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= -2.27! K(o=-2.3!,f=0.12) USER MOD Set 1.2: A 198 THR OG1 : rot -170:sc= 0 USER MOD Single : A 179 MET CE :methyl -169:sc= -0.942 (180deg=-1.45) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 182 THR OG1 : rot 105:sc= -2.56! USER MOD Single : A 183 SER OG : rot 180:sc= 0.0176 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 186 GLN : amide:sc= -0.41 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= -1.63! C(o=-1.6!,f=-8.4!) USER MOD Single : A 195 GLN : amide:sc= -2.07! C(o=-2.1!,f=-6.9!) 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= -1.45! K(o=-1.4!,f=-0.053) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 173 10.630 2.627 -3.374 1.00 15.00 N ATOM 44 CA LEU A 173 9.289 2.162 -3.676 1.00 15.00 C ATOM 45 C LEU A 173 9.334 0.654 -3.905 1.00 15.00 C ATOM 46 O LEU A 173 9.795 0.196 -4.953 1.00 15.00 O ATOM 47 CB LEU A 173 8.734 2.888 -4.910 1.00 15.00 C ATOM 48 CG LEU A 173 7.205 3.041 -4.966 1.00 15.00 C ATOM 49 CD1 LEU A 173 6.517 1.692 -5.114 1.00 15.00 C ATOM 50 CD2 LEU A 173 6.698 3.760 -3.723 1.00 15.00 C ATOM 0 HA LEU A 173 8.625 2.381 -2.840 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.181 3.881 -4.956 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.059 2.351 -5.801 1.00 15.00 H new ATOM 0 HG LEU A 173 6.962 3.639 -5.844 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.437 1.836 -5.150 1.00 15.00 H new ATOM 0 HD12 LEU A 173 6.850 1.213 -6.034 1.00 15.00 H new ATOM 0 HD13 LEU A 173 6.770 1.059 -4.263 1.00 15.00 H new ATOM 0 HD21 LEU A 173 5.614 3.861 -3.778 1.00 15.00 H new ATOM 0 HD22 LEU A 173 6.965 3.185 -2.836 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.152 4.749 -3.664 1.00 15.00 H new ATOM 62 N PRO A 174 8.926 -0.133 -2.897 1.00 15.00 N ATOM 63 CA PRO A 174 8.915 -1.599 -2.982 1.00 15.00 C ATOM 64 C PRO A 174 8.014 -2.103 -4.114 1.00 15.00 C ATOM 65 O PRO A 174 6.894 -1.623 -4.293 1.00 15.00 O ATOM 66 CB PRO A 174 8.393 -2.034 -1.604 1.00 15.00 C ATOM 67 CG PRO A 174 8.627 -0.864 -0.717 1.00 15.00 C ATOM 68 CD PRO A 174 8.455 0.341 -1.587 1.00 15.00 C ATOM 0 HA PRO A 174 9.897 -2.011 -3.212 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.335 -2.292 -1.646 1.00 15.00 H new ATOM 0 HB3 PRO A 174 8.922 -2.916 -1.242 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.920 -0.853 0.112 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.626 -0.895 -0.283 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.416 0.668 -1.625 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.042 1.186 -1.228 1.00 15.00 H new ATOM 76 N ALA A 175 8.497 -3.099 -4.850 1.00 15.00 N ATOM 77 CA ALA A 175 7.848 -3.529 -6.084 1.00 15.00 C ATOM 78 C ALA A 175 6.813 -4.617 -5.832 1.00 15.00 C ATOM 79 O ALA A 175 5.882 -4.785 -6.618 1.00 15.00 O ATOM 80 CB ALA A 175 8.889 -4.018 -7.078 1.00 15.00 C ATOM 0 H ALA A 175 9.338 -3.625 -4.612 1.00 15.00 H new ATOM 0 HA ALA A 175 7.325 -2.667 -6.499 1.00 15.00 H new ATOM 0 HB1 ALA A 175 8.394 -4.337 -7.996 1.00 15.00 H new ATOM 0 HB2 ALA A 175 9.585 -3.210 -7.303 1.00 15.00 H new ATOM 0 HB3 ALA A 175 9.435 -4.858 -6.649 1.00 15.00 H new ATOM 86 N GLY A 176 6.969 -5.349 -4.737 1.00 15.00 N ATOM 87 CA GLY A 176 6.003 -6.378 -4.392 1.00 15.00 C ATOM 88 C GLY A 176 4.803 -5.797 -3.675 1.00 15.00 C ATOM 89 O GLY A 176 3.963 -6.524 -3.135 1.00 15.00 O ATOM 0 H GLY A 176 7.745 -5.250 -4.082 1.00 15.00 H new ATOM 0 HA2 GLY A 176 5.675 -6.888 -5.298 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.479 -7.127 -3.759 1.00 15.00 H new ATOM 93 N TRP A 177 4.726 -4.475 -3.674 1.00 15.00 N ATOM 94 CA TRP A 177 3.677 -3.763 -2.972 1.00 15.00 C ATOM 95 C TRP A 177 2.758 -3.062 -3.961 1.00 15.00 C ATOM 96 O TRP A 177 3.212 -2.447 -4.926 1.00 15.00 O ATOM 97 CB TRP A 177 4.288 -2.749 -2.002 1.00 15.00 C ATOM 98 CG TRP A 177 5.099 -3.384 -0.906 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.187 -4.195 -1.054 1.00 15.00 C ATOM 100 CD2 TRP A 177 4.893 -3.253 0.504 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.669 -4.574 0.170 1.00 15.00 N ATOM 102 CE2 TRP A 177 5.893 -4.011 1.141 1.00 15.00 C ATOM 103 CE3 TRP A 177 3.967 -2.568 1.294 1.00 15.00 C ATOM 104 CZ2 TRP A 177 5.991 -4.105 2.521 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.065 -2.662 2.666 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.072 -3.426 3.265 1.00 15.00 C ATOM 0 H TRP A 177 5.388 -3.870 -4.159 1.00 15.00 H new ATOM 0 HA TRP A 177 3.087 -4.481 -2.403 1.00 15.00 H new ATOM 0 HB2 TRP A 177 4.922 -2.060 -2.560 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.489 -2.157 -1.556 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.608 -4.495 -2.002 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.475 -5.178 0.330 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.188 -1.975 0.838 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.766 -4.694 2.989 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.354 -2.138 3.287 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.123 -3.479 4.342 1.00 15.00 H new ATOM 117 N GLU A 178 1.467 -3.163 -3.707 1.00 15.00 N ATOM 118 CA GLU A 178 0.459 -2.569 -4.565 1.00 15.00 C ATOM 119 C GLU A 178 0.156 -1.151 -4.107 1.00 15.00 C ATOM 120 O GLU A 178 -0.198 -0.932 -2.945 1.00 15.00 O ATOM 121 CB GLU A 178 -0.817 -3.410 -4.531 1.00 15.00 C ATOM 122 CG GLU A 178 -1.906 -2.913 -5.467 1.00 15.00 C ATOM 123 CD GLU A 178 -1.494 -3.010 -6.918 1.00 15.00 C ATOM 124 OE1 GLU A 178 -1.638 -4.100 -7.508 1.00 15.00 O ATOM 125 OE2 GLU A 178 -1.012 -2.005 -7.475 1.00 15.00 O1- ATOM 0 H GLU A 178 1.088 -3.659 -2.900 1.00 15.00 H new ATOM 0 HA GLU A 178 0.838 -2.539 -5.587 1.00 15.00 H new ATOM 0 HB2 GLU A 178 -0.569 -4.439 -4.791 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -1.205 -3.423 -3.512 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -2.814 -3.495 -5.308 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -2.146 -1.877 -5.227 1.00 15.00 H new ATOM 132 N MET A 179 0.278 -0.198 -5.016 1.00 15.00 N ATOM 133 CA MET A 179 0.055 1.195 -4.674 1.00 15.00 C ATOM 134 C MET A 179 -1.404 1.572 -4.877 1.00 15.00 C ATOM 135 O MET A 179 -1.865 1.720 -6.011 1.00 15.00 O ATOM 136 CB MET A 179 0.936 2.124 -5.511 1.00 15.00 C ATOM 137 CG MET A 179 2.423 1.828 -5.416 1.00 15.00 C ATOM 138 SD MET A 179 3.132 2.297 -3.827 1.00 15.00 S ATOM 139 CE MET A 179 3.024 4.082 -3.927 1.00 15.00 C ATOM 0 H MET A 179 0.529 -0.363 -5.991 1.00 15.00 H new ATOM 0 HA MET A 179 0.319 1.315 -3.623 1.00 15.00 H new ATOM 0 HB2 MET A 179 0.629 2.054 -6.555 1.00 15.00 H new ATOM 0 HB3 MET A 179 0.761 3.153 -5.196 1.00 15.00 H new ATOM 0 HG2 MET A 179 2.588 0.763 -5.581 1.00 15.00 H new ATOM 0 HG3 MET A 179 2.945 2.359 -6.212 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.596 4.527 -3.113 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.429 4.418 -4.881 1.00 15.00 H new ATOM 0 HE3 MET A 179 1.981 4.388 -3.848 1.00 15.00 H new ATOM 149 N ALA A 180 -2.137 1.692 -3.787 1.00 15.00 N ATOM 150 CA ALA A 180 -3.493 2.199 -3.846 1.00 15.00 C ATOM 151 C ALA A 180 -3.510 3.654 -3.409 1.00 15.00 C ATOM 152 O ALA A 180 -3.633 3.961 -2.221 1.00 15.00 O ATOM 153 CB ALA A 180 -4.423 1.355 -2.995 1.00 15.00 C ATOM 0 H ALA A 180 -1.816 1.445 -2.851 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.853 