USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 207 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 107 CYS SG : rot -167:sc= -0.796 USER MOD Set 1.2: A 109 HIS : no HE2:sc= 0.651 K(o=-3.2,f=-8.9!) USER MOD Set 1.3: A 110 CYS SG : rot -99:sc= -0.289 USER MOD Set 1.4: A 123 HIS : no HE2:sc= -2.73 K(o=-3.2,f=-5.4) USER MOD Set 1.5: A 127 HIS : no HE2:sc= -0.036 K(o=-3.2,f=-5.9) USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD Single : A 117 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 124 GLN :FLIP amide:sc= -0.514 F(o=-1.6,f=-0.51) USER MOD Single : A 128 THR OG1 : rot -57:sc= 0.531 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.525 -8.945 -1.714 1.00 0.00 N ATOM 105 CA LYS A 103 10.838 -7.706 -1.012 1.00 0.00 C ATOM 106 C LYS A 103 9.778 -7.393 0.038 1.00 0.00 C ATOM 107 O LYS A 103 8.663 -7.913 0.004 1.00 0.00 O ATOM 108 CB LYS A 103 10.946 -6.547 -2.006 1.00 0.00 C ATOM 109 CG LYS A 103 12.347 -6.344 -2.554 1.00 0.00 C ATOM 110 CD LYS A 103 12.578 -7.163 -3.813 1.00 0.00 C ATOM 111 CE LYS A 103 13.098 -8.554 -3.486 1.00 0.00 C ATOM 112 NZ LYS A 103 12.707 -9.551 -4.521 1.00 0.00 N ATOM 0 HA LYS A 103 11.796 -7.835 -0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 103 10.263 -6.727 -2.836 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.620 -5.629 -1.517 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.504 -5.288 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 103 13.079 -6.625 -1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 103 11.646 -7.244 -4.372 1.00 0.00 H new ATOM 0 HD3 LYS A 103 13.292 -6.649 -4.457 1.00 0.00 H new ATOM 0 HE2 LYS A 103 14.184 -8.525 -3.402 1.00 0.00 H new ATOM 0 HE3 LYS A 103 12.712 -8.867 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 13.081 -10.486 -4.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 11.670 -9.598 -4.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 13.097 -9.266 -5.442 1.00 0.00 H new ATOM 126 N PRO A 104 10.130 -6.520 0.994 1.00 0.00 N ATOM 127 CA PRO A 104 9.222 -6.116 2.071 1.00 0.00 C ATOM 128 C PRO A 104 8.074 -5.249 1.566 1.00 0.00 C ATOM 129 O PRO A 104 7.159 -4.913 2.319 1.00 0.00 O ATOM 130 CB PRO A 104 10.123 -5.314 3.013 1.00 0.00 C ATOM 131 CG PRO A 104 11.222 -4.806 2.145 1.00 0.00 C ATOM 132 CD PRO A 104 11.443 -5.861 1.096 1.00 0.00 C ATOM 0 HA PRO A 104 8.744 -6.974 2.544 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.577 -4.495 3.481 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.511 -5.939 3.817 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.951 -3.854 1.689 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.130 -4.635 2.724 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.749 -5.425 0.145 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.223 -6.563 1.390 1.00 0.00 H new ATOM 140 N PHE A 105 8.127 -4.890 0.288 1.00 0.00 N ATOM 141 CA PHE A 105 7.091 -4.061 -0.317 1.00 0.00 C ATOM 142 C PHE A 105 6.904 -4.413 -1.790 1.00 0.00 C ATOM 143 O PHE A 105 7.728 -4.059 -2.632 1.00 0.00 O ATOM 144 CB PHE A 105 7.446 -2.580 -0.176 1.00 0.00 C ATOM 145 CG PHE A 105 7.912 -2.203 1.201 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.997 -1.905 2.198 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.263 -2.148 1.499 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.422 -1.557 3.466 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.695 -1.802 2.766 1.00 0.00 C ATOM 150 CZ PHE A 105 8.773 -1.507 3.751 1.00 0.00 C ATOM 0 H PHE A 105 8.876 -5.160 -0.349 1.00 0.00 H new ATOM 0 HA PHE A 105 6.155 -4.254 0.206 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.226 -2.332 -0.895 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.573 -1.980 -0.432 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.940 -1.945 1.982 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.988 -2.378 0.732 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.699 -1.324 4.234 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.752 -1.762 2.985 1.00 0.00 H new ATOM 0 HZ PHE A 105 9.107 -1.238 4.742 1.00 0.00 H new ATOM 160 N GLU A 106 5.815 -5.114 -2.092 1.00 0.00 N ATOM 161 CA GLU A 106 5.521 -5.515 -3.463 1.00 0.00 C ATOM 162 C GLU A 106 4.159 -4.987 -3.904 1.00 0.00 C ATOM 163 O GLU A 106 3.229 -4.890 -3.103 1.00 0.00 O ATOM 164 CB GLU A 106 5.555 -7.040 -3.589 1.00 0.00 C ATOM 165 CG GLU A 106 5.725 -7.528 -5.018 1.00 0.00 C ATOM 166 CD GLU A 106 6.050 -9.007 -5.095 1.00 0.00 C ATOM 167 OE1 GLU A 106 6.674 -9.526 -4.146 1.00 0.00 O ATOM 168 OE2 GLU A 106 5.681 -9.645 -6.103 1.00 0.00 O ATOM 0 H GLU A 106 5.123 -5.416 -1.406 1.00 0.00 H new ATOM 0 HA GLU A 106 6.284 -5.086 -4.112 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.372 -7.428 -2.981 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.631 -7.451 -3.181 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.810 -7.332 -5.576 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.520 -6.960 -5.500 1.00 0.00 H new ATOM 175 N CYS A 107 4.050 -4.647 -5.184 1.00 0.00 N ATOM 176 CA CYS A 107 2.804 -4.127 -5.733 1.00 0.00 C ATOM 177 C CYS A 107 1.936 -5.259 -6.278 1.00 0.00 C ATOM 178 O CYS A 107 1.901 -5.505 -7.484 1.00 0.00 O ATOM 179 CB CYS A 107 3.094 -3.114 -6.842 1.00 0.00 C ATOM 180 SG CYS A 107 1.622 -2.218 -7.435 1.00 0.00 S ATOM 0 H CYS A 107 4.810 -4.722 -5.860 1.00 0.00 H new ATOM 0 HA CYS A 107 2.261 -3.630 -4.929 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.824 -2.391 -6.477 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.553 -3.634 -7.683 1.00 0.00 H new ATOM 0 HG CYS A 107 1.911 -1.590 -8.536 1.00 0.00 H new ATOM 185 N THR A 108 1.236 -5.945 -5.380 1.00 0.00 N ATOM 186 CA THR A 108 0.369 -7.050 -5.768 1.00 0.00 C ATOM 187 C THR A 108 -0.314 -6.770 -7.102 1.00 0.00 C ATOM 188 O THR A 108 -0.445 -7.660 -7.943 1.00 0.00 O ATOM 189 CB THR A 108 -0.707 -7.323 -4.701 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.521 -8.432 -5.097 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.582 -6.096 -4.488 1.00 0.00 C ATOM 0 H THR A 108 1.253 -5.754 -4.378 1.00 0.00 H new ATOM 0 HA THR A 108 1.004 -7.930 -5.865 1.00 0.00 H new ATOM 0 HB THR A 108 -0.204 -7.559 -3.763 1.00 0.00 H new ATOM 0 HG1 THR A 108 -2.201 -8.599 -4.412 1.00 0.00 H new ATOM 0 HG21 THR A 108 -2.335 -6.313 -3.730 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.964 -5.261 -4.157 1.00 0.00 H new ATOM 0 HG23 THR A 108 -2.075 -5.834 -5.424 1.00 0.00 H new ATOM 199 N HIS A 109 -0.748 -5.528 -7.290 1.00 0.00 N ATOM 