USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 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= -3.2! K(o=-3.2!,f=0.28) USER MOD Set 1.2: A 198 THR OG1 : rot -160:sc= 0 USER MOD Single : A 179 MET CE :methyl -148:sc= -0.326 (180deg=-1.33) USER MOD Single : A 181 LYS NZ :NH3+ -107:sc= -0.525 (180deg=-2.48!) USER MOD Single : A 182 THR OG1 : rot -56:sc= -1.81! 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 186 GLN : amide:sc= -0.502 K(o=-0.5,f=0) USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HE2:sc= -2.08 K(o=-2.1,f=-7.4!) USER MOD Single : A 195 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 196 THR OG1 : rot 170:sc= -4.31! USER MOD Single : A 197 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 200 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 173 11.489 2.047 -3.039 1.00 15.00 N ATOM 44 CA LEU A 173 10.095 1.645 -3.148 1.00 15.00 C ATOM 45 C LEU A 173 10.026 0.125 -3.315 1.00 15.00 C ATOM 46 O LEU A 173 10.406 -0.403 -4.360 1.00 15.00 O ATOM 47 CB LEU A 173 9.423 2.357 -4.334 1.00 15.00 C ATOM 48 CG LEU A 173 7.915 2.635 -4.190 1.00 15.00 C ATOM 49 CD1 LEU A 173 7.397 3.374 -5.413 1.00 15.00 C ATOM 50 CD2 LEU A 173 7.119 1.357 -3.977 1.00 15.00 C ATOM 0 HA LEU A 173 9.560 1.930 -2.242 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.933 3.306 -4.498 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.577 1.754 -5.229 1.00 15.00 H new ATOM 0 HG LEU A 173 7.781 3.259 -3.306 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.330 3.564 -5.298 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.925 4.322 -5.516 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.564 2.767 -6.303 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.061 1.599 -3.880 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.263 0.692 -4.829 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.462 0.862 -3.069 1.00 15.00 H new ATOM 62 N PRO A 174 9.582 -0.596 -2.268 1.00 15.00 N ATOM 63 CA PRO A 174 9.499 -2.065 -2.285 1.00 15.00 C ATOM 64 C PRO A 174 8.628 -2.590 -3.430 1.00 15.00 C ATOM 65 O PRO A 174 7.605 -1.995 -3.770 1.00 15.00 O ATOM 66 CB PRO A 174 8.872 -2.407 -0.933 1.00 15.00 C ATOM 67 CG PRO A 174 9.104 -1.219 -0.068 1.00 15.00 C ATOM 68 CD PRO A 174 9.134 -0.032 -0.981 1.00 15.00 C ATOM 0 HA PRO A 174 10.476 -2.522 -2.442 1.00 15.00 H new ATOM 0 HB2 PRO A 174 7.807 -2.613 -1.037 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.329 -3.299 -0.504 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.312 -1.118 0.674 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.043 -1.313 0.478 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.152 0.433 -1.067 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.819 0.735 -0.619 1.00 15.00 H new ATOM 76 N ALA A 175 9.011 -3.735 -3.986 1.00 15.00 N ATOM 77 CA ALA A 175 8.374 -4.256 -5.193 1.00 15.00 C ATOM 78 C ALA A 175 7.187 -5.164 -4.874 1.00 15.00 C ATOM 79 O ALA A 175 6.280 -5.316 -5.694 1.00 15.00 O ATOM 80 CB ALA A 175 9.395 -5.000 -6.039 1.00 15.00 C ATOM 0 H ALA A 175 9.761 -4.322 -3.620 1.00 15.00 H new ATOM 0 HA ALA A 175 7.987 -3.405 -5.753 1.00 15.00 H new ATOM 0 HB1 ALA A 175 8.912 -5.385 -6.937 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.198 -4.319 -6.322 1.00 15.00 H new ATOM 0 HB3 ALA A 175 9.808 -5.829 -5.465 1.00 15.00 H new ATOM 86 N GLY A 176 7.185 -5.764 -3.685 1.00 15.00 N ATOM 87 CA GLY A 176 6.069 -6.618 -3.288 1.00 15.00 C ATOM 88 C GLY A 176 4.887 -5.812 -2.790 1.00 15.00 C ATOM 89 O GLY A 176 3.866 -6.376 -2.390 1.00 15.00 O ATOM 0 H GLY A 176 7.928 -5.677 -2.992 1.00 15.00 H new ATOM 0 HA2 GLY A 176 5.760 -7.228 -4.136 