2.140 -4.873 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -5.435 1.755 -3.055 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -4.417 0.327 -3.359 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -4.086 1.375 -1.959 1.00 15.00 H new ATOM 159 N LYS A 181 -3.336 4.545 -4.373 1.00 15.00 N ATOM 160 CA LYS A 181 -3.253 5.965 -4.093 1.00 15.00 C ATOM 161 C LYS A 181 -4.549 6.657 -4.489 1.00 15.00 C ATOM 162 O LYS A 181 -4.929 6.650 -5.658 1.00 15.00 O ATOM 163 CB LYS A 181 -2.083 6.601 -4.855 1.00 15.00 C ATOM 164 CG LYS A 181 -0.740 5.912 -4.641 1.00 15.00 C ATOM 165 CD LYS A 181 0.405 6.754 -5.188 1.00 15.00 C ATOM 166 CE LYS A 181 0.193 7.136 -6.648 1.00 15.00 C ATOM 167 NZ LYS A 181 0.265 5.966 -7.564 1.00 15.00 N1+ ATOM 0 H LYS A 181 -3.249 4.305 -5.361 1.00 15.00 H new ATOM 0 HA LYS A 181 -3.088 6.089 -3.023 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.314 6.596 -5.920 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.994 7.645 -4.553 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.586 5.732 -3.577 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.746 4.939 -5.131 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.507 7.659 -4.589 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.339 6.201 -5.091 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.779 7.617 -6.756 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.946 7.868 -6.941 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 0.114 6.282 -8.543 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.201 5.520 -7.484 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 -0.470 5.277 -7.305 1.00 15.00 H new ATOM 181 N THR A 182 -5.229 7.240 -3.518 1.00 15.00 N ATOM 182 CA THR A 182 -6.422 8.012 -3.798 1.00 15.00 C ATOM 183 C THR A 182 -6.127 9.501 -3.669 1.00 15.00 C ATOM 184 O THR A 182 -5.368 9.918 -2.788 1.00 15.00 O ATOM 185 CB THR A 182 -7.583 7.632 -2.859 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.149 7.680 -1.498 1.00 15.00 O ATOM 187 CG2 THR A 182 -8.109 6.241 -3.179 1.00 15.00 C ATOM 0 H THR A 182 -4.975 7.193 -2.531 1.00 15.00 H new ATOM 0 HA THR A 182 -6.726 7.784 -4.820 1.00 15.00 H new ATOM 0 HB THR A 182 -8.389 8.350 -3.009 1.00 15.00 H new ATOM 0 HG1 THR A 182 -7.509 8.483 -1.068 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.928 5.997 -2.502 1.00 15.00 H new ATOM 0 HG22 THR A 182 -8.469 6.216 -4.208 1.00 15.00 H new ATOM 0 HG23 THR A 182 -7.308 5.512 -3.057 1.00 15.00 H new ATOM 195 N SER A 183 -6.739 10.295 -4.540 1.00 15.00 N ATOM 196 CA SER A 183 -6.510 11.734 -4.574 1.00 15.00 C ATOM 197 C SER A 183 -7.055 12.409 -3.318 1.00 15.00 C ATOM 198 O SER A 183 -6.734 13.563 -3.029 1.00 15.00 O ATOM 199 CB SER A 183 -7.149 12.333 -5.828 1.00 15.00 C ATOM 200 OG SER A 183 -8.465 11.834 -6.015 1.00 15.00 O ATOM 0 H SER A 183 -7.404 9.962 -5.238 1.00 15.00 H new ATOM 0 HA SER A 183 -5.435 11.911 -4.604 1.00 15.00 H new ATOM 0 HB2 SER A 183 -7.177 13.419 -5.743 1.00 15.00 H new ATOM 0 HB3 SER A 183 -6.539 12.097 -6.700 1.00 15.00 H new ATOM 0 HG SER A 183 -8.854 12.232 -6.822 1.00 15.00 H new ATOM 206 N SER A 184 -7.886 11.684 -2.580 1.00 15.00 N ATOM 207 CA SER A 184 -8.444 12.184 -1.337 1.00 15.00 C ATOM 208 C SER A 184 -7.370 12.273 -0.252 1.00 15.00 C ATOM 209 O SER A 184 -7.578 12.899 0.789 1.00 15.00 O ATOM 210 CB SER A 184 -9.590 11.282 -0.881 1.00 15.00 C ATOM 211 OG SER A 184 -10.563 11.158 -1.905 1.00 15.00 O ATOM 0 H SER A 184 -8.188 10.741 -2.826 1.00 15.00 H new ATOM 0 HA SER A 184 -8.830 13.189 -1.511 1.00 15.00 H new ATOM 0 HB2 SER A 184 -9.203 10.298 -0.618 