200 CA HIS A 109 -1.417 -5.130 -8.524 1.00 0.00 C ATOM 201 C HIS A 109 -0.717 -5.731 -9.739 1.00 0.00 C ATOM 202 O HIS A 109 -1.291 -6.550 -10.458 1.00 0.00 O ATOM 203 CB HIS A 109 -1.452 -3.606 -8.642 1.00 0.00 C ATOM 204 CG HIS A 109 -2.176 -2.935 -7.516 1.00 0.00 C ATOM 205 ND1 HIS A 109 -1.531 -2.233 -6.519 1.00 0.00 N ATOM 206 CD2 HIS A 109 -3.497 -2.860 -7.232 1.00 0.00 C ATOM 207 CE1 HIS A 109 -2.425 -1.756 -5.671 1.00 0.00 C ATOM 208 NE2 HIS A 109 -3.626 -2.122 -6.081 1.00 0.00 N ATOM 0 H HIS A 109 -0.649 -4.780 -6.604 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.439 -5.507 -8.492 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.430 -3.229 -8.682 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.929 -3.333 -9.583 1.00 0.00 H new ATOM 0 HD1 HIS A 109 -0.522 -2.103 -6.448 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -4.301 -3.299 -7.804 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -2.210 -1.167 -4.792 1.00 0.00 H new ATOM 216 N CYS A 110 0.526 -5.317 -9.964 1.00 0.00 N ATOM 217 CA CYS A 110 1.304 -5.812 -11.093 1.00 0.00 C ATOM 218 C CYS A 110 2.429 -6.728 -10.618 1.00 0.00 C ATOM 219 O CYS A 110 2.671 -7.785 -11.200 1.00 0.00 O ATOM 220 CB CYS A 110 1.886 -4.643 -11.890 1.00 0.00 C ATOM 221 SG CYS A 110 2.964 -3.543 -10.918 1.00 0.00 S ATOM 0 H CYS A 110 1.016 -4.640 -9.379 1.00 0.00 H new ATOM 0 HA CYS A 110 0.638 -6.386 -11.737 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.454 -5.039 -12.732 1.00 0.00 H new ATOM 0 HB3 CYS A 110 1.066 -4.057 -12.305 1.00 0.00 H new ATOM 0 HG CYS A 110 2.291 -2.495 -10.544 1.00 0.00 H new ATOM 226 N GLY A 111 3.114 -6.313 -9.556 1.00 0.00 N ATOM 227 CA GLY A 111 4.204 -7.107 -9.021 1.00 0.00 C ATOM 228 C GLY A 111 5.473 -6.298 -8.834 1.00 0.00 C ATOM 229 O GLY A 111 6.551 -6.857 -8.636 1.00 0.00 O ATOM 0 H GLY A 111 2.933 -5.442 -9.057 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.904 -7.533 -8.064 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.405 -7.942 -9.692 1.00 0.00 H new ATOM 233 N LYS A 112 5.345 -4.977 -8.899 1.00 0.00 N ATOM 234 CA LYS A 112 6.489 -4.089 -8.736 1.00 0.00 C ATOM 235 C LYS A 112 6.996 -4.112 -7.297 1.00 0.00 C ATOM 236 O LYS A 112 6.290 -3.705 -6.374 1.00 0.00 O ATOM 237 CB LYS A 112 6.112 -2.659 -9.131 1.00 0.00 C ATOM 238 CG LYS A 112 7.307 -1.790 -9.483 1.00 0.00 C ATOM 239 CD LYS A 112 7.674 -1.914 -10.952 1.00 0.00 C ATOM 240 CE LYS A 112 8.576 -0.774 -11.399 1.00 0.00 C ATOM 241 NZ LYS A 112 8.965 -0.903 -12.830 1.00 0.00 N ATOM 0 H LYS A 112 4.460 -4.498 -9.064 1.00 0.00 H new ATOM 0 HA LYS A 112 7.286 -4.442 -9.390 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.435 -2.693 -9.984 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.566 -2.196 -8.309 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.082 -0.749 -9.250 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.160 -2.077 -8.869 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.177 -2.866 -11.123 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.766 -1.920 -11.556 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.064 0.176 -11.246 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.472 -0.756 -10.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 9.579 -0.107 -13.