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.397 -7.302 -2.505 1.00 15.00 H new ATOM 93 N TRP A 177 5.022 -4.493 -2.833 1.00 15.00 N ATOM 94 CA TRP A 177 4.026 -3.594 -2.273 1.00 15.00 C ATOM 95 C TRP A 177 3.260 -2.881 -3.390 1.00 15.00 C ATOM 96 O TRP A 177 3.854 -2.275 -4.283 1.00 15.00 O ATOM 97 CB TRP A 177 4.698 -2.579 -1.332 1.00 15.00 C ATOM 98 CG TRP A 177 5.433 -3.215 -0.177 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.367 -4.209 -0.249 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.313 -2.891 1.218 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.825 -4.528 1.002 1.00 15.00 N ATOM 102 CE2 TRP A 177 6.196 -3.736 1.920 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.548 -1.975 1.944 1.00 15.00 C ATOM 104 CZ2 TRP A 177 6.331 -3.692 3.303 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.684 -1.933 3.318 1.00 15.00 C ATOM 106 CH2 TRP A 177 5.570 -2.785 3.985 1.00 15.00 C ATOM 0 H TRP A 177 5.821 -4.020 -3.255 1.00 15.00 H new ATOM 0 HA TRP A 177 3.311 -4.178 -1.694 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.398 -1.973 -1.907 1.00 15.00 H new ATOM 0 HB3 TRP A 177 3.938 -1.903 -0.939 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.698 -4.678 -1.164 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.523 -5.241 1.214 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.862 -1.311 1.440 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 7.013 -4.351 3.820 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 4.095 -1.229 3.888 1.00 15.00 H new ATOM 0 HH2 TRP A 177 5.654 -2.725 5.060 1.00 15.00 H new ATOM 117 N GLU A 178 1.940 -2.971 -3.322 1.00 15.00 N ATOM 118 CA GLU A 178 1.053 -2.380 -4.310 1.00 15.00 C ATOM 119 C GLU A 178 0.699 -0.955 -3.902 1.00 15.00 C ATOM 120 O GLU A 178 0.288 -0.718 -2.764 1.00 15.00 O ATOM 121 CB GLU A 178 -0.223 -3.234 -4.442 1.00 15.00 C ATOM 122 CG GLU A 178 -1.220 -2.697 -5.458 1.00 15.00 C ATOM 123 CD GLU A 178 -2.241 -3.734 -5.868 1.00 15.00 C ATOM 124 OE1 GLU A 178 -1.922 -4.564 -6.751 1.00 15.00 O ATOM 125 OE2 GLU A 178 -3.350 -3.749 -5.306 1.00 15.00 O1- ATOM 0 H GLU A 178 1.451 -3.461 -2.573 1.00 15.00 H new ATOM 0 HA GLU A 178 1.557 -2.351 -5.276 1.00 15.00 H new ATOM 0 HB2 GLU A 178 0.058 -4.249 -4.724 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.709 -3.297 -3.468 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.733 -1.832 -5.037 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.683 -2.350 -6.341 1.00 15.00 H new ATOM 132 N MET A 179 0.842 -0.017 -4.832 1.00 15.00 N ATOM 133 CA MET A 179 0.582 1.386 -4.541 1.00 15.00 C ATOM 134 C MET A 179 -0.872 1.726 -4.811 1.00 15.00 C ATOM 135 O MET A 179 -1.312 1.743 -5.960 1.00 15.00 O ATOM 136 CB MET A 179 1.454 2.310 -5.397 1.00 15.00 C ATOM 137 CG MET A 179 2.949 2.088 -5.266 1.00 15.00 C ATOM 138 SD MET A 179 3.610 2.587 -3.664 1.00 15.00 S ATOM 139 CE MET A 179 3.451 4.367 -3.778 1.00 15.00 C ATOM 0 H MET A 179 1.136 -0.203 -5.791 1.00 15.00 H new ATOM 0 HA MET A 179 0.819 1.539 -3.488 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.174 2.182 -6.443 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.231 3.343 -5.131 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.168 1.032 -5.428 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.461 2.644 -6.051 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.258 4.841 -3.218 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.507 4.671 -4.823 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.492 4.674 -3.362 1.00 15.00 H new ATOM 149 N ALA A 180 -1.620 1.978 -3.757 1.00 15.00 N ATOM 150 CA ALA A 180 -2.971 2.479 -3.895 1.00 