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.050 11.694 0.017 1.00 15.00 H new ATOM 0 HG SER A 184 -11.289 10.576 -1.598 1.00 15.00 H new ATOM 217 N GLY A 185 -6.236 11.624 -0.489 1.00 15.00 N ATOM 218 CA GLY A 185 -5.136 11.681 0.454 1.00 15.00 C ATOM 219 C GLY A 185 -4.977 10.400 1.242 1.00 15.00 C ATOM 220 O GLY A 185 -4.650 10.427 2.430 1.00 15.00 O ATOM 0 H GLY A 185 -6.059 11.058 -1.319 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.211 11.889 -0.084 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -5.296 12.510 1.144 1.00 15.00 H new ATOM 224 N GLN A 186 -5.211 9.274 0.586 1.00 15.00 N ATOM 225 CA GLN A 186 -5.078 7.975 1.227 1.00 15.00 C ATOM 226 C GLN A 186 -4.175 7.071 0.402 1.00 15.00 C ATOM 227 O GLN A 186 -4.415 6.849 -0.785 1.00 15.00 O ATOM 228 CB GLN A 186 -6.453 7.328 1.423 1.00 15.00 C ATOM 229 CG GLN A 186 -7.304 8.030 2.468 1.00 15.00 C ATOM 230 CD GLN A 186 -8.745 7.550 2.497 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.644 8.306 2.860 1.00 15.00 O ATOM 232 NE2 GLN A 186 -8.987 6.305 2.107 1.00 15.00 N ATOM 0 H GLN A 186 -5.495 9.234 -0.393 1.00 15.00 H new ATOM 0 HA GLN A 186 -4.625 8.117 2.208 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -6.985 7.327 0.472 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.319 6.286 1.714 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -6.858 7.877 3.451 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.290 9.103 2.276 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.217 5.704 1.812 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -9.943 5.949 2.102 1.00 15.00 H new ATOM 241 N ARG A 187 -3.135 6.559 1.039 1.00 15.00 N ATOM 242 CA ARG A 187 -2.184 5.685 0.378 1.00 15.00 C ATOM 243 C ARG A 187 -1.935 4.431 1.210 1.00 15.00 C ATOM 244 O ARG A 187 -1.120 4.436 2.133 1.00 15.00 O ATOM 245 CB ARG A 187 -0.868 6.425 0.100 1.00 15.00 C ATOM 246 CG ARG A 187 -0.390 7.285 1.263 1.00 15.00 C ATOM 247 CD ARG A 187 0.890 8.033 0.927 1.00 15.00 C ATOM 248 NE ARG A 187 2.078 7.182 1.011 1.00 15.00 N ATOM 249 CZ ARG A 187 3.226 7.449 0.386 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.304 8.466 -0.467 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.289 6.685 0.592 1.00 15.00 N ATOM 0 H ARG A 187 -2.928 6.737 2.022 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.610 5.379 -0.578 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.095 5.695 -0.142 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.996 7.057 -0.779 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.169 8.000 1.530 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.223 6.654 2.136 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.813 8.444 -0.080 1.00 15.00 H new ATOM 0 HD3 ARG A 187 1.003 8.876 1.608 1.00 15.00 H new ATOM 0 HE ARG A 187 2.025 6.337 1.580 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.484 9.046 -0.646 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.184 8.666 -0.943 1.00 15.00 H new ATOM 0 HH21 ARG A 187 4.231 5.891 1.229 1.00 15.00 H new ATOM 0 HH22 ARG A 187 5.166 6.891 0.113 1.00 15.00 H new ATOM 265 N TYR A 188 -2.684 3.377 0.916 1.00 15.00 N ATOM 266 CA TYR A 188 -2.500 2.104 1.593 1.00 15.00 C ATOM 267 C TYR A 188 -1.905 1.101 0.618 1.00 15.00 C ATOM 268 O TYR A 188 -2.350 0.986 -0.525 1.00 15.00 O ATOM 269 CB TYR A 188 -3.822 1.590 2.185 1.00 15.00 C ATOM 270 CG TYR A 188 -4.961 1.464 1.196 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.779 2.548 0.909 1.00 15.00 C ATOM 272 CD2 TYR A 188 -5.227 0.256 0.564 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.825 2.434 0.018 1.00 15.00 C ATOM 274 CE2 TYR A 188 -6.271 0.134 -0.328 1.00 