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.476 -1.797 -12.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.111 -0.895 -13.424 1.00 0.00 H new ATOM 255 N SER A 113 8.223 -4.590 -7.114 1.00 0.00 N ATOM 256 CA SER A 113 8.822 -4.668 -5.787 1.00 0.00 C ATOM 257 C SER A 113 9.604 -3.397 -5.468 1.00 0.00 C ATOM 258 O SER A 113 9.949 -2.625 -6.364 1.00 0.00 O ATOM 259 CB SER A 113 9.744 -5.885 -5.691 1.00 0.00 C ATOM 260 OG SER A 113 10.855 -5.752 -6.561 1.00 0.00 O ATOM 0 H SER A 113 8.821 -4.929 -7.868 1.00 0.00 H new ATOM 0 HA SER A 113 8.018 -4.772 -5.058 1.00 0.00 H new ATOM 0 HB2 SER A 113 10.093 -6.001 -4.665 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.187 -6.788 -5.942 1.00 0.00 H new ATOM 0 HG SER A 113 11.430 -6.541 -6.480 1.00 0.00 H new ATOM 266 N PHE A 114 9.880 -3.186 -4.186 1.00 0.00 N ATOM 267 CA PHE A 114 10.621 -2.009 -3.747 1.00 0.00 C ATOM 268 C PHE A 114 11.398 -2.301 -2.467 1.00 0.00 C ATOM 269 O PHE A 114 11.212 -3.343 -1.839 1.00 0.00 O ATOM 270 CB PHE A 114 9.666 -0.835 -3.520 1.00 0.00 C ATOM 271 CG PHE A 114 8.971 -0.377 -4.770 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.827 -1.019 -5.217 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.460 0.695 -5.499 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.186 -0.601 -6.368 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.823 1.118 -6.650 1.00 0.00 C ATOM 276 CZ PHE A 114 7.684 0.470 -7.084 1.00 0.00 C ATOM 0 H PHE A 114 9.602 -3.815 -3.432 1.00 0.00 H new ATOM 0 HA PHE A 114 11.332 -1.745 -4.530 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.917 -1.124 -2.783 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.224 0.000 -3.097 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.432 -1.855 -4.660 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.350 1.206 -5.163 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.297 -1.111 -6.707 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.216 1.954 -7.209 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.183 0.800 -7.982 1.00 0.00 H new ATOM 286 N ARG A 115 12.271 -1.373 -2.087 1.00 0.00 N ATOM 287 CA ARG A 115 13.079 -1.531 -0.884 1.00 0.00 C ATOM 288 C ARG A 115 12.341 -0.997 0.340 1.00 0.00 C ATOM 289 O ARG A 115 12.350 -1.618 1.403 1.00 0.00 O ATOM 290 CB ARG A 115 14.416 -0.807 -1.043 1.00 0.00 C ATOM 291 CG ARG A 115 15.486 -1.282 -0.073 1.00 0.00 C ATOM 292 CD ARG A 115 16.295 -2.431 -0.656 1.00 0.00 C ATOM 293 NE ARG A 115 17.132 -1.999 -1.772 1.00 0.00 N ATOM 294 CZ ARG A 115 18.134 -2.722 -2.262 1.00 0.00 C ATOM 295 NH1 ARG A 115 18.421 -3.904 -1.736 1.00 0.00 N ATOM 296 NH2 ARG A 115 18.850 -2.261 -3.279 1.00 0.00 N ATOM 0 H ARG A 115 12.436 -0.504 -2.595 1.00 0.00 H new ATOM 0 HA ARG A 115 13.266 -2.595 -0.739 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.775 -0.945 -2.063 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.259 0.262 -0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 115 16.151 -0.454 0.171 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.019 -1.600 0.859 1.00 0.00 H new ATOM 0 HD2 ARG A 115 16.923 -2.864 0.122 1.00 0.00 H new ATOM 0 HD3 ARG A 115 15.619 -3.217 -0.993 1.00 0.00 H new ATOM 0 HE ARG A 115 16.937 -1.093 -2.199 