15.00 C ATOM 151 C ALA A 180 -3.016 3.933 -3.454 1.00 15.00 C ATOM 152 O ALA A 180 -3.134 4.229 -2.266 1.00 15.00 O ATOM 153 CB ALA A 180 -3.943 1.632 -3.093 1.00 15.00 C ATOM 0 H ALA A 180 -1.314 1.844 -2.793 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.273 2.419 -4.941 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.952 2.026 -3.211 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.911 0.603 -3.452 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.664 1.658 -2.040 1.00 15.00 H new ATOM 159 N LYS A 181 -2.868 4.834 -4.413 1.00 15.00 N ATOM 160 CA LYS A 181 -2.801 6.256 -4.119 1.00 15.00 C ATOM 161 C LYS A 181 -4.057 6.968 -4.614 1.00 15.00 C ATOM 162 O LYS A 181 -4.239 7.155 -5.817 1.00 15.00 O ATOM 163 CB LYS A 181 -1.552 6.875 -4.764 1.00 15.00 C ATOM 164 CG LYS A 181 -0.246 6.176 -4.392 1.00 15.00 C ATOM 165 CD LYS A 181 0.981 6.930 -4.896 1.00 15.00 C ATOM 166 CE LYS A 181 1.118 6.891 -6.416 1.00 15.00 C ATOM 167 NZ LYS A 181 0.247 7.888 -7.097 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.792 4.604 -5.404 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.737 6.380 -3.038 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.667 6.853 -5.848 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.487 7.923 -4.471 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.187 6.075 -3.308 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.246 5.168 -4.807 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.924 7.968 -4.568 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.876 6.502 -4.444 1.00 15.00 H new ATOM 0 HE2 LYS A 181 2.157 7.077 -6.688 1.00 15.00 H new ATOM 0 HE3 LYS A 181 0.868 5.892 -6.774 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 -0.548 7.399 -7.556 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 -0.120 8.564 -6.397 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 0.800 8.399 -7.814 1.00 15.00 H new ATOM 181 N THR A 182 -4.934 7.337 -3.691 1.00 15.00 N ATOM 182 CA THR A 182 -6.156 8.045 -4.046 1.00 15.00 C ATOM 183 C THR A 182 -6.048 9.520 -3.678 1.00 15.00 C ATOM 184 O THR A 182 -5.489 9.865 -2.629 1.00 15.00 O ATOM 185 CB THR A 182 -7.386 7.436 -3.345 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.227 7.511 -1.926 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.581 5.987 -3.749 1.00 15.00 C ATOM 0 H THR A 182 -4.823 7.158 -2.693 1.00 15.00 H new ATOM 0 HA THR A 182 -6.284 7.946 -5.124 1.00 15.00 H new ATOM 0 HB THR A 182 -8.263 8.006 -3.650 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.394 7.065 -1.666 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.456 5.582 -3.240 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.728 5.927 -4.827 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.699 5.410 -3.470 1.00 15.00 H new ATOM 195 N SER A 183 -6.610 10.383 -4.525 1.00 15.00 N ATOM 196 CA SER A 183 -6.523 11.828 -4.333 1.00 15.00 C ATOM 197 C SER A 183 -7.249 12.258 -3.061 1.00 15.00 C ATOM 198 O SER A 183 -7.038 13.361 -2.556 1.00 15.00 O ATOM 199 CB SER A 183 -7.111 12.557 -5.542 1.00 15.00 C ATOM 200 OG SER A 183 -6.559 12.062 -6.753 1.00 15.00 O ATOM 0 H SER A 183 -7.133 10.103 -5.355 1.00 15.00 H new ATOM 0 HA SER A 183 -5.470 12.093 -4.231 1.00 15.00 H new ATOM 0 HB2 SER A 183 -8.194 12.433 -5.554 1.00 15.00 H new ATOM 0 HB3 SER A 183 -6.913 13.626 -5.458 1.00 15.00 H new ATOM 0 HG SER A 183 -6.952 12.542 -7.512 1.00 15.00 H new ATOM 206 N SER A 184 -8.100 11.374 -2.548 1.00 15.00 N ATOM 207 CA SER A 184 -8.828 11.626 -1.314 1.00 15.00 C ATOM 208 C SER A 184 -7.871 11.688 -0.124 1.00 15.00 C ATOM 209 O SER A 184 -8.240 12.136 0.963 1.00 15.00 O ATOM 