.599 1.00 15.00 C ATOM 0 H TRP A 177 5.312 -4.197 -3.799 1.00 15.00 H new ATOM 0 HA TRP A 177 2.963 -4.397 -2.006 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.005 -2.150 -2.253 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.601 -2.153 -1.203 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.613 -4.617 -1.698 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.510 -5.317 0.615 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.359 -1.953 1.207 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.894 -4.778 3.295 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.585 -2.098 3.652 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.330 -3.494 4.675 1.00 15.00 H new ATOM 117 N GLU A 178 1.563 -2.987 -3.470 1.00 15.00 N ATOM 118 CA GLU A 178 0.662 -2.350 -4.417 1.00 15.00 C ATOM 119 C GLU A 178 0.477 -0.881 -4.070 1.00 15.00 C ATOM 120 O GLU A 178 0.299 -0.532 -2.900 1.00 15.00 O ATOM 121 CB GLU A 178 -0.695 -3.057 -4.395 1.00 15.00 C ATOM 122 CG GLU A 178 -1.683 -2.509 -5.411 1.00 15.00 C ATOM 123 CD GLU A 178 -1.200 -2.682 -6.836 1.00 15.00 C ATOM 124 OE1 GLU A 178 -1.504 -3.731 -7.443 1.00 15.00 O ATOM 125 OE2 GLU A 178 -0.514 -1.780 -7.360 1.00 15.00 O1- ATOM 0 H GLU A 178 1.098 -3.362 -2.643 1.00 15.00 H new ATOM 0 HA GLU A 178 1.096 -2.424 -5.414 1.00 15.00 H new ATOM 0 HB2 GLU A 178 -0.545 -4.120 -4.584 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -1.125 -2.968 -3.398 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -2.641 -3.014 -5.291 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -1.854 -1.451 -5.214 1.00 15.00 H new ATOM 132 N MET A 179 0.476 -0.032 -5.087 1.00 15.00 N ATOM 133 CA MET A 179 0.297 1.394 -4.880 1.00 15.00 C ATOM 134 C MET A 179 -1.173 1.756 -4.934 1.00 15.00 C ATOM 135 O MET A 179 -1.771 1.789 -6.011 1.00 15.00 O ATOM 136 CB MET A 179 1.034 2.221 -5.932 1.00 15.00 C ATOM 137 CG MET A 179 2.525 1.974 -6.006 1.00 15.00 C ATOM 138 SD MET A 179 3.393 2.453 -4.504 1.00 15.00 S ATOM 139 CE MET A 179 3.224 4.234 -4.579 1.00 15.00 C ATOM 0 H MET A 179 0.597 -0.307 -6.062 1.00 15.00 H new ATOM 0 HA MET A 179 0.710 1.623 -3.898 1.00 15.00 H new ATOM 0 HB2 MET A 179 0.597 2.013 -6.909 1.00 15.00 H new ATOM 0 HB3 MET A 179 0.865 3.278 -5.726 1.00 15.00 H new ATOM 0 HG2 MET A 179 2.703 0.916 -6.200 1.00 15.00 H new ATOM 0 HG3 MET A 179 2.938 2.527 -6.850 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.934 4.696 -3.893 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.425 4.576 -5.594 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.210 4.516 -4.295 1.00 15.00 H new ATOM 149 N ALA A 180 -1.768 1.997 -3.785 1.00 15.00 N ATOM 150 CA ALA A 180 -3.110 2.536 -3.751 1.00 15.00 C ATOM 151 C ALA A 180 -3.064 3.982 -3.298 1.00 15.00 C ATOM 152 O ALA A 180 -3.105 4.282 -2.103 1.00 15.00 O ATOM 153 CB ALA A 180 -4.006 1.702 -2.856 1.00 15.00 C ATOM 0 H ALA A 180 -1.348 1.830 -2.870 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.535 2.500 -4.754 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -5.009 2.128 -2.847 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -4.049 0.681 -3.234 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.605 1.697 -1.842 1.00 15.00 H new ATOM 159 N LYS A 181 -2.933 4.878 -4.265 1.00 15.00 N ATOM 160 CA LYS A 181 -2.835 6.296 -3.983 1.00 15.00 C ATOM 161 C LYS A 181 -4.149 6.986 -4.326 1.00 15.00 C ATOM 162 O LYS A 181 -4.482 7.147 -5.499 1.00 15.00 O ATOM 163 CB LYS A 181 -1.686 6.926 -4.785 1.00 15.00 C ATOM 164 CG LYS A 181 -0.332 6.251 -4.585 1.00 15.00 C ATOM 165 CD