15.00 C ATOM 275 CZ TYR A 188 -7.067 1.225 -0.599 1.00 15.00 C ATOM 276 OH TYR A 188 -8.109 1.104 -1.487 1.00 15.00 O ATOM 0 H TYR A 188 -3.424 3.380 0.214 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.812 2.241 2.427 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.645 0.614 2.638 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.129 2.262 2.986 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.593 3.496 1.391 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.606 -0.602 0.775 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.452 3.287 -0.196 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -6.464 -0.812 -0.812 1.00 15.00 H new ATOM 0 HH TYR A 188 -8.140 0.187 -1.832 1.00 15.00 H new ATOM 286 N PHE A 189 -0.899 0.383 1.071 1.00 15.00 N ATOM 287 CA PHE A 189 -0.140 -0.490 0.198 1.00 15.00 C ATOM 288 C PHE A 189 -0.458 -1.949 0.474 1.00 15.00 C ATOM 289 O PHE A 189 -0.548 -2.372 1.626 1.00 15.00 O ATOM 290 CB PHE A 189 1.358 -0.239 0.379 1.00 15.00 C ATOM 291 CG PHE A 189 1.758 1.196 0.188 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.156 1.968 -0.787 1.00 15.00 C ATOM 293 CD2 PHE A 189 2.734 1.770 0.985 1.00 15.00 C ATOM 294 CE1 PHE A 189 1.519 3.287 -0.974 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.104 3.089 0.806 1.00 15.00 C ATOM 296 CZ PHE A 189 2.497 3.848 -0.176 1.00 15.00 C ATOM 0 H PHE A 189 -0.586 0.386 2.042 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.421 -0.268 -0.832 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.653 -0.559 1.378 1.00 15.00 H new ATOM 0 HB3 PHE A 189 1.909 -0.858 -0.329 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.390 1.533 -1.412 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.211 1.181 1.754 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.040 3.878 -1.741 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.867 3.526 1.433 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.787 4.878 -0.319 1.00 15.00 H new ATOM 306 N LEU A 190 -0.620 -2.720 -0.588 1.00 15.00 N ATOM 307 CA LEU A 190 -0.819 -4.151 -0.457 1.00 15.00 C ATOM 308 C LEU A 190 0.520 -4.872 -0.478 1.00 15.00 C ATOM 309 O LEU A 190 1.382 -4.545 -1.282 1.00 15.00 O ATOM 310 CB LEU A 190 -1.639 -4.710 -1.621 1.00 15.00 C ATOM 311 CG LEU A 190 -3.145 -4.484 -1.600 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.817 -5.573 -2.426 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.681 -4.475 -0.179 1.00 15.00 C ATOM 0 H LEU A 190 -0.617 -2.378 -1.549 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.343 -4.311 0.485 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.248 -4.280 -2.543 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.462 -5.784 -1.670 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.367 -3.508 -2.032 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.896 -5.422 -2.418 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.452 -5.529 -3.452 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.584 -6.549 -2.000 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.759 -4.312 -0.198 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.467 -5.432 0.297 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -3.202 -3.675 0.385 1.00 15.00 H new ATOM 325 N ASN A 191 0.692 -5.878 0.362 1.00 15.00 N ATOM 326 CA ASN A 191 1.799 -6.794 0.191 1.00 15.00 C ATOM 327 C ASN A 191 1.303 -7.902 -0.704 1.00 15.00 C ATOM 328 O ASN A 191 0.553 -8.759 -0.245 1.00 15.00 O ATOM 329 CB ASN A 191 2.287 -7.404 1.515 1.00 15.00 C ATOM 330 CG ASN A 191 2.869 -6.405 2.501 1.00 15.00 C ATOM 331 OD1 ASN A 191 3.843 -6.706 3.190 1.00 15.00 O ATOM 332 ND2 ASN A 191 2.259 -5.236 2.612 1.00 15.00 N ATOM 0 H ASN A 191 0.087 -6.077 1.158 1.00 15.00 H new ATOM 0 HA ASN A 191 2.645 -6.251 -0.230 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.452 -7.919 1.991 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.043 -8.158 1.295 1.00 15.00 H new ATOM 0 HD21 ASN A 191 2.594 -4.548 3.287 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.454 -5.023 2.023 1.00 15.00 H new ATOM 339 N HIS A 192 1.663 -7.860 -1.984 1.00 15.00 N ATOM 340 CA HIS A 192 1.143 -8.832 -2.944 1.00 15.00 C ATOM 341 C HIS A 192 1.688 -10.225 -2.659 1.00 15.00 C ATOM 342 O HIS A 192 1.148 -11.222 -3.127 1.00 15.00 O ATOM 343 CB HIS A 192 1.479 -8.442 -4.388 1.00 15.00 C ATOM 344 CG HIS A 192 0.383 -7.698 -5.088 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.872 -8.228 -5.295 1.00 15.00 N ATOM 346 CD2 HIS A 192 0.363 -6.464 -5.641 1.00 15.00 C ATOM 347 CE1 HIS A 192 -1.616 -7.353 -5.946 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.890 -6.275 -6.167 1.00 15.00 N ATOM 0 H HIS A 192 2.305 -7.172 -2.378 1.00 15.00 H new ATOM 0 HA HIS A 192 0.059 -8.837 -2.830 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.379 -7.827 -4.388 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.710 -9.345 -4.953 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.181 -5.759 -5.664 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.644 -7.496 -6.246 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -1.209 -5.436 -6.651 1.00 15.00 H new ATOM 357 N ILE A 193 2.781 -10.284 -1.911 1.00 15.00 N ATOM 358 CA ILE A 193 3.396 -11.556 -1.567 1.00 15.00 C ATOM 359 C ILE A 193 2.830 -12.125 -0.267 1.00 15.00 C ATOM 360 O ILE A 193 2.845 -13.336 -0.055 1.00 15.00 O ATOM 361 CB ILE A 193 4.943 -11.454 -1.473 1.00 15.00 C ATOM 362 CG1 ILE A 193 5.430 -9.994 -1.411 1.00 15.00 C ATOM 363 CG2 ILE A 193 5.587 -12.165 -2.651 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.382 -9.368 -0.033 1.00 15.00 C ATOM 0 H ILE A 193 3.259 -9.466 -1.532 1.00 15.00 H new ATOM 0 HA ILE A 193 3.152 -12.240 -2.380 1.00 15.00 H new ATOM 0 HB ILE A 193 5.242 -11.938 -0.543 1.00 15.00 H new ATOM 0 HG12 ILE A 193 6.455 -9.952 -1.779 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.823 -9.394 -2.089 1.00 15.00 H new ATOM 0 HG21 ILE A 193 6.672 -12.087 -2.574 1.00 15.00 H new ATOM 0 HG22 ILE A 193 5.297 -13.216 -2.644 1.00 15.00 H new ATOM 0 HG23 ILE A 193 5.255 -11.703 -3.581 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.743 -8.341 -0.087 1.00 15.00 H new ATOM 0 HD12 ILE A 193 4.355 -9.373 0.333 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.013 -9.939 0.648 1.00 15.00 H new ATOM 376 N ASP A 194 2.342 -11.247 0.599 1.00 15.00 N ATOM 377 CA ASP A 194 1.772 -11.662 1.879 1.00 15.00 C ATOM 378 C ASP A 194 0.244 -11.687 1.817 1.00 15.00 C ATOM 379 O ASP A 194 -0.411 -12.328 2.637 1.00 15.00 O ATOM 380 CB ASP A 194 2.248 -10.719 2.989 1.00 15.00 C ATOM 381 CG ASP A 194 2.032 -11.277 4.383 1.00 15.00 C ATOM 382 OD1 ASP A 194 2.940 -11.972 4.886 1.00 15.00 O ATOM 383 OD2 ASP A 194 0.974 -11.005 4.988 1.00 15.00 O1- ATOM 0 H ASP A 194 2.328 -10.240 0.440 1.00 15.00 H new ATOM 0 HA ASP A 194 2.114 -12.673 2.099 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.309 -10.510 2.849 1.00 15.00 H new ATOM 0 HB3 ASP A 194 1.721 -9.769 2.900 1.00 15.00 H new ATOM 388 N GLN A 195 -0.309 -10.960 0.840 1.00 15.00 N ATOM 389 CA GLN A 195 -1.756 -10.801 0.670 1.00 15.00 C ATOM 390 C GLN A 195 -2.351 -10.008 1.839 1.00 15.00 C ATOM 391 O GLN A 195 -3.504 -10.201 2.224 1.00 15.00 O ATOM 392 CB GLN A 195 -2.441 -12.168 0.517 1.00 15.00 C ATOM 393 CG GLN A 195 -3.822 -12.096 -0.127 