210 CB SER A 184 -9.876 10.532 -1.094 1.00 15.00 C ATOM 211 OG SER A 184 -10.682 10.367 -2.252 1.00 15.00 O ATOM 0 H SER A 184 -8.302 10.470 -2.974 1.00 15.00 H new ATOM 0 HA SER A 184 -9.331 12.590 -1.398 1.00 15.00 H new ATOM 0 HB2 SER A 184 -9.381 9.591 -0.852 1.00 15.00 H new ATOM 0 HB3 SER A 184 -10.504 10.790 -0.241 1.00 15.00 H new ATOM 0 HG SER A 184 -11.344 9.662 -2.092 1.00 15.00 H new ATOM 217 N GLY A 185 -6.649 11.214 -0.335 1.00 15.00 N ATOM 218 CA GLY A 185 -5.655 11.223 0.716 1.00 15.00 C ATOM 219 C GLY A 185 -5.478 9.857 1.337 1.00 15.00 C ATOM 220 O GLY A 185 -5.061 9.740 2.489 1.00 15.00 O ATOM 0 H GLY A 185 -6.330 10.822 -1.221 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -4.702 11.564 0.311 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -5.948 11.937 1.486 1.00 15.00 H new ATOM 224 N GLN A 186 -5.789 8.819 0.574 1.00 15.00 N ATOM 225 CA GLN A 186 -5.686 7.457 1.077 1.00 15.00 C ATOM 226 C GLN A 186 -4.618 6.696 0.313 1.00 15.00 C ATOM 227 O GLN A 186 -4.757 6.435 -0.882 1.00 15.00 O ATOM 228 CB GLN A 186 -7.035 6.734 0.985 1.00 15.00 C ATOM 229 CG GLN A 186 -8.088 7.305 1.922 1.00 15.00 C ATOM 230 CD GLN A 186 -9.489 6.783 1.650 1.00 15.00 C ATOM 231 OE1 GLN A 186 -10.475 7.475 1.903 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.593 5.568 1.132 1.00 15.00 N ATOM 0 H GLN A 186 -6.113 8.893 -0.390 1.00 15.00 H new ATOM 0 HA GLN A 186 -5.401 7.500 2.128 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -7.401 6.791 -0.040 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.890 5.678 1.213 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -7.814 7.069 2.950 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -8.090 8.391 1.834 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.753 5.024 0.936 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.513 5.177 0.930 1.00 15.00 H new ATOM 241 N ARG A 187 -3.539 6.380 1.005 1.00 15.00 N ATOM 242 CA ARG A 187 -2.436 5.642 0.415 1.00 15.00 C ATOM 243 C ARG A 187 -2.109 4.407 1.255 1.00 15.00 C ATOM 244 O ARG A 187 -1.467 4.509 2.300 1.00 15.00 O ATOM 245 CB ARG A 187 -1.202 6.541 0.274 1.00 15.00 C ATOM 246 CG ARG A 187 -0.968 7.449 1.471 1.00 15.00 C ATOM 247 CD ARG A 187 0.258 8.325 1.284 1.00 15.00 C ATOM 248 NE ARG A 187 1.507 7.592 1.492 1.00 15.00 N ATOM 249 CZ ARG A 187 2.715 8.151 1.390 1.00 15.00 C ATOM 250 NH1 ARG A 187 2.836 9.399 0.950 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 3.803 7.452 1.700 1.00 15.00 N ATOM 0 H ARG A 187 -3.402 6.625 1.986 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.735 5.312 -0.580 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -0.322 5.915 0.126 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -1.310 7.154 -0.621 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.844 8.079 1.626 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.848 6.843 2.369 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.250 8.745 0.278 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.212 9.163 1.980 1.00 15.00 H new ATOM 0 HE ARG A 187 1.452 6.601 1.727 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.005 9.931 0.690 1.00 15.00 H new ATOM 0 HH12 ARG A 187 3.759 9.825 0.872 1.00 15.00 H new ATOM 0 HH21 ARG A 187 3.716 6.486 2.017 1.00 15.00 H new ATOM 0 HH22 ARG A 187 4.725 7.882 1.621 1.00 15.00 H new ATOM 265 N TYR A 188 -2.592 3.249 0.821 1.00 15.00 N ATOM 266 CA TYR A 188 -2.330 2.009 1.526 1.00 15.00 C ATOM 267 C TYR A 188 -1.568 1.058 0.620 1.00 15.00 C ATOM 268 O TYR A 188 -1.786 1.030 -0.593 1.00 15.00 O ATOM 269 CB TYR A 188 -3.634 1.366 2.013 1.00 15.00 C ATOM 270 CG TYR A 188 -4.614 1.017 0.916 