1.00 0.00 H new ATOM 0 HH11 ARG A 115 17.873 -4.261 -0.953 1.00 0.00 H new ATOM 0 HH12 ARG A 115 19.190 -4.457 -2.114 1.00 0.00 H new ATOM 0 HH21 ARG A 115 18.632 -1.351 -3.685 1.00 0.00 H new ATOM 0 HH22 ARG A 115 19.619 -2.816 -3.655 1.00 0.00 H new ATOM 310 N ALA A 116 11.704 0.159 0.183 1.00 0.00 N ATOM 311 CA ALA A 116 10.960 0.776 1.274 1.00 0.00 C ATOM 312 C ALA A 116 9.501 0.994 0.889 1.00 0.00 C ATOM 313 O ALA A 116 9.174 1.149 -0.288 1.00 0.00 O ATOM 314 CB ALA A 116 11.606 2.095 1.673 1.00 0.00 C ATOM 0 H ALA A 116 11.688 0.687 -0.690 1.00 0.00 H new ATOM 0 HA ALA A 116 10.985 0.099 2.128 1.00 0.00 H new ATOM 0 HB1 ALA A 116 11.040 2.545 2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.631 1.915 1.998 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.610 2.771 0.818 1.00 0.00 H new ATOM 320 N LYS A 117 8.625 1.005 1.889 1.00 0.00 N ATOM 321 CA LYS A 117 7.200 1.205 1.656 1.00 0.00 C ATOM 322 C LYS A 117 6.960 2.409 0.751 1.00 0.00 C ATOM 323 O LYS A 117 6.500 2.265 -0.381 1.00 0.00 O ATOM 324 CB LYS A 117 6.467 1.400 2.985 1.00 0.00 C ATOM 325 CG LYS A 117 4.971 1.154 2.897 1.00 0.00 C ATOM 326 CD LYS A 117 4.406 0.670 4.222 1.00 0.00 C ATOM 327 CE LYS A 117 4.051 1.833 5.135 1.00 0.00 C ATOM 328 NZ LYS A 117 2.980 1.470 6.104 1.00 0.00 N ATOM 0 H LYS A 117 8.878 0.878 2.869 1.00 0.00 H new ATOM 0 HA LYS A 117 6.811 0.316 1.160 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.894 0.727 3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.639 2.416 3.339 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.467 2.074 2.600 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.768 0.415 2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 117 3.518 0.064 4.041 1.00 0.00 H new ATOM 0 HD3 LYS A 117 5.135 0.027 4.716 1.00 0.00 H new ATOM 0 HE2 LYS A 117 4.940 2.152 5.679 1.00 0.00 H new ATOM 0 HE3 LYS A 117 3.724 2.681 4.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 2.766 2.289 6.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 2.123 1.190 5.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 3.301 0.678 6.696 1.00 0.00 H new ATOM 342 N GLY A 118 7.276 3.597 1.257 1.00 0.00 N ATOM 343 CA GLY A 118 7.089 4.809 0.480 1.00 0.00 C ATOM 344 C GLY A 118 7.334 4.591 -1.000 1.00 0.00 C ATOM 345 O GLY A 118 6.412 4.684 -1.809 1.00 0.00 O ATOM 0 H GLY A 118 7.658 3.742 2.191 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.074 5.178 0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.765 5.581 0.848 1.00 0.00 H new ATOM 349 N ASN A 119 8.582 4.302 -1.356 1.00 0.00 N ATOM 350 CA ASN A 119 8.946 4.074 -2.750 1.00 0.00 C ATOM 351 C ASN A 119 7.831 3.340 -3.490 1.00 0.00 C ATOM 352 O ASN A 119 7.412 3.754 -4.571 1.00 0.00 O ATOM 353 CB ASN A 119 10.244 3.269 -2.834 1.00 0.00 C ATOM 354 CG ASN A 119 11.044 3.591 -4.082 1.00 0.00 C ATOM 355 OD1 ASN A 119 10.496 4.055 -5.081 1.00 0.00 O ATOM 356 ND2 ASN A 119 12.348 3.345 -4.028 1.00 0.00 N ATOM 0 H ASN A 119 9.358 4.220 -0.699 1.00 0.00 H new ATOM 0 HA ASN A 119 9.096 5.044 -3.224 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.852 3.473 -1.953 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.010 2.205 -2.820 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.938 3.541 -4.837 