LYS A 181 0.798 7.025 -5.259 1.00 15.00 C ATOM 166 CE LYS A 181 0.874 6.771 -6.763 1.00 15.00 C ATOM 167 NZ LYS A 181 -0.241 7.401 -7.523 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.892 4.643 -5.257 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.629 6.426 -2.921 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.940 6.896 -5.845 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.599 7.976 -4.507 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.125 6.163 -3.518 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.369 5.239 -4.988 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.658 8.091 -5.082 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.747 6.747 -4.800 1.00 15.00 H new ATOM 0 HE2 LYS A 181 1.823 7.151 -7.141 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.866 5.696 -6.944 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.125 7.798 -8.411 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 -0.964 6.685 -7.736 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.664 8.161 -6.953 1.00 15.00 H new ATOM 181 N THR A 182 -4.906 7.367 -3.309 1.00 15.00 N ATOM 182 CA THR A 182 -6.190 8.010 -3.530 1.00 15.00 C ATOM 183 C THR A 182 -6.110 9.496 -3.189 1.00 15.00 C ATOM 184 O THR A 182 -5.573 9.867 -2.139 1.00 15.00 O ATOM 185 CB THR A 182 -7.304 7.347 -2.693 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.004 7.460 -1.297 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.457 5.879 -3.058 1.00 15.00 C ATOM 0 H THR A 182 -4.655 7.243 -2.328 1.00 15.00 H new ATOM 0 HA THR A 182 -6.436 7.894 -4.585 1.00 15.00 H new ATOM 0 HB THR A 182 -8.240 7.862 -2.909 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.156 7.007 -1.107 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.248 5.435 -2.454 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.713 5.791 -4.114 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.519 5.357 -2.868 1.00 15.00 H new ATOM 195 N SER A 183 -6.656 10.342 -4.068 1.00 15.00 N ATOM 196 CA SER A 183 -6.609 11.792 -3.884 1.00 15.00 C ATOM 197 C SER A 183 -7.361 12.217 -2.620 1.00 15.00 C ATOM 198 O SER A 183 -7.229 13.353 -2.156 1.00 15.00 O ATOM 199 CB SER A 183 -7.180 12.508 -5.113 1.00 15.00 C ATOM 200 OG SER A 183 -6.908 13.899 -5.070 1.00 15.00 O ATOM 0 H SER A 183 -7.137 10.044 -4.917 1.00 15.00 H new ATOM 0 HA SER A 183 -5.564 12.080 -3.765 1.00 15.00 H new ATOM 0 HB2 SER A 183 -6.751 12.079 -6.019 1.00 15.00 H new ATOM 0 HB3 SER A 183 -8.257 12.347 -5.163 1.00 15.00 H new ATOM 0 HG SER A 183 -6.790 14.181 -4.139 1.00 15.00 H new ATOM 206 N SER A 184 -8.167 11.307 -2.083 1.00 15.00 N ATOM 207 CA SER A 184 -8.869 11.537 -0.828 1.00 15.00 C ATOM 208 C SER A 184 -7.879 11.727 0.324 1.00 15.00 C ATOM 209 O SER A 184 -8.249 12.173 1.406 1.00 15.00 O ATOM 210 CB SER A 184 -9.793 10.357 -0.528 1.00 15.00 C ATOM 211 OG SER A 184 -10.591 10.039 -1.656 1.00 15.00 O ATOM 0 H SER A 184 -8.350 10.396 -2.503 1.00 15.00 H new ATOM 0 HA SER A 184 -9.461 12.447 -0.926 1.00 15.00 H new ATOM 0 HB2 SER A 184 -9.199 9.489 -0.241 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.434 10.599 0.320 1.00 15.00 H new ATOM 0 HG SER A 184 -11.173 9.280 -1.442 1.00 15.00 H new ATOM 217 N GLY A 185 -6.624 11.358 0.084 1.00 15.00 N ATOM 218 CA GLY A 185 -5.599 11.488 1.098 1.00 15.00 C ATOM 219 C GLY A 185 -5.245 10.156 1.724 1.00 15.00 C ATOM 220 O GLY A 185 -4.593 10.102 2.769 1.00 15.00 O ATOM 0 H GLY A 185 -6.300 10.969 -0.801 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.706 11.929 0.655 