1.00 15.00 C ATOM 271 CD1 TYR A 188 -5.482 1.971 0.408 1.00 15.00 C ATOM 272 CD2 TYR A 188 -4.674 -0.270 0.395 1.00 15.00 C ATOM 273 CE1 TYR A 188 -6.380 1.658 -0.588 1.00 15.00 C ATOM 274 CE2 TYR A 188 -5.572 -0.594 -0.603 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.423 0.375 -1.092 1.00 15.00 C ATOM 276 OH TYR A 188 -7.321 0.061 -2.083 1.00 15.00 O ATOM 0 H TYR A 188 -3.166 3.147 -0.016 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.723 2.228 2.404 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.391 0.459 2.567 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.120 2.046 2.713 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.454 2.977 0.800 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -4.007 -1.029 0.777 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.048 2.414 -0.973 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.608 -1.599 -0.998 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.222 -0.883 -2.327 1.00 15.00 H new ATOM 286 N PHE A 189 -0.687 0.275 1.210 1.00 15.00 N ATOM 287 CA PHE A 189 0.153 -0.625 0.450 1.00 15.00 C ATOM 288 C PHE A 189 -0.228 -2.075 0.701 1.00 15.00 C ATOM 289 O PHE A 189 -0.367 -2.509 1.847 1.00 15.00 O ATOM 290 CB PHE A 189 1.625 -0.417 0.803 1.00 15.00 C ATOM 291 CG PHE A 189 2.114 0.987 0.582 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.770 1.678 -0.566 1.00 15.00 C ATOM 293 CD2 PHE A 189 2.916 1.616 1.522 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.217 2.966 -0.777 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.367 2.906 1.316 1.00 15.00 C ATOM 296 CZ PHE A 189 3.018 3.581 0.163 1.00 15.00 C ATOM 0 H PHE A 189 -0.535 0.245 2.218 1.00 15.00 H new ATOM 0 HA PHE A 189 0.002 -0.401 -0.606 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.779 -0.684 1.849 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.231 -1.100 0.207 1.00 15.00 H new ATOM 0 HD1 PHE A 189 1.144 1.203 -1.307 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.191 1.092 2.425 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.940 3.493 -1.678 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.991 3.385 2.056 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.371 4.588 -0.003 1.00 15.00 H new ATOM 306 N LEU A 190 -0.393 -2.814 -0.379 1.00 15.00 N ATOM 307 CA LEU A 190 -0.589 -4.253 -0.308 1.00 15.00 C ATOM 308 C LEU A 190 0.734 -4.998 -0.359 1.00 15.00 C ATOM 309 O LEU A 190 1.502 -4.806 -1.283 1.00 15.00 O ATOM 310 CB LEU A 190 -1.427 -4.747 -1.482 1.00 15.00 C ATOM 311 CG LEU A 190 -2.934 -4.789 -1.282 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.512 -5.820 -2.234 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.289 -5.131 0.160 1.00 15.00 C ATOM 0 H LEU A 190 -0.395 -2.438 -1.327 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.095 -4.447 0.638 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.216 -4.110 -2.341 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.091 -5.751 -1.740 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.357 -3.807 -1.492 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.594 -5.867 -2.107 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.279 -5.538 -3.261 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.079 -6.797 -2.019 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.373 -5.154 0.272 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.877 -6.108 0.414 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.871 -4.377 0.826 1.00 15.00 H new ATOM 325 N ASN A 191 1.003 -5.878 0.588 1.00 15.00 N ATOM 326 CA ASN A 191 2.126 -6.776 0.413 1.00 15.00 C ATOM 327 C ASN A 191 1.604 -8.016 -0.291 1.00 