1.00 0.00 H new ATOM 0 HD22 ASN A 119 12.760 2.960 -3.178 1.00 0.00 H new ATOM 363 N LEU A 120 7.355 2.250 -2.899 1.00 0.00 N ATOM 364 CA LEU A 120 6.287 1.458 -3.502 1.00 0.00 C ATOM 365 C LEU A 120 4.969 2.225 -3.492 1.00 0.00 C ATOM 366 O LEU A 120 4.310 2.360 -4.523 1.00 0.00 O ATOM 367 CB LEU A 120 6.125 0.133 -2.755 1.00 0.00 C ATOM 368 CG LEU A 120 4.840 -0.645 -3.040 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.725 -0.961 -4.523 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.796 -1.923 -2.215 1.00 0.00 C ATOM 0 H LEU A 120 7.691 1.894 -2.004 1.00 0.00 H new ATOM 0 HA LEU A 120 6.559 1.254 -4.537 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.974 -0.505 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.175 0.334 -1.685 1.00 0.00 H new ATOM 0 HG LEU A 120 3.991 -0.023 -2.755 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.804 -1.515 -4.707 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.709 -0.032 -5.093 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.579 -1.563 -4.834 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.875 -2.464 -2.431 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.652 -2.549 -2.468 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.830 -1.673 -1.155 1.00 0.00 H new ATOM 382 N VAL A 121 4.591 2.728 -2.322 1.00 0.00 N ATOM 383 CA VAL A 121 3.353 3.485 -2.178 1.00 0.00 C ATOM 384 C VAL A 121 3.176 4.471 -3.327 1.00 0.00 C ATOM 385 O VAL A 121 2.089 4.596 -3.892 1.00 0.00 O ATOM 386 CB VAL A 121 3.317 4.255 -0.845 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.055 5.099 -0.750 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.413 3.291 0.329 1.00 0.00 C ATOM 0 H VAL A 121 5.125 2.625 -1.459 1.00 0.00 H new ATOM 0 HA VAL A 121 2.537 2.763 -2.193 1.00 0.00 H new ATOM 0 HB VAL A 121 4.177 4.924 -0.808 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.047 5.636 0.199 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.033 5.814 -1.572 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.180 4.452 -0.808 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.386 3.852 1.263 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.574 2.596 0.299 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.348 2.734 0.267 1.00 0.00 H new ATOM 398 N THR A 122 4.253 5.172 -3.670 1.00 0.00 N ATOM 399 CA THR A 122 4.217 6.148 -4.751 1.00 0.00 C ATOM 400 C THR A 122 3.959 5.473 -6.094 1.00 0.00 C ATOM 401 O THR A 122 3.308 6.042 -6.971 1.00 0.00 O ATOM 402 CB THR A 122 5.534 6.943 -4.834 1.00 0.00 C ATOM 403 OG1 THR A 122 5.567 7.945 -3.812 1.00 0.00 O ATOM 404 CG2 THR A 122 5.686 7.598 -6.199 1.00 0.00 C ATOM 0 H THR A 122 5.161 5.081 -3.214 1.00 0.00 H new ATOM 0 HA THR A 122 3.400 6.834 -4.530 1.00 0.00 H new ATOM 0 HB THR A 122 6.361 6.249 -4.688 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.408 8.445 -3.871 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.623 8.154 -6.234 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.691 6.830 -6.973 1.00 0.00 H new ATOM 0 HG23 THR A 122 4.853 8.280 -6.370 1.00 0.00 H new ATOM 412 N HIS A 123 4.472 4.257 -6.248 1.00 0.00 N ATOM 413 CA HIS A 123 4.295 3.503 -7.484 1.00 0.00 C ATOM 414 C HIS A 123 2.832 3.117 -7.680 1.00 0.00 C ATOM 