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -5.942 12.173 1.874 1.00 15.00 H new ATOM 224 N GLN A 186 -5.663 9.076 1.080 1.00 15.00 N ATOM 225 CA GLN A 186 -5.423 7.748 1.616 1.00 15.00 C ATOM 226 C GLN A 186 -4.364 7.028 0.800 1.00 15.00 C ATOM 227 O GLN A 186 -4.599 6.646 -0.347 1.00 15.00 O ATOM 228 CB GLN A 186 -6.712 6.920 1.642 1.00 15.00 C ATOM 229 CG GLN A 186 -7.818 7.535 2.485 1.00 15.00 C ATOM 230 CD GLN A 186 -9.089 6.704 2.493 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.825 6.696 3.478 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.367 6.008 1.400 1.00 15.00 N ATOM 0 H GLN A 186 -6.166 9.094 0.193 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.067 7.863 2.640 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.073 6.794 0.621 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.486 5.925 2.025 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -7.463 7.656 3.508 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.044 8.532 2.106 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.733 6.038 0.601 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.215 5.442 1.358 1.00 15.00 H new ATOM 241 N ARG A 187 -3.190 6.878 1.383 1.00 15.00 N ATOM 242 CA ARG A 187 -2.125 6.125 0.749 1.00 15.00 C ATOM 243 C ARG A 187 -1.860 4.835 1.532 1.00 15.00 C ATOM 244 O ARG A 187 -1.311 4.868 2.635 1.00 15.00 O ATOM 245 CB ARG A 187 -0.845 6.969 0.630 1.00 15.00 C ATOM 246 CG ARG A 187 -0.382 7.592 1.939 1.00 15.00 C ATOM 247 CD ARG A 187 0.902 8.384 1.759 1.00 15.00 C ATOM 248 NE ARG A 187 1.997 7.548 1.261 1.00 15.00 N ATOM 249 CZ ARG A 187 3.084 7.236 1.969 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.228 7.681 3.209 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.035 6.480 1.437 1.00 15.00 N ATOM 0 H ARG A 187 -2.950 7.268 2.295 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.439 5.863 -0.261 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.045 6.341 0.237 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.014 7.763 -0.097 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.162 8.247 2.327 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.226 6.808 2.680 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.727 9.205 1.063 1.00 15.00 H new ATOM 0 HD3 ARG A 187 1.190 8.829 2.711 1.00 15.00 H new ATOM 0 HE ARG A 187 1.924 7.181 0.312 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.505 8.266 3.628 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.062 7.438 3.744 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.937 6.134 0.482 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.864 6.244 1.982 1.00 15.00 H new ATOM 265 N TYR A 188 -2.298 3.704 0.992 1.00 15.00 N ATOM 266 CA TYR A 188 -2.076 2.425 1.637 1.00 15.00 C ATOM 267 C TYR A 188 -1.426 1.459 0.660 1.00 15.00 C ATOM 268 O TYR A 188 -1.802 1.393 -0.515 1.00 15.00 O ATOM 269 CB TYR A 188 -3.392 1.855 2.200 1.00 15.00 C ATOM 270 CG TYR A 188 -4.541 1.789 1.214 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.390 2.874 1.035 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.786 0.638 0.475 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.444 2.820 0.145 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.842 0.573 -0.415 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.666 1.668 -0.580 1.00 15.00 C ATOM 276 OH TYR A 188 -7.725 1.601 -1.458 1.00 15.00 O ATOM 0 H TYR A 188 -2.808 3.651 0.110 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.400 2.569 2.480 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.202 0.851 2.579 