15.00 C ATOM 328 O ASN A 191 0.978 -8.864 0.337 1.00 15.00 O ATOM 329 CB ASN A 191 2.797 -7.176 1.738 1.00 15.00 C ATOM 330 CG ASN A 191 3.346 -6.013 2.555 1.00 15.00 C ATOM 331 OD1 ASN A 191 4.338 -6.168 3.261 1.00 15.00 O ATOM 332 ND2 ASN A 191 2.708 -4.855 2.485 1.00 15.00 N ATOM 0 H ASN A 191 0.480 -5.989 1.456 1.00 15.00 H new ATOM 0 HA ASN A 191 2.892 -6.264 -0.169 1.00 15.00 H new ATOM 0 HB2 ASN A 191 2.073 -7.718 2.346 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.612 -7.866 1.522 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.038 -4.057 3.028 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.886 -4.761 1.888 1.00 15.00 H new ATOM 339 N HIS A 192 1.817 -8.101 -1.603 1.00 15.00 N ATOM 340 CA HIS A 192 1.227 -9.179 -2.409 1.00 15.00 C ATOM 341 C HIS A 192 1.862 -10.525 -2.108 1.00 15.00 C ATOM 342 O HIS A 192 1.460 -11.549 -2.652 1.00 15.00 O ATOM 343 CB HIS A 192 1.337 -8.886 -3.905 1.00 15.00 C ATOM 344 CG HIS A 192 0.187 -8.093 -4.443 1.00 15.00 C ATOM 345 ND1 HIS A 192 -1.088 -8.606 -4.565 1.00 15.00 N ATOM 346 CD2 HIS A 192 0.119 -6.816 -4.884 1.00 15.00 C ATOM 347 CE1 HIS A 192 -1.887 -7.680 -5.057 1.00 15.00 C ATOM 348 NE2 HIS A 192 -1.180 -6.586 -5.260 1.00 15.00 N ATOM 0 H HIS A 192 2.389 -7.443 -2.132 1.00 15.00 H new ATOM 0 HA HIS A 192 0.173 -9.225 -2.135 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.263 -8.343 -4.094 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.404 -9.829 -4.448 1.00 15.00 H new ATOM 0 HD1 HIS A 192 -1.369 -9.554 -4.314 1.00 15.00 H new ATOM 0 HD2 HIS A 192 0.935 -6.110 -4.931 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.941 -7.798 -5.259 1.00 15.00 H new ATOM 357 N ILE A 193 2.842 -10.516 -1.230 1.00 15.00 N ATOM 358 CA ILE A 193 3.501 -11.734 -0.820 1.00 15.00 C ATOM 359 C ILE A 193 2.788 -12.339 0.392 1.00 15.00 C ATOM 360 O ILE A 193 2.539 -13.542 0.437 1.00 15.00 O ATOM 361 CB ILE A 193 4.988 -11.467 -0.490 1.00 15.00 C ATOM 362 CG1 ILE A 193 5.112 -10.220 0.395 1.00 15.00 C ATOM 363 CG2 ILE A 193 5.793 -11.305 -1.772 1.00 15.00 C ATOM 364 CD1 ILE A 193 6.516 -9.910 0.850 1.00 15.00 C ATOM 0 H ILE A 193 3.201 -9.671 -0.785 1.00 15.00 H new ATOM 0 HA ILE A 193 3.456 -12.444 -1.645 1.00 15.00 H new ATOM 0 HB ILE A 193 5.390 -12.320 0.057 1.00 15.00 H new ATOM 0 HG12 ILE A 193 4.724 -9.362 -0.153 1.00 15.00 H new ATOM 0 HG13 ILE A 193 4.480 -10.350 1.273 1.00 15.00 H new ATOM 0 HG21 ILE A 193 6.838 -11.118 -1.524 1.00 15.00 H new ATOM 0 HG22 ILE A 193 5.719 -12.216 -2.366 1.00 15.00 H new ATOM 0 HG23 ILE A 193 5.400 -10.465 -2.345 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.508 -9.013 1.470 1.00 15.00 H new ATOM 0 HD12 ILE A 193 6.904 -10.748 1.429 1.00 15.00 H new ATOM 0 HD13 ILE A 193 7.152 -9.744 -0.020 1.00 15.00 H new ATOM 376 N ASP A 194 2.453 -11.495 1.363 1.00 15.00 N ATOM 377 CA ASP A 194 1.795 -11.951 2.585 1.00 15.00 C ATOM 378 C ASP A 194 0.278 -11.701 2.570 1.00 15.00 C ATOM 379 O ASP A 194 -0.447 -12.271 3.389 1.00 15.00 O ATOM 380 CB ASP A 194 2.425 -11.270 3.803 1.00 15.00 C ATOM 381 CG ASP A 194 1.876 -11.785 5.114 1.00 15.00 C ATOM 382 OD1 ASP A 194 2.164 -12.942 5.470 1.00 15.00 O1- ATOM 383 OD2 ASP A 194 1.156 -11.030 5.794 1.00 15.00 O ATOM 0 H ASP A 194 2.626 -10.490 1.328 1.00 15.00 H new ATOM 0 HA ASP A 194 1.941 -13.029 2.644 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.504 -11.424 3.781 1.00 15.00 H new ATOM 0 HB3 ASP A 194 2.255 -10.195 3.741 1.00 15.00 H new ATOM 388 N GLN A 195 -0.187 -10.839 1.649 1.00 15.00 N ATOM 389 CA GLN A 195 -1.596 -10.394 1.611 1.00 15.00 C ATOM 390 C GLN A 195 -1.851 -9.440 2.787 1.00 15.00 C ATOM 