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= 0.342 K(o=1.6,f=-3.9!) USER MOD Set 1.2: A 198 THR OG1 : rot 103:sc= 1.21 USER MOD Set 2.1: A 182 THR OG1 : rot -61:sc= -1.11! USER MOD Set 2.2: A 186 GLN : amide:sc= -0.992 K(o=-2.1,f=-1.2) USER MOD Single : A 179 MET CE :methyl -157:sc= -0.162 (180deg=-0.646) USER MOD Single : A 181 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 183 SER OG : rot 180:sc= 0 USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD Single : A 188 TYR OH : rot 180:sc= 0 USER MOD Single : A 192 HIS : no HD1:sc= -0.243 K(o=-0.24,f=-7.7!) USER MOD Single : A 195 GLN : amide:sc= -1.47! K(o=-1.5!,f=-0.2) USER MOD Single : A 196 THR OG1 : rot 144:sc= 1.27 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 43 N LEU A 173 11.187 2.122 -3.428 1.00 15.00 N ATOM 44 CA LEU A 173 9.823 1.626 -3.409 1.00 15.00 C ATOM 45 C LEU A 173 9.855 0.104 -3.477 1.00 15.00 C ATOM 46 O LEU A 173 10.117 -0.463 -4.539 1.00 15.00 O ATOM 47 CB LEU A 173 9.019 2.214 -4.580 1.00 15.00 C ATOM 48 CG LEU A 173 7.491 2.250 -4.408 1.00 15.00 C ATOM 49 CD1 LEU A 173 6.890 0.853 -4.439 1.00 15.00 C ATOM 50 CD2 LEU A 173 7.120 2.959 -3.112 1.00 15.00 C ATOM 0 HA LEU A 173 9.330 1.935 -2.487 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.367 3.232 -4.757 1.00 15.00 H new ATOM 0 HB3 LEU A 173 9.249 1.638 -5.476 1.00 15.00 H new ATOM 0 HG LEU A 173 7.076 2.807 -5.248 1.00 15.00 H new ATOM 0 HD11 LEU A 173 5.809 0.919 -4.314 1.00 15.00 H new ATOM 0 HD12 LEU A 173 7.117 0.380 -5.395 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.313 0.257 -3.630 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.035 2.976 -3.004 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.560 2.428 -2.268 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.499 3.981 -3.135 1.00 15.00 H new ATOM 62 N PRO A 174 9.635 -0.563 -2.330 1.00 15.00 N ATOM 63 CA PRO A 174 9.688 -2.031 -2.223 1.00 15.00 C ATOM 64 C PRO A 174 8.856 -2.725 -3.307 1.00 15.00 C ATOM 65 O PRO A 174 7.748 -2.292 -3.630 1.00 15.00 O ATOM 66 CB PRO A 174 9.129 -2.294 -0.821 1.00 15.00 C ATOM 67 CG PRO A 174 9.449 -1.060 -0.056 1.00 15.00 C ATOM 68 CD PRO A 174 9.319 0.069 -1.036 1.00 15.00 C ATOM 0 HA PRO A 174 10.693 -2.427 -2.367 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.055 -2.476 -0.850 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.589 -3.172 -0.368 1.00 15.00 H new ATOM 0 HG2 PRO A 174 8.765 -0.931 0.783 1.00 15.00 H new ATOM 0 HG3 PRO A 174 10.456 -1.106 0.358 1.00 15.00 H new ATOM 0 HD2 PRO A 174 8.315 0.492 -1.030 1.00 15.00 H new ATOM 0 HD3 PRO A 174 10.009 0.881 -0.807 1.00 15.00 H new ATOM 76 N ALA A 175 9.372 -3.838 -3.816 1.00 15.00 N ATOM 77 CA ALA A 175 8.869 -4.422 -5.056 1.00 15.00 C ATOM 78 C ALA A 175 7.743 -5.423 -4.821 1.00 15.00 C ATOM 79 O ALA A 175 7.296 -6.092 -5.755 1.00 15.00 O ATOM 80 CB ALA A 175 10.011 -5.085 -5.811 1.00 15.00 C ATOM 0 H ALA A 175 10.140 -4.356 -3.389 1.00 15.00 H new ATOM 0 HA ALA A 175 8.450 -3.610 -5.651 1.00 15.00 H new ATOM 0 HB1 ALA A 175 9.632 -5.520 -6.736 1.00 15.00 H new ATOM 0 HB2 ALA A 175 10.773 -4.341 -6.045 1.00 15.00 H new ATOM 0 HB3 ALA A 175 10.448 -5.870 -5.194 1.00 15.00 H new ATOM 86 N GLY A 176 7.282 -5.527 -3.587 1.00 15.00 N ATOM 87 CA GLY A 176 6.118 -6.348 -3.307 1.00 15.00 C ATOM 88 C GLY A 176 4.946 -5.498 -2.880 1.00 15.00 C ATOM 89 O GLY A 176 3.962 -6.006 -2.342 1.00 15.00 O ATOM 0 H GLY A 176 7.688 -5.062 -2.775 1.00 15.00 H new ATOM 0 HA2 GLY A 176 5.851 -6.922 -4.195 1.00 15.00 H new ATOM 0 HA3 GLY A 