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.699 2.464 3.050 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.222 3.777 1.603 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.141 -0.220 0.598 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.091 3.675 0.017 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -6.021 -0.331 -0.979 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.738 0.721 -1.888 1.00 15.00 H new ATOM 286 N PHE A 189 -0.439 0.725 1.141 1.00 15.00 N ATOM 287 CA PHE A 189 0.279 -0.215 0.303 1.00 15.00 C ATOM 288 C PHE A 189 -0.142 -1.641 0.638 1.00 15.00 C ATOM 289 O PHE A 189 -0.192 -2.029 1.806 1.00 15.00 O ATOM 290 CB PHE A 189 1.800 -0.052 0.466 1.00 15.00 C ATOM 291 CG PHE A 189 2.327 1.301 0.057 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.872 1.906 -1.102 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.272 1.969 0.829 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.347 3.143 -1.487 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.747 3.207 0.447 1.00 15.00 C ATOM 296 CZ PHE A 189 3.285 3.795 -0.712 1.00 15.00 C ATOM 0 H PHE A 189 -0.117 0.763 2.108 1.00 15.00 H new ATOM 0 HA PHE A 189 0.029 -0.006 -0.737 1.00 15.00 H new ATOM 0 HB2 PHE A 189 2.063 -0.231 1.508 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.301 -0.818 -0.126 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.136 1.404 -1.712 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.638 1.514 1.737 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.985 3.601 -2.395 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.480 3.715 1.055 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.656 4.764 -1.013 1.00 15.00 H new ATOM 306 N LEU A 190 -0.452 -2.407 -0.394 1.00 15.00 N ATOM 307 CA LEU A 190 -0.813 -3.811 -0.236 1.00 15.00 C ATOM 308 C LEU A 190 0.420 -4.692 -0.309 1.00 15.00 C ATOM 309 O LEU A 190 1.311 -4.430 -1.100 1.00 15.00 O ATOM 310 CB LEU A 190 -1.753 -4.260 -1.357 1.00 15.00 C ATOM 311 CG LEU A 190 -3.247 -4.099 -1.112 1.00 15.00 C ATOM 312 CD1 LEU A 190 -4.015 -5.030 -2.039 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.599 -4.383 0.338 1.00 15.00 C ATOM 0 H LEU A 190 -0.462 -2.079 -1.360 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.300 -3.908 0.734 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.496 -3.704 -2.258 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.555 -5.312 -1.564 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.526 -3.067 -1.323 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -5.085 -4.916 -1.865 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.788 -4.780 -3.075 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.723 -6.062 -1.842 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.672 -4.260 0.483 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.314 -5.405 0.588 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -3.064 -3.688 0.985 1.00 15.00 H new ATOM 325 N ASN A 191 0.476 -5.748 0.475 1.00 15.00 N ATOM 326 CA ASN A 191 1.464 -6.781 0.215 1.00 15.00 C ATOM 327 C ASN A 191 0.839 -7.790 -0.720 1.00 15.00 C ATOM 328 O ASN A 191 -0.087 -8.491 -0.326 1.00 15.00 O ATOM 329 CB ASN A 191 1.937 -7.499 1.484 1.00 15.00 C ATOM 330 CG ASN A 191 2.503 -6.570 2.544 1.00 15.00 C ATOM 331 OD1 ASN A 191 2.574 -6.924 3.717 1.00 15.00 O ATOM 332 ND2 ASN A 191 2.891 -5.375 2.148 1.00 15.00 N ATOM 0 H ASN A 191 -0.131 -5.915 1.277 1.00 15.00 H new ATOM 0 HA ASN A 191 2.343 -6.305 -0.219 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.100 -8.052 1.910 1.00 15.00 