391 O GLN A 195 -2.961 -9.327 3.306 1.00 15.00 O ATOM 392 CB GLN A 195 -2.548 -11.606 1.661 1.00 15.00 C ATOM 393 CG GLN A 195 -4.017 -11.269 1.448 1.00 15.00 C ATOM 394 CD GLN A 195 -4.929 -12.449 1.732 1.00 15.00 C ATOM 395 OE1 GLN A 195 -4.549 -13.605 1.544 1.00 15.00 O ATOM 396 NE2 GLN A 195 -6.133 -12.169 2.204 1.00 15.00 N ATOM 0 H GLN A 195 0.394 -10.433 0.916 1.00 15.00 H new ATOM 0 HA GLN A 195 -1.788 -9.866 0.677 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.240 -12.324 0.901 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -2.438 -12.098 2.628 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -4.293 -10.436 2.095 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.166 -10.938 0.420 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -6.412 -11.198 2.346 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -6.782 -12.924 2.425 1.00 15.00 H new ATOM 405 N THR A 196 -0.815 -8.703 3.157 1.00 15.00 N ATOM 406 CA THR A 196 -0.882 -7.810 4.305 1.00 15.00 C ATOM 407 C THR A 196 -1.359 -6.418 3.903 1.00 15.00 C ATOM 408 O THR A 196 -0.879 -5.839 2.924 1.00 15.00 O ATOM 409 CB THR A 196 0.496 -7.686 4.973 1.00 15.00 C ATOM 410 OG1 THR A 196 1.436 -8.505 4.273 1.00 15.00 O ATOM 411 CG2 THR A 196 0.443 -8.121 6.427 1.00 15.00 C ATOM 0 H THR A 196 0.085 -8.705 2.678 1.00 15.00 H new ATOM 0 HA THR A 196 -1.597 -8.241 5.005 1.00 15.00 H new ATOM 0 HB THR A 196 0.801 -6.640 4.936 1.00 15.00 H new ATOM 0 HG1 THR A 196 2.342 -8.308 4.591 1.00 15.00 H new ATOM 0 HG21 THR A 196 1.433 -8.022 6.873 1.00 15.00 H new ATOM 0 HG22 THR A 196 -0.264 -7.493 6.969 1.00 15.00 H new ATOM 0 HG23 THR A 196 0.122 -9.161 6.484 1.00 15.00 H new ATOM 419 N THR A 197 -2.312 -5.898 4.663 1.00 15.00 N ATOM 420 CA THR A 197 -2.826 -4.554 4.463 1.00 15.00 C ATOM 421 C THR A 197 -2.017 -3.551 5.287 1.00 15.00 C ATOM 422 O THR A 197 -1.941 -3.655 6.511 1.00 15.00 O ATOM 423 CB THR A 197 -4.314 -4.501 4.858 1.00 15.00 C ATOM 424 OG1 THR A 197 -4.554 -5.412 5.939 1.00 15.00 O ATOM 425 CG2 THR A 197 -5.202 -4.861 3.676 1.00 15.00 C ATOM 0 H THR A 197 -2.750 -6.398 5.436 1.00 15.00 H new ATOM 0 HA THR A 197 -2.732 -4.289 3.410 1.00 15.00 H new ATOM 0 HB THR A 197 -4.555 -3.485 5.171 1.00 15.00 H new ATOM 0 HG1 THR A 197 -5.500 -5.377 6.192 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.248 -4.817 3.980 1.00 15.00 H new ATOM 0 HG22 THR A 197 -5.030 -4.155 2.863 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.965 -5.870 3.337 1.00 15.00 H new ATOM 433 N THR A 198 -1.394 -2.595 4.613 1.00 15.00 N ATOM 434 CA THR A 198 -0.467 -1.681 5.267 1.00 15.00 C ATOM 435 C THR A 198 -0.860 -0.211 5.053 1.00 15.00 C ATOM 436 O THR A 198 -1.216 0.178 3.948 1.00 15.00 O ATOM 437 CB THR A 198 0.954 -1.912 4.717 1.00 15.00 C ATOM 438 OG1 THR A 198 1.297 -3.298 4.836 1.00 15.00 O ATOM 439 CG2 THR A 198 1.980 -1.071 5.454 1.00 15.00 C ATOM 0 H THR A 198 -1.513 -2.432 3.613 1.00 15.00 H new ATOM 0 HA THR A 198 -0.501 -1.884 6.337 1.00 15.00 H new ATOM 0 HB THR A 198 0.961 -1.614 3.669 1.00 15.00 H new ATOM 0 HG1 THR A 198 2.271 -3.399 4.794 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.970 -1.260 5.040 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.734 -0.015 5.341 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.973 -1.333 6.512 1.00 15.00 H new ATOM 447 N TRP A 199 -0.811 0.592 6.119 1.00 15.00 N ATOM 448 CA TRP A 199 -0.978 2.043 5.995 1.00 15.00 C ATOM 449 C TRP A 199 0.309 2.763 6.389 1.00 15.00 C ATOM 450 O TRP A 199 0.418 3.983 6.257 1.00 15.00 O ATOM 451 CB TRP A 199 -2.120 2.561 6.878 1.00 15.00 C ATOM 452 CG TRP A 199 -3.498 2.256 6.367 