176 6.356 -7.066 -2.522 1.00 15.00 H new ATOM 93 N TRP A 177 5.054 -4.196 -3.133 1.00 15.00 N ATOM 94 CA TRP A 177 4.108 -3.229 -2.603 1.00 15.00 C ATOM 95 C TRP A 177 3.448 -2.428 -3.724 1.00 15.00 C ATOM 96 O TRP A 177 4.115 -1.919 -4.626 1.00 15.00 O ATOM 97 CB TRP A 177 4.824 -2.296 -1.619 1.00 15.00 C ATOM 98 CG TRP A 177 5.444 -3.021 -0.455 1.00 15.00 C ATOM 99 CD1 TRP A 177 6.455 -3.939 -0.504 1.00 15.00 C ATOM 100 CD2 TRP A 177 5.104 -2.882 0.928 1.00 15.00 C ATOM 101 NE1 TRP A 177 6.760 -4.380 0.756 1.00 15.00 N ATOM 102 CE2 TRP A 177 5.948 -3.749 1.653 1.00 15.00 C ATOM 103 CE3 TRP A 177 4.172 -2.115 1.628 1.00 15.00 C ATOM 104 CZ2 TRP A 177 5.887 -3.864 3.035 1.00 15.00 C ATOM 105 CZ3 TRP A 177 4.113 -2.232 3.003 1.00 15.00 C ATOM 106 CH2 TRP A 177 4.968 -3.101 3.691 1.00 15.00 C ATOM 0 H TRP A 177 5.793 -3.789 -3.706 1.00 15.00 H new ATOM 0 HA TRP A 177 3.319 -3.766 -2.077 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.600 -1.746 -2.150 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.113 -1.561 -1.243 1.00 15.00 H new ATOM 0 HD1 TRP A 177 6.944 -4.270 -1.408 1.00 15.00 H new ATOM 0 HE1 TRP A 177 7.477 -5.068 0.986 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.509 -1.442 1.104 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.544 -4.534 3.571 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.396 -1.644 3.556 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.898 -3.168 4.767 1.00 15.00 H new ATOM 117 N GLU A 178 2.132 -2.326 -3.638 1.00 15.00 N ATOM 118 CA GLU A 178 1.319 -1.626 -4.618 1.00 15.00 C ATOM 119 C GLU A 178 0.976 -0.232 -4.098 1.00 15.00 C ATOM 120 O GLU A 178 0.581 -0.083 -2.942 1.00 15.00 O ATOM 121 CB GLU A 178 0.027 -2.420 -4.852 1.00 15.00 C ATOM 122 CG GLU A 178 -0.787 -1.943 -6.039 1.00 15.00 C ATOM 123 CD GLU A 178 -0.127 -2.295 -7.351 1.00 15.00 C ATOM 124 OE1 GLU A 178 -0.297 -3.442 -7.811 1.00 15.00 O ATOM 125 OE2 GLU A 178 0.584 -1.441 -7.914 1.00 15.00 O1- ATOM 0 H GLU A 178 1.591 -2.733 -2.875 1.00 15.00 H new ATOM 0 HA GLU A 178 1.869 -1.532 -5.554 1.00 15.00 H new ATOM 0 HB2 GLU A 178 0.280 -3.470 -4.997 1.00 15.00 H new ATOM 0 HB3 GLU A 178 -0.590 -2.362 -3.955 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -1.781 -2.389 -6.001 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.920 -0.863 -5.978 1.00 15.00 H new ATOM 132 N MET A 179 1.089 0.778 -4.954 1.00 15.00 N ATOM 133 CA MET A 179 0.771 2.144 -4.547 1.00 15.00 C ATOM 134 C MET A 179 -0.696 2.444 -4.805 1.00 15.00 C ATOM 135 O MET A 179 -1.105 2.622 -5.954 1.00 15.00 O ATOM 136 CB MET A 179 1.600 3.177 -5.316 1.00 15.00 C ATOM 137 CG MET A 179 3.100 3.044 -5.166 1.00 15.00 C ATOM 138 SD MET A 179 3.693 3.537 -3.537 1.00 15.00 S ATOM 139 CE MET A 179 3.326 5.291 -3.560 1.00 15.00 C ATOM 0 H MET A 179 1.394 0.680 -5.922 1.00 15.00 H new ATOM 0 HA MET A 179 1.002 2.215 -3.484 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.349 3.104 -6.374 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.305 4.173 -4.986 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.388 2.009 -5.353 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.591 3.654 -5.925 1.00 15.00 H new ATOM 0 HE1 MET A 179 3.969 5.807 -2.846 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.503 5.687 -4.560 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.282 5.448 -3.288 1.00 15.00 H new ATOM 149 N ALA A 180 -1.490 2.476 -3.751 1.00 15.00 N ATOM 150 CA ALA A 180 -2.868 2.903 -3.874 1.00 15.00 C ATOM 151 C ALA A 180 -3.011 4.329 -3.364 1.00 15.00 C