H new ATOM 0 HB3 ASN A 191 2.698 -8.231 1.213 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.265 -4.710 2.825 1.00 15.00 H new ATOM 0 HD22 ASN A 191 2.817 -5.115 1.164 1.00 15.00 H new ATOM 339 N HIS A 192 1.317 -7.851 -1.960 1.00 15.00 N ATOM 340 CA HIS A 192 0.751 -8.772 -2.951 1.00 15.00 C ATOM 341 C HIS A 192 1.142 -10.210 -2.642 1.00 15.00 C ATOM 342 O HIS A 192 0.623 -11.149 -3.241 1.00 15.00 O ATOM 343 CB HIS A 192 1.206 -8.418 -4.374 1.00 15.00 C ATOM 344 CG HIS A 192 0.241 -7.555 -5.126 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.903 -8.044 -5.719 1.00 15.00 N ATOM 346 CD2 HIS A 192 0.250 -6.226 -5.376 1.00 15.00 C ATOM 347 CE1 HIS A 192 -1.555 -7.054 -6.294 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.880 -5.940 -6.105 1.00 15.00 N ATOM 0 H HIS A 192 2.089 -7.280 -2.304 1.00 15.00 H new ATOM 0 HA HIS A 192 -0.333 -8.672 -2.896 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.168 -7.908 -4.320 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.365 -9.340 -4.933 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.005 -5.520 -5.061 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.488 -7.142 -6.831 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -1.151 -5.017 -6.444 1.00 15.00 H new ATOM 357 N ILE A 193 2.055 -10.379 -1.699 1.00 15.00 N ATOM 358 CA ILE A 193 2.537 -11.699 -1.338 1.00 15.00 C ATOM 359 C ILE A 193 1.677 -12.286 -0.228 1.00 15.00 C ATOM 360 O ILE A 193 1.261 -13.439 -0.294 1.00 15.00 O ATOM 361 CB ILE A 193 4.012 -11.666 -0.874 1.00 15.00 C ATOM 362 CG1 ILE A 193 4.688 -10.343 -1.262 1.00 15.00 C ATOM 363 CG2 ILE A 193 4.763 -12.842 -1.470 1.00 15.00 C ATOM 364 CD1 ILE A 193 4.671 -9.301 -0.164 1.00 15.00 C ATOM 0 H ILE A 193 2.477 -9.616 -1.170 1.00 15.00 H new ATOM 0 HA ILE A 193 2.473 -12.322 -2.230 1.00 15.00 H new ATOM 0 HB ILE A 193 4.033 -11.741 0.213 1.00 15.00 H new ATOM 0 HG12 ILE A 193 5.722 -10.543 -1.543 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.191 -9.937 -2.143 1.00 15.00 H new ATOM 0 HG21 ILE A 193 5.802 -12.815 -1.141 1.00 15.00 H new ATOM 0 HG22 ILE A 193 4.302 -13.773 -1.140 1.00 15.00 H new ATOM 0 HG23 ILE A 193 4.726 -12.784 -2.558 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.167 -8.396 -0.514 1.00 15.00 H new ATOM 0 HD12 ILE A 193 3.640 -9.070 0.103 1.00 15.00 H new ATOM 0 HD13 ILE A 193 5.194 -9.686 0.711 1.00 15.00 H new ATOM 376 N ASP A 194 1.410 -11.477 0.783 1.00 15.00 N ATOM 377 CA ASP A 194 0.585 -11.896 1.910 1.00 15.00 C ATOM 378 C ASP A 194 -0.881 -11.553 1.658 1.00 15.00 C ATOM 379 O ASP A 194 -1.772 -12.026 2.365 1.00 15.00 O ATOM 380 CB ASP A 194 1.064 -11.217 3.196 1.00 15.00 C ATOM 381 CG ASP A 194 2.486 -11.595 3.579 1.00 15.00 C ATOM 382 OD1 ASP A 194 3.436 -11.011 3.008 1.00 15.00 O ATOM 383 OD2 ASP A 194 2.659 -12.455 4.468 1.00 15.00 O1- ATOM 0 H ASP A 194 1.754 -10.519 0.849 1.00 15.00 H new ATOM 0 HA ASP A 194 0.677 -12.976 2.021 1.00 15.00 H new ATOM 0 HB2 ASP A 194 1.003 -10.136 3.073 1.00 15.00 H new ATOM 0 HB3 ASP A 194 0.392 -11.483 4.012 1.00 15.00 H new ATOM 388 N GLN A 195 -1.106 -10.693 0.661 1.00 15.00 N ATOM 389 CA GLN A 195 -2.437 -10.184 0.318 1.00 15.00 C ATOM 390 C GLN A 195 -3.023 -9.430 1.510 1.00 15.00 C ATOM 391 O GLN A 195 -4.232 -9.422 1.737 1.00 15.00 O ATOM 392 CB GLN A 195 -3.354 -11.330 -0.126 1.00 15.00 C ATOM 393 CG GLN A 195 -4.589 -10.864 -0.885 1.00 15.00 C ATOM 394 CD GLN A 195 -5.392 -12.013 -1.459 1.00 15.00 C ATOM 395 OE1 GLN A 195 -5.416 -13.110 -0.902 1.00 15.00 O ATOM 396 NE2 GLN A 195 -6.045 -11.777 -2.584 