415 O HIS A 123 2.274 3.296 -8.762 1.00 0.00 O ATOM 416 CB HIS A 123 5.169 2.248 -7.470 1.00 0.00 C ATOM 417 CG HIS A 123 4.688 1.174 -8.397 1.00 0.00 C ATOM 418 ND1 HIS A 123 5.083 1.084 -9.714 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.840 0.140 -8.188 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.498 0.041 -10.277 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.739 -0.549 -9.372 1.00 0.00 N ATOM 0 H HIS A 123 5.014 3.772 -5.532 1.00 0.00 H new ATOM 0 HA HIS A 123 4.599 4.139 -8.316 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.188 2.522 -7.742 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.205 1.852 -6.455 1.00 0.00 H new ATOM 0 HD1 HIS A 123 5.726 1.723 -10.182 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.337 -0.099 -7.263 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.620 -0.275 -11.303 1.00 0.00 H new ATOM 429 N GLN A 124 2.219 2.587 -6.627 1.00 0.00 N ATOM 430 CA GLN A 124 0.821 2.175 -6.685 1.00 0.00 C ATOM 431 C GLN A 124 -0.054 3.295 -7.236 1.00 0.00 C ATOM 432 O GLN A 124 -1.045 3.042 -7.922 1.00 0.00 O ATOM 433 CB GLN A 124 0.330 1.764 -5.296 1.00 0.00 C ATOM 434 CG GLN A 124 1.376 1.028 -4.474 1.00 0.00 C ATOM 435 CD GLN A 124 0.762 0.103 -3.442 1.00 0.00 C ATOM 436 OE1 GLN A 124 1.531 -0.884 -2.999 1.00 0.00 O flip ATOM 437 NE2 GLN A 124 -0.392 0.274 -3.047 1.00 0.00 N flip ATOM 0 H GLN A 124 2.668 2.433 -5.724 1.00 0.00 H new ATOM 0 HA GLN A 124 0.748 1.319 -7.356 1.00 0.00 H new ATOM 0 HB2 GLN A 124 0.014 2.655 -4.753 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.549 1.128 -5.404 1.00 0.00 H new ATOM 0 HG2 GLN A 124 2.015 0.449 -5.141 1.00 0.00 H new ATOM 0 HG3 GLN A 124 2.015 1.754 -3.971 1.00 0.00 H new ATOM 0 HE21 GLN A 124 -0.948 1.046 -3.415 1.00 0.00 H new ATOM 0 HE22 GLN A 124 -0.792 -0.357 -2.352 1.00 0.00 H new ATOM 446 N ARG A 125 0.317 4.534 -6.932 1.00 0.00 N ATOM 447 CA ARG A 125 -0.435 5.694 -7.396 1.00 0.00 C ATOM 448 C ARG A 125 -0.652 5.633 -8.905 1.00 0.00 C ATOM 449 O ARG A 125 -1.528 6.311 -9.444 1.00 0.00 O ATOM 450 CB ARG A 125 0.297 6.985 -7.027 1.00 0.00 C ATOM 451 CG ARG A 125 0.541 7.142 -5.535 1.00 0.00 C ATOM 452 CD ARG A 125 1.204 8.473 -5.215 1.00 0.00 C ATOM 453 NE ARG A 125 0.413 9.606 -5.687 1.00 0.00 N ATOM 454 CZ ARG A 125 0.608 10.856 -5.284 1.00 0.00 C ATOM 455 NH1 ARG A 125 1.562 11.133 -4.406 1.00 0.00 N ATOM 456 NH2 ARG A 125 -0.154 11.834 -5.759 1.00 0.00 N ATOM 0 H ARG A 125 1.135 4.761 -6.366 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.408 5.684 -6.905 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.254 7.011 -7.548 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.283 7.836 -7.383 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.406 7.069 -5.001 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.171 6.326 -5.181 1.00 0.00 H new ATOM 0 HD2 ARG A 125 1.349 8.556 -4.138 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.192 8.505 -5.673 1.00 0.00 H new ATOM 0 HE ARG A 125 -0.330 9.427 -6.363 1.00 0.00 H new ATOM 0 HH11 ARG A 125 2.149 10.385 -4.038 1.00 0.00 H new ATOM 0 HH12 ARG A 125 1.709 12.094 -4.099 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -0.890 11.625 -6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 