ATOM 152 O ALA A 180 -3.231 4.564 -2.173 1.00 15.00 O ATOM 153 CB ALA A 180 -3.805 1.960 -3.140 1.00 15.00 C ATOM 0 H ALA A 180 -1.206 2.213 -2.807 1.00 15.00 H new ATOM 0 HA ALA A 180 -3.148 2.878 -4.927 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.832 2.308 -3.251 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.714 0.958 -3.559 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.543 1.937 -2.082 1.00 15.00 H new ATOM 159 N LYS A 181 -2.833 5.276 -4.271 1.00 15.00 N ATOM 160 CA LYS A 181 -2.916 6.687 -3.934 1.00 15.00 C ATOM 161 C LYS A 181 -4.301 7.220 -4.292 1.00 15.00 C ATOM 162 O LYS A 181 -4.663 7.282 -5.465 1.00 15.00 O ATOM 163 CB LYS A 181 -1.832 7.482 -4.679 1.00 15.00 C ATOM 164 CG LYS A 181 -0.404 6.991 -4.435 1.00 15.00 C ATOM 165 CD LYS A 181 0.614 7.903 -5.104 1.00 15.00 C ATOM 166 CE LYS A 181 0.368 8.009 -6.602 1.00 15.00 C ATOM 167 NZ LYS A 181 1.337 8.920 -7.268 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.629 5.090 -5.253 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.753 6.805 -2.863 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -2.039 7.440 -5.748 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.898 8.529 -4.382 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.209 6.949 -3.363 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.295 5.977 -4.819 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.566 8.895 -4.655 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.619 7.521 -4.925 1.00 15.00 H new ATOM 0 HE2 LYS A 181 0.436 7.018 -7.051 1.00 15.00 H new ATOM 0 HE3 LYS A 181 -0.646 8.369 -6.777 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 1.131 8.961 -8.287 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 1.255 9.873 -6.859 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 2.303 8.564 -7.124 1.00 15.00 H new ATOM 181 N THR A 182 -5.077 7.586 -3.283 1.00 15.00 N ATOM 182 CA THR A 182 -6.453 8.016 -3.507 1.00 15.00 C ATOM 183 C THR A 182 -6.623 9.514 -3.265 1.00 15.00 C ATOM 184 O THR A 182 -5.972 10.089 -2.386 1.00 15.00 O ATOM 185 CB THR A 182 -7.424 7.240 -2.599 1.00 15.00 C ATOM 186 OG1 THR A 182 -7.054 7.417 -1.229 1.00 15.00 O ATOM 187 CG2 THR A 182 -7.414 5.758 -2.937 1.00 15.00 C ATOM 0 H THR A 182 -4.782 7.595 -2.307 1.00 15.00 H new ATOM 0 HA THR A 182 -6.686 7.805 -4.551 1.00 15.00 H new ATOM 0 HB THR A 182 -8.429 7.629 -2.762 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.150 7.066 -1.086 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.108 5.231 -2.282 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.718 5.619 -3.975 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.409 5.360 -2.797 1.00 15.00 H new ATOM 195 N SER A 183 -7.529 10.128 -4.031 1.00 15.00 N ATOM 196 CA SER A 183 -7.777 11.567 -3.959 1.00 15.00 C ATOM 197 C SER A 183 -8.393 11.952 -2.615 1.00 15.00 C ATOM 198 O SER A 183 -8.441 13.128 -2.250 1.00 15.00 O ATOM 199 CB SER A 183 -8.698 12.001 -5.103 1.00 15.00 C ATOM 200 OG SER A 183 -8.191 11.573 -6.357 1.00 15.00 O ATOM 0 H SER A 183 -8.108 9.642 -4.716 1.00 15.00 H new ATOM 0 HA SER A 183 -6.821 12.081 -4.055 1.00 15.00 H new ATOM 0 HB2 SER A 183 -9.694 11.586 -4.949 1.00 15.00 H new ATOM 0 HB3 SER A 183 -8.800 13.086 -5.100 1.00 15.00 H new ATOM 0 HG SER A 183 -8.798 11.861 -7.071 1.00 15.00 H new ATOM 206 N SER A 184 -8.879 10.949 -1.894 1.00 15.00 N ATOM 207 CA SER A 184 -9.426 11.143 -0.562 1.00 15.00 C ATOM 208 C SER A 184 -8.318 11.542 0.412 1.00 15.00 C ATOM 209 O SER A 184 -8.586 12.014 1.517 1.00 15.00 O ATOM 210 CB