1.00 15.00 N ATOM 0 H GLN A 195 -0.364 -10.327 0.064 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.352 -9.490 -0.519 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.787 -12.014 -0.757 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -3.669 -11.893 0.752 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -5.223 -10.282 -0.216 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.284 -10.200 -1.694 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -6.000 -10.854 -3.016 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -6.593 -12.518 -3.020 1.00 15.00 H new ATOM 405 N THR A 196 -2.151 -8.741 2.233 1.00 15.00 N ATOM 406 CA THR A 196 -2.550 -8.060 3.460 1.00 15.00 C ATOM 407 C THR A 196 -2.538 -6.541 3.280 1.00 15.00 C ATOM 408 O THR A 196 -1.770 -6.001 2.475 1.00 15.00 O ATOM 409 CB THR A 196 -1.657 -8.458 4.661 1.00 15.00 C ATOM 410 OG1 THR A 196 -2.242 -7.993 5.884 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.260 -7.876 4.530 1.00 15.00 C ATOM 0 H THR A 196 -1.165 -8.638 1.993 1.00 15.00 H new ATOM 0 HA THR A 196 -3.569 -8.380 3.678 1.00 15.00 H new ATOM 0 HB THR A 196 -1.584 -9.545 4.671 1.00 15.00 H new ATOM 0 HG1 THR A 196 -1.672 -8.251 6.638 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.341 -8.175 5.389 1.00 15.00 H new ATOM 0 HG22 THR A 196 0.204 -8.247 3.616 1.00 15.00 H new ATOM 0 HG23 THR A 196 -0.321 -6.788 4.490 1.00 15.00 H new ATOM 419 N THR A 197 -3.408 -5.870 4.022 1.00 15.00 N ATOM 420 CA THR A 197 -3.549 -4.427 3.947 1.00 15.00 C ATOM 421 C THR A 197 -2.618 -3.731 4.942 1.00 15.00 C ATOM 422 O THR A 197 -2.564 -4.098 6.117 1.00 15.00 O ATOM 423 CB THR A 197 -5.009 -4.031 4.237 1.00 15.00 C ATOM 424 OG1 THR A 197 -5.536 -4.848 5.291 1.00 15.00 O ATOM 425 CG2 THR A 197 -5.874 -4.177 2.996 1.00 15.00 C ATOM 0 H THR A 197 -4.035 -6.314 4.693 1.00 15.00 H new ATOM 0 HA THR A 197 -3.275 -4.108 2.941 1.00 15.00 H new ATOM 0 HB THR A 197 -5.022 -2.985 4.543 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.464 -4.590 5.472 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.899 -3.890 3.231 1.00 15.00 H new ATOM 0 HG22 THR A 197 -5.489 -3.532 2.206 1.00 15.00 H new ATOM 0 HG23 THR A 197 -5.855 -5.214 2.659 1.00 15.00 H new ATOM 433 N THR A 198 -1.871 -2.738 4.469 1.00 15.00 N ATOM 434 CA THR A 198 -0.909 -2.043 5.313 1.00 15.00 C ATOM 435 C THR A 198 -1.024 -0.513 5.166 1.00 15.00 C ATOM 436 O THR A 198 -0.920 0.018 4.058 1.00 15.00 O ATOM 437 CB THR A 198 0.525 -2.489 4.951 1.00 15.00 C ATOM 438 OG1 THR A 198 0.604 -3.921 4.964 1.00 15.00 O ATOM 439 CG2 THR A 198 1.544 -1.921 5.926 1.00 15.00 C ATOM 0 H THR A 198 -1.914 -2.398 3.508 1.00 15.00 H new ATOM 0 HA THR A 198 -1.129 -2.301 6.349 1.00 15.00 H new ATOM 0 HB THR A 198 0.754 -2.110 3.955 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.514 -4.201 4.733 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.543 -2.254 5.643 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.504 -0.832 5.901 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.317 -2.270 6.934 1.00 15.00 H new ATOM 447 N TRP A 199 -1.257 0.191 6.282 1.00 15.00 N ATOM 448 CA TRP A 199 -1.275 1.657 6.282 1.00 15.00 C ATOM 449 C TRP A 199 0.095 2.210 6.661 1.00 15.00 C ATOM 450 O TRP A 199 0.322 3.419 6.623 1.00 15.00 O ATOM 451 CB TRP A 199 -2.307 2.203 7.278 1.00 15.00 C ATOM 452 CG TRP A 199 -3.732 2.115 6.827 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.663 1.202 7.227 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.397 2.993 5.908 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.867 