1.00 15.00 C ATOM 394 CD GLN A 195 -3.789 -11.595 -1.565 1.00 15.00 C ATOM 395 OE1 GLN A 195 -2.928 -10.802 -1.952 1.00 15.00 O ATOM 396 NE2 GLN A 195 -4.727 -12.059 -2.373 1.00 15.00 N ATOM 0 H GLN A 195 0.240 -10.462 0.140 1.00 15.00 H new ATOM 0 HA GLN A 195 -1.936 -10.236 -0.245 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -1.804 -12.818 -0.083 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -2.532 -12.630 1.500 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -4.278 -13.086 -0.104 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.458 -11.438 0.465 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -5.425 -12.714 -2.021 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -4.753 -11.762 -3.348 1.00 15.00 H new ATOM 405 N THR A 196 -1.580 -9.056 2.350 1.00 15.00 N ATOM 406 CA THR A 196 -2.027 -8.251 3.486 1.00 15.00 C ATOM 407 C THR A 196 -2.054 -6.766 3.122 1.00 15.00 C ATOM 408 O THR A 196 -1.294 -6.314 2.266 1.00 15.00 O ATOM 409 CB THR A 196 -1.144 -8.462 4.740 1.00 15.00 C ATOM 410 OG1 THR A 196 -1.827 -7.972 5.901 1.00 15.00 O ATOM 411 CG2 THR A 196 0.188 -7.739 4.606 1.00 15.00 C ATOM 0 H THR A 196 -0.650 -8.822 2.002 1.00 15.00 H new ATOM 0 HA THR A 196 -3.036 -8.585 3.727 1.00 15.00 H new ATOM 0 HB THR A 196 -0.952 -9.530 4.839 1.00 15.00 H new ATOM 0 HG1 THR A 196 -1.266 -8.109 6.693 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.785 -7.907 5.503 1.00 15.00 H new ATOM 0 HG22 THR A 196 0.723 -8.121 3.737 1.00 15.00 H new ATOM 0 HG23 THR A 196 0.011 -6.671 4.482 1.00 15.00 H new ATOM 419 N THR A 197 -2.951 -6.019 3.747 1.00 15.00 N ATOM 420 CA THR A 197 -3.066 -4.594 3.489 1.00 15.00 C ATOM 421 C THR A 197 -2.365 -3.795 4.585 1.00 15.00 C ATOM 422 O THR A 197 -2.522 -4.084 5.770 1.00 15.00 O ATOM 423 CB THR A 197 -4.542 -4.172 3.401 1.00 15.00 C ATOM 424 OG1 THR A 197 -5.281 -5.155 2.664 1.00 15.00 O ATOM 425 CG2 THR A 197 -4.670 -2.824 2.712 1.00 15.00 C ATOM 0 H THR A 197 -3.611 -6.378 4.437 1.00 15.00 H new ATOM 0 HA THR A 197 -2.585 -4.385 2.533 1.00 15.00 H new ATOM 0 HB THR A 197 -4.942 -4.091 4.412 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.222 -4.885 2.611 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.721 -2.541 2.658 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.120 -2.072 3.278 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.260 -2.890 1.704 1.00 15.00 H new ATOM 433 N THR A 198 -1.584 -2.802 4.190 1.00 15.00 N ATOM 434 CA THR A 198 -0.810 -2.019 5.139 1.00 15.00 C ATOM 435 C THR A 198 -1.038 -0.511 4.934 1.00 15.00 C ATOM 436 O THR A 198 -0.821 0.007 3.841 1.00 15.00 O ATOM 437 CB THR A 198 0.691 -2.338 4.983 1.00 15.00 C ATOM 438 OG1 THR A 198 0.887 -3.758 5.027 1.00 15.00 O ATOM 439 CG2 THR A 198 1.514 -1.685 6.078 1.00 15.00 C ATOM 0 H THR A 198 -1.470 -2.519 3.217 1.00 15.00 H new ATOM 0 HA THR A 198 -1.141 -2.284 6.143 1.00 15.00 H new ATOM 0 HB THR A 198 1.022 -1.941 4.023 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.845 -3.954 5.087 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.567 -1.931 5.937 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.385 -0.604 6.034 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.183 -2.051 7.050 1.00 15.00 H new ATOM 447 N TRP A 199 -1.480 0.191 5.982 1.00 15.00 N ATOM 448 CA TRP A 199 -1.676 1.639 5.910 1.00 15.00 C ATOM 449 C TRP A 199 -0.369 2.383 6.180 1.00 15.00 C ATOM 450 O TRP A 199 -0.287 3.599 6.006 1.00 15.00 O ATOM 451 CB TRP A 199 -2.726 2.097 6.929 1.00 15.00 C ATOM 452 CG TRP A 199 -4.149 1.953 6.474 1.00 15.00 C ATOM 453 CD1 TRP A 199 -5.040 0.976 6.826 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.855 