SER A 184 -10.127 9.859 -0.092 1.00 15.00 C ATOM 211 OG SER A 184 -10.799 10.050 1.141 1.00 15.00 O ATOM 0 H SER A 184 -8.904 9.982 -2.217 1.00 15.00 H new ATOM 0 HA SER A 184 -10.160 11.948 -0.592 1.00 15.00 H new ATOM 0 HB2 SER A 184 -10.841 9.536 -0.849 1.00 15.00 H new ATOM 0 HB3 SER A 184 -9.392 9.061 0.014 1.00 15.00 H new ATOM 0 HG SER A 184 -11.235 9.214 1.409 1.00 15.00 H new ATOM 217 N GLY A 185 -7.073 11.348 -0.007 1.00 15.00 N ATOM 218 CA GLY A 185 -5.950 11.647 0.849 1.00 15.00 C ATOM 219 C GLY A 185 -5.499 10.421 1.602 1.00 15.00 C ATOM 220 O GLY A 185 -5.104 10.500 2.764 1.00 15.00 O ATOM 0 H GLY A 185 -6.825 10.988 -0.928 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -5.125 12.033 0.250 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -6.226 12.430 1.555 1.00 15.00 H new ATOM 224 N GLN A 186 -5.568 9.277 0.937 1.00 15.00 N ATOM 225 CA GLN A 186 -5.243 8.010 1.572 1.00 15.00 C ATOM 226 C GLN A 186 -4.222 7.242 0.749 1.00 15.00 C ATOM 227 O GLN A 186 -4.458 6.928 -0.420 1.00 15.00 O ATOM 228 CB GLN A 186 -6.509 7.168 1.755 1.00 15.00 C ATOM 229 CG GLN A 186 -7.578 7.848 2.596 1.00 15.00 C ATOM 230 CD GLN A 186 -8.840 7.020 2.744 1.00 15.00 C ATOM 231 OE1 GLN A 186 -9.529 7.103 3.761 1.00 15.00 O ATOM 232 NE2 GLN A 186 -9.159 6.226 1.732 1.00 15.00 N ATOM 0 H GLN A 186 -5.846 9.201 -0.041 1.00 15.00 H new ATOM 0 HA GLN A 186 -4.812 8.219 2.551 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -6.924 6.934 0.775 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -6.240 6.220 2.222 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -7.172 8.060 3.585 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -7.831 8.807 2.144 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -8.561 6.186 0.907 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.003 5.655 1.778 1.00 15.00 H new ATOM 241 N ARG A 187 -3.085 6.955 1.362 1.00 15.00 N ATOM 242 CA ARG A 187 -2.046 6.166 0.725 1.00 15.00 C ATOM 243 C ARG A 187 -1.845 4.851 1.475 1.00 15.00 C ATOM 244 O ARG A 187 -1.222 4.820 2.535 1.00 15.00 O ATOM 245 CB ARG A 187 -0.729 6.952 0.653 1.00 15.00 C ATOM 246 CG ARG A 187 -0.321 7.597 1.972 1.00 15.00 C ATOM 247 CD ARG A 187 0.912 8.473 1.817 1.00 15.00 C ATOM 248 NE ARG A 187 2.155 7.705 1.709 1.00 15.00 N ATOM 249 CZ ARG A 187 3.299 8.216 1.243 1.00 15.00 C ATOM 250 NH1 ARG A 187 3.319 9.437 0.724 1.00 15.00 N1+ ATOM 251 NH2 ARG A 187 4.421 7.505 1.280 1.00 15.00 N ATOM 0 H ARG A 187 -2.858 7.260 2.308 1.00 15.00 H new ATOM 0 HA ARG A 187 -2.362 5.942 -0.294 1.00 15.00 H new ATOM 0 HB2 ARG A 187 0.066 6.281 0.327 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -0.822 7.729 -0.106 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -1.147 8.197 2.354 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -0.124 6.820 2.710 1.00 15.00 H new ATOM 0 HD2 ARG A 187 0.799 9.095 0.929 1.00 15.00 H new ATOM 0 HD3 ARG A 187 0.981 9.146 2.671 1.00 15.00 H new ATOM 0 HE ARG A 187 2.147 6.729 2.005 1.00 15.00 H new ATOM 0 HH11 ARG A 187 2.461 9.987 0.680 1.00 15.00 H new ATOM 0 HH12 ARG A 187 4.192 9.826 0.369 1.00 15.00 H new ATOM 0 HH21 ARG A 187 4.414 6.561 1.666 1.00 15.00 H new ATOM 0 HH22 ARG A 187 5.289 7.903 0.922 1.00 15.00 H new ATOM 265 N TYR A 188 -2.422 3.776 0.957 1.00 15.00 N ATOM 266 CA TYR A 188 -2.253 2.466 1.559 1.00 15.00 C ATOM 267 C TYR A 188 -1.609 1.528 0.554 1.00 15.00 C ATOM 268 O TYR A 188 -1.983 1.509 -0.619 1.00 15.00 O ATOM 269 CB TYR A 188 -3.597 1.911 2.067 1.00 15.00 C ATOM 270 CG TYR A 188 -4.723 1.913 1.048 1.00 