1.460 6.618 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.726 2.551 5.800 1.00 15.00 C ATOM 457 CE3 TRP A 199 -3.993 4.110 5.166 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.658 3.186 4.982 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -4.921 4.737 4.353 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.238 4.274 4.267 1.00 15.00 C ATOM 0 H TRP A 199 -1.435 -0.231 7.193 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.542 1.973 5.274 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.205 1.660 8.218 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.072 3.247 7.486 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.480 0.395 7.921 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.726 0.927 6.753 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -2.978 4.475 5.227 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.676 2.832 4.915 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.623 5.599 3.775 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -6.938 4.786 3.623 1.00 15.00 H new ATOM 471 N GLN A 200 0.998 1.322 7.045 1.00 15.00 N ATOM 472 CA GLN A 200 2.313 1.730 7.514 1.00 15.00 C ATOM 473 C GLN A 200 3.299 1.811 6.362 1.00 15.00 C ATOM 474 O GLN A 200 3.432 0.875 5.574 1.00 15.00 O ATOM 475 CB GLN A 200 2.826 0.759 8.579 1.00 15.00 C ATOM 476 CG GLN A 200 2.014 0.781 9.864 1.00 15.00 C ATOM 477 CD GLN A 200 1.944 2.163 10.490 1.00 15.00 C ATOM 478 OE1 GLN A 200 2.793 2.537 11.296 1.00 15.00 O ATOM 479 NE2 GLN A 200 0.924 2.926 10.127 1.00 15.00 N ATOM 0 H GLN A 200 0.845 0.314 7.041 1.00 15.00 H new ATOM 0 HA GLN A 200 2.220 2.722 7.957 1.00 15.00 H new ATOM 0 HB2 GLN A 200 2.818 -0.252 8.171 1.00 15.00 H new ATOM 0 HB3 GLN A 200 3.863 1.001 8.810 1.00 15.00 H new ATOM 0 HG2 GLN A 200 1.003 0.429 9.656 1.00 15.00 H new ATOM 0 HG3 GLN A 200 2.453 0.085 10.578 1.00 15.00 H new ATOM 0 HE21 GLN A 200 0.241 2.578 9.455 1.00 15.00 H new ATOM 0 HE22 GLN A 200 0.822 3.862 10.520 1.00 15.00 H new ATOM 488 N ASP A 201 3.990 2.937 6.286 1.00 15.00 N ATOM 489 CA ASP A 201 4.982 3.171 5.244 1.00 15.00 C ATOM 490 C ASP A 201 6.222 2.305 5.489 1.00 15.00 C ATOM 491 O ASP A 201 6.938 2.504 6.474 1.00 15.00 O ATOM 492 CB ASP A 201 5.360 4.658 5.227 1.00 15.00 C ATOM 493 CG ASP A 201 6.168 5.060 4.009 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.191 4.419 3.732 1.00 15.00 O1- ATOM 495 OD2 ASP A 201 5.777 6.032 3.326 1.00 15.00 O ATOM 0 H ASP A 201 3.882 3.712 6.940 1.00 15.00 H new ATOM 0 HA ASP A 201 4.562 2.898 4.276 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.450 5.257 5.264 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.931 4.890 6.126 1.00 15.00 H new ATOM 500 N PRO A 202 6.488 1.327 4.600 1.00 15.00 N ATOM 501 CA PRO A 202 7.624 0.407 4.742 1.00 15.00 C ATOM 502 C PRO A 202 8.936 1.064 4.351 1.00 15.00 C ATOM 503 O PRO A 202 10.022 0.551 4.622 1.00 15.00 O ATOM 504 CB PRO A 202 7.285 -0.723 3.775 1.00 15.00 C ATOM 505 CG PRO A 202 6.460 -0.077 2.714 1.00 15.00 C ATOM 506 CD PRO A 202 5.704 1.045 3.382 1.00 15.00 C ATOM 0 HA PRO A 202 7.761 0.075 5.771 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.187 -1.171 3.358 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.735 -1.520 4.275 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.091 0.304 1.911 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.773 -0.795 2.266 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.638 1.922 2.737 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.683 0.750 3.624 1.00 15.00 H new