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.313 1.243 6.774 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.229 2.985 5.367 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.505 1.295 6.095 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.477 2.353 5.223 1.00 15.00 C ATOM 457 CE3 TRP A 199 -3.951 4.109 4.579 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.445 2.805 4.326 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -4.914 4.555 3.688 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.145 3.904 3.570 1.00 15.00 C ATOM 0 H TRP A 199 -0.658 0.265 7.073 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.219 2.248 4.952 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.014 2.132 7.874 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.018 3.641 6.984 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.058 0.506 7.522 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.286 0.650 6.219 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.003 4.619 4.664 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.397 2.305 4.232 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.710 5.420 3.075 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -6.875 4.277 2.867 1.00 15.00 H new ATOM 471 N GLN A 200 1.277 2.003 6.886 1.00 15.00 N ATOM 472 CA GLN A 200 2.519 2.576 7.390 1.00 15.00 C ATOM 473 C GLN A 200 3.599 2.567 6.311 1.00 15.00 C ATOM 474 O GLN A 200 3.685 1.637 5.510 1.00 15.00 O ATOM 475 CB GLN A 200 2.984 1.813 8.637 1.00 15.00 C ATOM 476 CG GLN A 200 3.222 0.329 8.408 1.00 15.00 C ATOM 477 CD GLN A 200 3.477 -0.427 9.698 1.00 15.00 C ATOM 478 OE1 GLN A 200 2.549 -0.933 10.327 1.00 15.00 O ATOM 479 NE2 GLN A 200 4.734 -0.511 10.099 1.00 15.00 N ATOM 0 H GLN A 200 1.226 0.986 6.951 1.00 15.00 H new ATOM 0 HA GLN A 200 2.335 3.614 7.668 1.00 15.00 H new ATOM 0 HB2 GLN A 200 3.906 2.265 9.003 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.237 1.933 9.422 1.00 15.00 H new ATOM 0 HG2 GLN A 200 2.356 -0.101 7.905 1.00 15.00 H new ATOM 0 HG3 GLN A 200 4.075 0.200 7.741 1.00 15.00 H new ATOM 0 HE21 GLN A 200 5.475 -0.077 9.548 1.00 15.00 H new ATOM 0 HE22 GLN A 200 4.963 -1.010 10.959 1.00 15.00 H new ATOM 488 N ASP A 201 4.426 3.601 6.312 1.00 15.00 N ATOM 489 CA ASP A 201 5.464 3.772 5.299 1.00 15.00 C ATOM 490 C ASP A 201 6.637 2.822 5.543 1.00 15.00 C ATOM 491 O ASP A 201 7.269 2.854 6.599 1.00 15.00 O ATOM 492 CB ASP A 201 5.951 5.221 5.300 1.00 15.00 C ATOM 493 CG ASP A 201 6.841 5.529 4.119 1.00 15.00 C ATOM 494 OD1 ASP A 201 8.036 5.179 4.161 1.00 15.00 O1- ATOM 495 OD2 ASP A 201 6.350 6.118 3.137 1.00 15.00 O ATOM 0 H ASP A 201 4.400 4.344 7.010 1.00 15.00 H new ATOM 0 HA ASP A 201 5.036 3.533 4.325 1.00 15.00 H new ATOM 0 HB2 ASP A 201 5.091 5.891 5.288 1.00 15.00 H new ATOM 0 HB3 ASP A 201 6.496 5.418 6.223 1.00 15.00 H new ATOM 500 N PRO A 202 6.934 1.971 4.547 1.00 15.00 N ATOM 501 CA PRO A 202 8.019 0.978 4.617 1.00 15.00 C ATOM 502 C PRO A 202 9.398 1.578 4.890 1.00 15.00 C ATOM 503 O PRO A 202 10.326 0.862 5.267 1.00 15.00 O ATOM 504 CB PRO A 202 8.025 0.325 3.233 1.00 15.00 C ATOM 505 CG PRO A 202 6.714 0.657 2.608 1.00 15.00 C ATOM 506 CD PRO A 202 6.194 1.900 3.281 1.00 15.00 C ATOM 0 HA PRO A 202 7.838 0.293 5.445 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.850 0.702 2.629 1.00 15.00 H new ATOM 0 HB3 PRO A 202 8.155 -0.754 3.313 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.830 0.821 1.537 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.011 -0.167 2.730 1.00 15.00 H new ATOM 0 HD2 PRO A 202 6.369 2.785 2.669 1.00 15.00 H new ATOM 0 HD3 PRO A 202 5.119 1.838 3.453 1.00 15.00 H new