15.00 C ATOM 271 CD1 TYR A 188 -4.910 0.839 0.185 1.00 15.00 C ATOM 272 CD2 TYR A 188 -5.606 2.984 0.961 1.00 15.00 C ATOM 273 CE1 TYR A 188 -5.940 0.833 -0.733 1.00 15.00 C ATOM 274 CE2 TYR A 188 -6.637 2.985 0.042 1.00 15.00 C ATOM 275 CZ TYR A 188 -6.798 1.909 -0.803 1.00 15.00 C ATOM 276 OH TYR A 188 -7.829 1.898 -1.710 1.00 15.00 O ATOM 0 H TYR A 188 -3.009 3.787 0.123 1.00 15.00 H new ATOM 0 HA TYR A 188 -1.598 2.554 2.426 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.443 0.889 2.412 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -3.910 2.496 2.932 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -4.238 -0.005 0.234 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -5.483 3.829 1.623 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -6.073 -0.011 -1.394 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -7.313 3.825 -0.014 1.00 15.00 H new ATOM 0 HH TYR A 188 -8.342 2.729 -1.632 1.00 15.00 H new ATOM 286 N PHE A 189 -0.637 0.760 1.004 1.00 15.00 N ATOM 287 CA PHE A 189 0.143 -0.066 0.103 1.00 15.00 C ATOM 288 C PHE A 189 -0.283 -1.523 0.195 1.00 15.00 C ATOM 289 O PHE A 189 -0.506 -2.051 1.283 1.00 15.00 O ATOM 290 CB PHE A 189 1.636 0.078 0.413 1.00 15.00 C ATOM 291 CG PHE A 189 2.146 1.489 0.273 1.00 15.00 C ATOM 292 CD1 PHE A 189 1.566 2.360 -0.635 1.00 15.00 C ATOM 293 CD2 PHE A 189 3.195 1.948 1.057 1.00 15.00 C ATOM 294 CE1 PHE A 189 2.016 3.657 -0.760 1.00 15.00 C ATOM 295 CE2 PHE A 189 3.650 3.247 0.936 1.00 15.00 C ATOM 296 CZ PHE A 189 3.061 4.103 0.027 1.00 15.00 C ATOM 0 H PHE A 189 -0.368 0.690 1.986 1.00 15.00 H new ATOM 0 HA PHE A 189 -0.038 0.274 -0.917 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.823 -0.268 1.430 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.202 -0.572 -0.254 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.750 2.018 -1.254 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.661 1.283 1.769 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.553 4.324 -1.472 1.00 15.00 H new ATOM 0 HE2 PHE A 189 4.467 3.593 1.553 1.00 15.00 H new ATOM 0 HZ PHE A 189 3.416 5.119 -0.069 1.00 15.00 H new ATOM 306 N LEU A 190 -0.378 -2.174 -0.953 1.00 15.00 N ATOM 307 CA LEU A 190 -0.695 -3.591 -1.000 1.00 15.00 C ATOM 308 C LEU A 190 0.567 -4.439 -0.950 1.00 15.00 C ATOM 309 O LEU A 190 1.438 -4.290 -1.794 1.00 15.00 O ATOM 310 CB LEU A 190 -1.425 -3.962 -2.289 1.00 15.00 C ATOM 311 CG LEU A 190 -2.945 -3.894 -2.271 1.00 15.00 C ATOM 312 CD1 LEU A 190 -3.490 -4.874 -3.300 1.00 15.00 C ATOM 313 CD2 LEU A 190 -3.488 -4.216 -0.888 1.00 15.00 C ATOM 0 H LEU A 190 -0.240 -1.742 -1.867 1.00 15.00 H new ATOM 0 HA LEU A 190 -1.328 -3.785 -0.134 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -1.067 -3.305 -3.081 1.00 15.00 H new ATOM 0 HB3 LEU A 190 -1.135 -4.977 -2.561 1.00 15.00 H new ATOM 0 HG LEU A 190 -3.264 -2.882 -2.520 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -4.579 -4.836 -3.298 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -3.120 -4.606 -4.289 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -3.162 -5.883 -3.051 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -4.576 -4.160 -0.902 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -3.180 -5.221 -0.601 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -3.098 -3.497 -0.167 1.00 15.00 H new ATOM 325 N ASN A 191 0.663 -5.359 -0.011 1.00 15.00 N ATOM 326 CA ASN A 191 1.736 -6.319 -0.050 1.00 15.00 C ATOM 327 C ASN A 191 1.240 -7.501 -0.857 1.00 15.00 C ATOM 328 O ASN A 191 0.507 -8.346 -0.336 1.00 15.00 O