125 -0.004 12.794 -5.449 1.00 0.00 H new ATOM 470 N ILE A 126 0.150 4.817 -9.580 1.00 0.00 N ATOM 471 CA ILE A 126 0.045 4.668 -11.026 1.00 0.00 C ATOM 472 C ILE A 126 -1.164 3.819 -11.405 1.00 0.00 C ATOM 473 O ILE A 126 -1.761 4.009 -12.465 1.00 0.00 O ATOM 474 CB ILE A 126 1.314 4.028 -11.620 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.290 2.512 -11.415 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.558 4.634 -10.988 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.553 1.819 -11.877 1.00 0.00 C ATOM 0 H ILE A 126 0.879 4.249 -9.149 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.074 5.670 -11.438 1.00 0.00 H new ATOM 0 HB ILE A 126 1.339 4.231 -12.691 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.135 2.299 -10.357 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.439 2.094 -11.953 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.447 4.172 -11.418 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.578 5.707 -11.180 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.542 4.458 -9.912 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.465 0.747 -11.701 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.699 2.001 -12.942 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.406 2.209 -11.322 1.00 0.00 H new ATOM 489 N HIS A 127 -1.521 2.884 -10.531 1.00 0.00 N ATOM 490 CA HIS A 127 -2.661 2.007 -10.772 1.00 0.00 C ATOM 491 C HIS A 127 -3.974 2.736 -10.499 1.00 0.00 C ATOM 492 O HIS A 127 -4.882 2.736 -11.331 1.00 0.00 O ATOM 493 CB HIS A 127 -2.566 0.759 -9.895 1.00 0.00 C ATOM 494 CG HIS A 127 -1.453 -0.164 -10.286 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.534 -1.030 -11.356 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.227 -0.352 -9.745 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.407 -1.712 -11.455 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.404 -1.319 -10.489 1.00 0.00 N ATOM 0 H HIS A 127 -1.037 2.714 -9.649 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.642 1.708 -11.820 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.427 1.064 -8.858 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.511 0.217 -9.944 1.00 0.00 H new ATOM 0 HD1 HIS A 127 -2.339 -1.129 -11.975 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.180 0.163 -8.887 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.186 -2.463 -12.199 1.00 0.00 H new ATOM 506 N THR A 128 -4.069 3.356 -9.327 1.00 0.00 N ATOM 507 CA THR A 128 -5.271 4.086 -8.943 1.00 0.00 C ATOM 508 C THR A 128 -5.890 4.794 -10.143 1.00 0.00 C ATOM 509 O THR A 128 -5.182 5.266 -11.031 1.00 0.00 O ATOM 510 CB THR A 128 -4.970 5.125 -7.847 1.00 0.00 C ATOM 511 OG1 THR A 128 -4.052 6.106 -8.340 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.390 4.455 -6.610 1.00 0.00 C ATOM 0 H THR A 128 -3.327 3.367 -8.627 1.00 0.00 H new ATOM 0 HA THR A 128 -5.977 3.352 -8.554 1.00 0.00 H new ATOM 0 HB THR A 128 -5.906 5.611 -7.572 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.233 5.663 -8.645 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.186 5.209 -5.850 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.105 3.731 -6.220 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.463 3.945 -6.873 1.00 0.00 H new