2.836 5.591 1.00 15.00 C ATOM 455 NE1 TRP A 199 -6.252 1.208 6.226 1.00 15.00 N ATOM 456 CE2 TRP A 199 -6.164 2.338 5.458 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.506 4.001 4.902 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -7.123 2.963 4.667 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -5.459 4.622 4.115 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.754 4.101 4.004 1.00 15.00 C ATOM 0 H TRP A 199 -1.708 -0.220 6.887 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.021 1.870 4.902 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.594 1.526 7.848 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.542 3.143 7.174 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.821 0.145 7.480 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.086 0.631 6.335 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.509 4.409 4.983 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.123 2.564 4.580 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.200 5.523 3.578 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.477 4.608 3.382 1.00 15.00 H new ATOM 471 N GLN A 200 0.643 1.649 6.616 1.00 15.00 N ATOM 472 CA GLN A 200 1.910 2.245 7.026 1.00 15.00 C ATOM 473 C GLN A 200 2.985 2.030 5.959 1.00 15.00 C ATOM 474 O GLN A 200 3.152 0.921 5.451 1.00 15.00 O ATOM 475 CB GLN A 200 2.337 1.637 8.366 1.00 15.00 C ATOM 476 CG GLN A 200 3.589 2.255 8.969 1.00 15.00 C ATOM 477 CD GLN A 200 3.839 1.794 10.398 1.00 15.00 C ATOM 478 OE1 GLN A 200 4.984 1.676 10.834 1.00 15.00 O ATOM 479 NE2 GLN A 200 2.771 1.543 11.143 1.00 15.00 N ATOM 0 H GLN A 200 0.613 0.633 6.696 1.00 15.00 H new ATOM 0 HA GLN A 200 1.781 3.321 7.144 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.517 1.743 9.076 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.504 0.569 8.229 1.00 15.00 H new ATOM 0 HG2 GLN A 200 4.450 1.998 8.352 1.00 15.00 H new ATOM 0 HG3 GLN A 200 3.498 3.341 8.952 1.00 15.00 H new ATOM 0 HE21 GLN A 200 1.837 1.652 10.748 1.00 15.00 H new ATOM 0 HE22 GLN A 200 2.884 1.241 12.111 1.00 15.00 H new ATOM 488 N ASP A 201 3.713 3.097 5.633 1.00 15.00 N ATOM 489 CA ASP A 201 4.747 3.045 4.599 1.00 15.00 C ATOM 490 C ASP A 201 5.893 2.121 5.015 1.00 15.00 C ATOM 491 O ASP A 201 6.491 2.295 6.081 1.00 15.00 O ATOM 492 CB ASP A 201 5.284 4.449 4.310 1.00 15.00 C ATOM 493 CG ASP A 201 6.270 4.468 3.156 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.427 4.041 3.349 1.00 15.00 O ATOM 495 OD2 ASP A 201 5.888 4.916 2.053 1.00 15.00 O1- ATOM 0 H ASP A 201 3.606 4.012 6.072 1.00 15.00 H new ATOM 0 HA ASP A 201 4.295 2.644 3.692 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.451 5.114 4.083 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.769 4.840 5.204 1.00 15.00 H new ATOM 500 N PRO A 202 6.221 1.135 4.161 1.00 15.00 N ATOM 501 CA PRO A 202 7.246 0.122 4.448 1.00 15.00 C ATOM 502 C PRO A 202 8.660 0.678 4.608 1.00 15.00 C ATOM 503 O PRO A 202 9.557 -0.033 5.063 1.00 15.00 O ATOM 504 CB PRO A 202 7.192 -0.819 3.243 1.00 15.00 C ATOM 505 CG PRO A 202 6.510 -0.053 2.162 1.00 15.00 C ATOM 506 CD PRO A 202 5.590 0.919 2.847 1.00 15.00 C ATOM 0 HA PRO A 202 7.036 -0.356 5.405 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.194 -1.121 2.937 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.644 -1.730 3.482 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.236 0.471 1.540 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.951 -0.720 1.506 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.503 1.850 2.287 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.583 0.513 2.949 1.00 15.00 H new