ATOM 329 CB ASN A 191 2.156 -6.784 1.358 1.00 15.00 C ATOM 330 CG ASN A 191 2.387 -5.646 2.347 1.00 15.00 C ATOM 331 OD1 ASN A 191 1.803 -4.571 2.239 1.00 15.00 O ATOM 332 ND2 ASN A 191 3.225 -5.887 3.342 1.00 15.00 N ATOM 0 H ASN A 191 0.020 -5.458 0.775 1.00 15.00 H new ATOM 0 HA ASN A 191 2.617 -5.861 -0.499 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.386 -7.445 1.755 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.070 -7.372 1.277 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.401 -5.170 4.046 1.00 15.00 H new ATOM 0 HD22 ASN A 191 3.695 -6.790 3.405 1.00 15.00 H new ATOM 339 N HIS A 192 1.590 -7.526 -2.144 1.00 15.00 N ATOM 340 CA HIS A 192 1.088 -8.550 -3.069 1.00 15.00 C ATOM 341 C HIS A 192 1.624 -9.926 -2.703 1.00 15.00 C ATOM 342 O HIS A 192 1.256 -10.933 -3.304 1.00 15.00 O ATOM 343 CB HIS A 192 1.466 -8.235 -4.518 1.00 15.00 C ATOM 344 CG HIS A 192 0.597 -7.213 -5.185 1.00 15.00 C ATOM 345 ND1 HIS A 192 -0.740 -7.416 -5.445 1.00 15.00 N ATOM 346 CD2 HIS A 192 0.889 -5.988 -5.676 1.00 15.00 C ATOM 347 CE1 HIS A 192 -1.231 -6.364 -6.070 1.00 15.00 C ATOM 348 NE2 HIS A 192 -0.265 -5.481 -6.223 1.00 15.00 N ATOM 0 H HIS A 192 2.220 -6.848 -2.573 1.00 15.00 H new ATOM 0 HA HIS A 192 0.002 -8.549 -2.981 1.00 15.00 H new ATOM 0 HB2 HIS A 192 2.498 -7.885 -4.542 1.00 15.00 H new ATOM 0 HB3 HIS A 192 1.428 -9.157 -5.097 1.00 15.00 H new ATOM 0 HD2 HIS A 192 1.851 -5.498 -5.644 1.00 15.00 H new ATOM 0 HE1 HIS A 192 -2.252 -6.246 -6.401 1.00 15.00 H new ATOM 0 HE2 HIS A 192 -0.359 -4.571 -6.673 1.00 15.00 H new ATOM 357 N ILE A 193 2.497 -9.955 -1.715 1.00 15.00 N ATOM 358 CA ILE A 193 3.073 -11.192 -1.234 1.00 15.00 C ATOM 359 C ILE A 193 2.210 -11.779 -0.118 1.00 15.00 C ATOM 360 O ILE A 193 2.017 -12.990 -0.045 1.00 15.00 O ATOM 361 CB ILE A 193 4.512 -10.965 -0.722 1.00 15.00 C ATOM 362 CG1 ILE A 193 4.547 -9.765 0.230 1.00 15.00 C ATOM 363 CG2 ILE A 193 5.463 -10.757 -1.893 1.00 15.00 C ATOM 364 CD1 ILE A 193 5.890 -9.522 0.874 1.00 15.00 C ATOM 0 H ILE A 193 2.825 -9.123 -1.225 1.00 15.00 H new ATOM 0 HA ILE A 193 3.108 -11.896 -2.065 1.00 15.00 H new ATOM 0 HB ILE A 193 4.838 -11.849 -0.174 1.00 15.00 H new ATOM 0 HG12 ILE A 193 4.254 -8.871 -0.320 1.00 15.00 H new ATOM 0 HG13 ILE A 193 3.804 -9.915 1.013 1.00 15.00 H new ATOM 0 HG21 ILE A 193 6.474 -10.598 -1.517 1.00 15.00 H new ATOM 0 HG22 ILE A 193 5.449 -11.638 -2.534 1.00 15.00 H new ATOM 0 HG23 ILE A 193 5.148 -9.885 -2.467 1.00 15.00 H new ATOM 0 HD11 ILE A 193 5.827 -8.655 1.532 1.00 15.00 H new ATOM 0 HD12 ILE A 193 6.179 -10.398 1.455 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.636 -9.337 0.101 1.00 15.00 H new ATOM 376 N ASP A 194 1.666 -10.911 0.730 1.00 15.00 N ATOM 377 CA ASP A 194 0.852 -11.355 1.857 1.00 15.00 C ATOM 378 C ASP A 194 -0.637 -11.219 1.549 1.00 15.00 C ATOM 379 O ASP A 194 -1.472 -11.763 2.264 1.00 15.00 O ATOM 380 CB ASP A 194 1.201 -10.569 3.130 1.00 15.00 C ATOM 381 CG ASP A 194 0.869 -11.340 4.391 1.00 15.00 C ATOM 382 OD1 ASP A 194 1.738 -12.103 4.866 1.00 15.00 O ATOM 383 OD2 ASP A 194 -0.248 -11.183 4.922 1.00 15.00 O1- ATOM 0 H ASP A 194 1.774 -9.899 0.659 1.00 15.00 H new ATOM 0 HA ASP A 194 1.074 -12.409 2.026 1.00 15.00 H new ATOM 0 HB2 ASP A 194 2.264 -10.326 3.124 1.00 15.00 H new ATOM 0 HB3 ASP A 194 0.658 -9.624 3.131 1.00 15.00 H new ATOM 388 N GLN A 195 -0.950 -10.460 0.488 1.00 15.00 N ATOM 389 CA GLN A 195 -2.336 -10.102 0.147 1.00 15.00 C ATOM 390 C GLN A 195 -2.872 -9.173 1.229 1.00 15.00 C ATOM 391 O GLN A 195 -4.077 -8.965 1.378 1.00 15.00 O ATOM 392 CB GLN A 195 -3.211 -11.356 0.023 1.00 15.00 C ATOM 393 CG GLN A 195 -4.383 -11.188 -0.925 1.00 15.00 C ATOM 394 CD GLN A 195 -3.941 -11.037 -2.368 1.00 15.00 C ATOM 395 OE1 GLN A 195 -4.588 -10.356 -3.162 1.00 15.00 O ATOM 396 NE2 GLN A 195 -2.836 -11.677 -2.724 1.00 15.00 N ATOM 0 H GLN A 195 -0.255 -10.079 -0.154 1.00 15.00 H new ATOM 0 HA GLN A 195 -2.358 -9.596 -0.818 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -2.594 -12.187 -0.319 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -3.588 -11.624 1.010 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -5.044 -12.051 -0.838 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -4.962 -10.312 -0.631 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -2.325 -12.233 -2.038 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -2.497 -11.614 -3.684 1.00 15.00 H new ATOM 405 N THR A 196 -1.934 -8.570 1.935 1.00 15.00 N ATOM 406 CA THR A 196 -2.222 -7.751 3.092 1.00 15.00 C ATOM 407 C THR A 196 -2.089 -6.273 2.747 1.00 15.00 C ATOM 408 O THR A 196 -1.188 -5.879 2.012 1.00 15.00 O ATOM 409 CB THR A 196 -1.264 -8.150 4.237 1.00 15.00 C ATOM 410 OG1 THR A 196 -1.858 -9.185 5.026 1.00 15.00 O ATOM 411 CG2 THR A 196 -0.873 -6.984 5.126 1.00 15.00 C ATOM 0 H THR A 196 -0.940 -8.637 1.717 1.00 15.00 H new ATOM 0 HA THR A 196 -3.250 -7.916 3.416 1.00 15.00 H new ATOM 0 HB THR A 196 -0.347 -8.508 3.769 1.00 15.00 H new ATOM 0 HG1 THR A 196 -1.163 -9.809 5.324 1.00 15.00 H new ATOM 0 HG21 THR A 196 -0.200 -7.333 5.909 1.00 15.00 H new ATOM 0 HG22 THR A 196 -0.371 -6.223 4.528 1.00 15.00 H new ATOM 0 HG23 THR A 196 -1.767 -6.557 5.580 1.00 15.00 H new ATOM 419 N THR A 197 -3.010 -5.467 3.252 1.00 15.00 N ATOM 420 CA THR A 197 -2.988 -4.041 2.994 1.00 15.00 C ATOM 421 C THR A 197 -2.372 -3.297 4.175 1.00 15.00 C ATOM 422 O THR A 197 -2.870 -3.372 5.302 1.00 15.00 O ATOM 423 CB THR A 197 -4.406 -3.514 2.728 1.00 15.00 C ATOM 424 OG1 THR A 197 -5.105 -4.435 1.879 1.00 15.00 O ATOM 425 CG2 THR A 197 -4.350 -2.150 2.058 1.00 15.00 C ATOM 0 H THR A 197 -3.781 -5.779 3.843 1.00 15.00 H new ATOM 0 HA THR A 197 -2.379 -3.867 2.107 1.00 15.00 H new ATOM 0 HB THR A 197 -4.929 -3.416 3.679 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.011 -4.101 1.710 1.00 15.00 H new ATOM 0 HG21 THR A 197 -5.363 -1.792 1.877 1.00 15.00 H new ATOM 0 HG22 THR A 197 -3.827 -1.447 2.707 1.00 15.00 H new ATOM 0 HG23 THR A 197 -3.819 -2.232 1.109 1.00 15.00 H new ATOM 433 N THR A 198 -1.293 -2.585 3.908 1.00 15.00 N ATOM 434 CA THR A 198 -0.532 -1.918 4.946 1.00 15.00 C ATOM 435 C THR A 198 -0.690 -0.390 4.857 1.00 15.00 C ATOM 436 O THR A 198 -0.322 0.218 3.848 1.00 15.00 O ATOM 437 CB THR A 198 0.958 -2.292 4.822 1.00 15.00 C ATOM 438 OG1 THR A 198 1.092 -3.715 4.711 1.00 15.00 O ATOM 439 CG2 THR A 198 1.755 -1.807 6.022 1.00 15.00 C ATOM 0 H THR A 198 -0.921 -2.453 2.968 1.00 15.00 H new ATOM 0 HA THR A 198 -0.915 -2.246 5.912 1.00 15.00 H new ATOM 0 HB THR A 198 1.351 -1.806 3.929 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.269 -3.955 3.777 1.00 15.00 H new ATOM 0 HG21 THR A 198 2.801 -2.088 5.901 1.00 15.00 H new ATOM 0 HG22 THR A 198 1.677 -0.722 6.097 1.00 15.00 H new ATOM 0 HG23 THR A 198 1.359 -2.263 6.930 1.00 15.00 H new ATOM 447 N TRP A 199 -1.262 0.225 5.898 1.00 15.00 N ATOM 448 CA TRP A 199 -1.367 1.683 5.971 1.00 15.00 C ATOM 449 C TRP A 199 -0.030 2.311 6.376 1.00 15.00 C ATOM 450 O TRP A 199 0.129 3.533 6.356 1.00 15.00 O ATOM 451 CB TRP A 199 -2.437 2.103 6.985 1.00 15.00 C ATOM 452 CG TRP A 199 -3.850 2.033 6.482 1.00 15.00 C ATOM 453 CD1 TRP A 199 -4.760 1.036 6.700 1.00 15.00 C ATOM 454 CD2 TRP A 199 -4.523 3.019 5.688 1.00 15.00 C ATOM 455 NE1 TRP A 199 -5.954 1.351 6.103 1.00 15.00 N ATOM 456 CE2 TRP A 199 -5.833 2.556 5.471 1.00 15.00 C ATOM 457 CE3 TRP A 199 -4.145 4.249 5.139 1.00 15.00 C ATOM 458 CZ2 TRP A 199 -6.768 3.276 4.733 1.00 15.00 C ATOM 459 CZ3 TRP A 199 -5.074 4.963 4.405 1.00 15.00 C ATOM 460 CH2 TRP A 199 -6.372 4.474 4.209 1.00 15.00 C ATOM 0 H TRP A 199 -1.658 -0.265 6.700 1.00 15.00 H new ATOM 0 HA TRP A 199 -1.646 2.037 4.979 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -2.349 1.468 7.867 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -2.231 3.124 7.305 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -4.567 0.133 7.260 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -6.797 0.777 6.127 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -3.146 4.634 5.286 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -7.769 2.902 4.580 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -4.794 5.914 3.976 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.075 5.056 3.631 1.00 15.00 H new ATOM 471 N GLN A 200 0.916 1.468 6.758 1.00 15.00 N ATOM 472 CA GLN A 200 2.210 1.927 7.238 1.00 15.00 C ATOM 473 C GLN A 200 3.237 1.908 6.112 1.00 15.00 C ATOM 474 O GLN A 200 3.407 0.894 5.439 1.00 15.00 O ATOM 475 CB GLN A 200 2.677 1.032 8.390 1.00 15.00 C ATOM 476 CG GLN A 200 4.001 1.458 9.004 1.00 15.00 C ATOM 477 CD GLN A 200 4.420 0.569 10.159 1.00 15.00 C ATOM 478 OE1 GLN A 200 4.054 0.817 11.306 1.00 15.00 O ATOM 479 NE2 GLN A 200 5.199 -0.461 9.870 1.00 15.00 N ATOM 0 H GLN A 200 0.810 0.454 6.745 1.00 15.00 H new ATOM 0 HA GLN A 200 2.110 2.952 7.594 1.00 15.00 H new ATOM 0 HB2 GLN A 200 1.912 1.028 9.167 1.00 15.00 H new ATOM 0 HB3 GLN A 200 2.769 0.008 8.027 1.00 15.00 H new ATOM 0 HG2 GLN A 200 4.775 1.441 8.237 1.00 15.00 H new ATOM 0 HG3 GLN A 200 3.921 2.488 9.353 1.00 15.00 H new ATOM 0 HE21 GLN A 200 5.481 -0.632 8.905 1.00 15.00 H new ATOM 0 HE22 GLN A 200 5.518 -1.083 10.613 1.00 15.00 H new ATOM 488 N ASP A 201 3.921 3.027 5.917 1.00 15.00 N ATOM 489 CA ASP A 201 4.961 3.112 4.902 1.00 15.00 C ATOM 490 C ASP A 201 6.168 2.285 5.336 1.00 15.00 C ATOM 491 O ASP A 201 6.771 2.552 6.379 1.00 15.00 O ATOM 492 CB ASP A 201 5.379 4.564 4.671 1.00 15.00 C ATOM 493 CG ASP A 201 6.203 4.736 3.409 1.00 15.00 C ATOM 494 OD1 ASP A 201 7.367 4.280 3.378 1.00 15.00 O ATOM 495 OD2 ASP A 201 5.685 5.337 2.441 1.00 15.00 O1- ATOM 0 H ASP A 201 3.775 3.886 6.447 1.00 15.00 H new ATOM 0 HA ASP A 201 4.566 2.718 3.966 1.00 15.00 H new ATOM 0 HB2 ASP A 201 4.489 5.190 4.608 1.00 15.00 H new ATOM 0 HB3 ASP A 201 5.955 4.914 5.528 1.00 15.00 H new ATOM 500 N PRO A 202 6.543 1.283 4.528 1.00 15.00 N ATOM 501 CA PRO A 202 7.593 0.317 4.882 1.00 15.00 C ATOM 502 C PRO A 202 8.975 0.947 4.997 1.00 15.00 C ATOM 503 O PRO A 202 9.906 0.338 5.517 1.00 15.00 O ATOM 504 CB PRO A 202 7.565 -0.686 3.726 1.00 15.00 C ATOM 505 CG PRO A 202 6.963 0.061 2.587 1.00 15.00 C ATOM 506 CD PRO A 202 5.974 1.013 3.197 1.00 15.00 C ATOM 0 HA PRO A 202 7.407 -0.125 5.861 1.00 15.00 H new ATOM 0 HB2 PRO A 202 8.568 -1.037 3.483 1.00 15.00 H new ATOM 0 HB3 PRO A 202 6.972 -1.565 3.980 1.00 15.00 H new ATOM 0 HG2 PRO A 202 7.727 0.598 2.025 1.00 15.00 H new ATOM 0 HG3 PRO A 202 6.473 -0.618 1.890 1.00 15.00 H new ATOM 0 HD2 PRO A 202 5.877 1.925 2.608 1.00 15.00 H new ATOM 0 HD3 PRO A 202 4.980 0.571 3.266 1.00 15.00 H new