USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 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 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 113 SER OG : rot -170:sc= -0.884 USER MOD Set 2.1: A 107 CYS SG : rot 100:sc= -1.41 USER MOD Set 2.2: A 109 HIS : no HD1:sc= -0.0216 X(o=-3.6,f=-3.6) USER MOD Set 2.3: A 110 CYS SG : rot -51:sc= 0.215 USER MOD Set 2.4: A 123 HIS : no HD1:sc= -2.48 K(o=-3.6,f=-6.2) USER MOD Set 2.5: A 124 GLN : amide:sc= 0.00107 X(o=-3.6,f=-3.6) USER MOD Set 2.6: A 127 HIS : no HD1:sc= 0.0834 K(o=-3.6,f=-6.9) 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 117 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0767) USER MOD Single : A 119 ASN : amide:sc= -0.0397 K(o=-0.04,f=-1.4) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 THR OG1 : rot 36:sc= 0.547 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.267 -9.130 -1.378 1.00 0.00 N ATOM 105 CA LYS A 103 10.615 -7.866 -0.740 1.00 0.00 C ATOM 106 C LYS A 103 9.563 -7.469 0.290 1.00 0.00 C ATOM 107 O LYS A 103 8.431 -7.955 0.276 1.00 0.00 O ATOM 108 CB LYS A 103 10.758 -6.763 -1.791 1.00 0.00 C ATOM 109 CG LYS A 103 12.165 -6.628 -2.345 1.00 0.00 C ATOM 110 CD LYS A 103 12.239 -5.564 -3.427 1.00 0.00 C ATOM 111 CE LYS A 103 13.653 -5.024 -3.582 1.00 0.00 C ATOM 112 NZ LYS A 103 13.782 -4.143 -4.775 1.00 0.00 N ATOM 0 HA LYS A 103 11.568 -7.996 -0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 103 10.071 -6.965 -2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.457 -5.812 -1.351 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.852 -6.375 -1.537 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.490 -7.585 -2.752 1.00 0.00 H new ATOM 0 HD2 LYS A 103 11.903 -5.984 -4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.561 -4.746 -3.182 1.00 0.00 H new ATOM 0 HE2 LYS A 103 13.929 -4.466 -2.687 1.00 0.00 H new ATOM 0 HE3 LYS A 103 14.352 -5.856 -3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 14.760 -3.795 -4.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 13.543 -4.682 -5.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 13.133 -3.335 -4.682 1.00 0.00 H new ATOM 126 N PRO A 104 9.941 -6.564 1.205 1.00 0.00 N ATOM 127 CA PRO A 104 9.043 -6.080 2.258 1.00 0.00 C ATOM 128 C PRO A 104 7.924 -5.202 1.708 1.00 0.00 C ATOM 129 O PRO A 104 7.013 -4.811 2.437 1.00 0.00 O ATOM 130 CB PRO A 104 9.967 -5.264 3.165 1.00 0.00 C ATOM 131 CG PRO A 104 11.083 -4.832 2.278 1.00 0.00 C ATOM 132 CD PRO A 104 11.273 -5.943 1.282 1.00 0.00 C ATOM 0 HA PRO A 104 8.536 -6.898 2.769 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.446 -4.407 3.592 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.333 -5.863 3.999 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.842 -3.895 1.776 1.00 0.00 H new ATOM 0 HG3 PRO A 104 11.994 -4.662 2.852 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.596 -5.563 0.313 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.029 -6.654 1.613 1.00 0.00 H new ATOM 140 N PHE A 105 7.999 -4.895 0.417 1.00 0.00 N ATOM 141 CA PHE A 105 6.993 -4.062 -0.231 1.00 0.00 C ATOM 142 C PHE A 105 6.824 -4.454 -1.696 1.00 0.00 C ATOM 143 O PHE A 105 7.678 -4.157 -2.530 1.00 0.00 O ATOM 144 CB PHE A 105 7.379 -2.586 -0.127 1.00 0.00 C ATOM 145 CG PHE A 105 7.742 -2.157 1.266 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.757 -1.818 2.179 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.068 -2.093 1.662 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.088 -1.423 3.461 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.405 -1.699 2.943 1.00 0.00 C ATOM 150 CZ PHE A 105 8.414 -1.364 3.844 1.00 0.00 C ATOM 0 H PHE A 105 8.746 -5.211 -0.201 1.00 0.00 H new ATOM 0 HA PHE A 105 6.043 -4.218 0.280 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.222 -2.392 -0.790 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.548 -1.976 -0.481 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.719 -1.863 1.885 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.847 -2.354 0.961 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.311 -1.161 4.163 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.443 -1.653 3.239 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.675 -1.057 4.846 1.00 0.00 H new ATOM 160 N GLU A 106 5.716 -5.123 -1.999 1.00 0.00 N ATOM 161 CA GLU A 106 5.435 -5.557 -3.363 1.00 0.00 C ATOM 162 C GLU A 106 4.087 -5.021 -3.838 1.00 0.00 C ATOM 163 O GLU A 106 3.134 -4.932 -3.063 1.00 0.00 O ATOM 164 CB GLU A 106 5.448 -7.084 -3.449 1.00 0.00 C ATOM 165 CG GLU A 106 5.575 -7.613 -4.867 1.00 0.00 C ATOM 166 CD GLU A 106 6.025 -9.061 -4.912 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.353 -9.911 -4.293 1.00 0.00 O ATOM 168 OE2 GLU A 106 7.050 -9.342 -5.568 1.00 0.00 O ATOM 0 H GLU A 106 4.999 -5.376 -1.319 1.00 0.00 H new ATOM 0 HA GLU A 106 6.214 -5.157 -4.012 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.276 -7.466 -2.852 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.531 -7.472 -3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.614 -7.519 -5.373 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.287 -6.998 -5.418 1.00 0.00 H new ATOM 175 N CYS A 107 4.016 -4.666 -5.116 1.00 0.00 N ATOM 176 CA CYS A 107 2.787 -4.138 -5.696 1.00 0.00 C ATOM 177 C CYS A 107 1.933 -5.262 -6.276 1.00 0.00 C ATOM 178 O CYS A 107 1.827 -5.411 -7.494 1.00 0.00 O ATOM 179 CB CYS A 107 3.111 -3.114 -6.785 1.00 0.00 C ATOM 180 SG CYS A 107 1.676 -2.138 -7.339 1.00 0.00 S ATOM 0 H CYS A 107 4.795 -4.734 -5.770 1.00 0.00 H new ATOM 0 HA CYS A 107 2.222 -3.648 -4.903 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.877 -2.434 -6.413 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.536 -3.634 -7.643 1.00 0.00 H new ATOM 0 HG CYS A 107 1.693 -0.974 -6.760 1.00 0.00 H new ATOM 185 N THR A 108 1.325 -6.051 -5.396 1.00 0.00 N ATOM 186 CA THR A 108 0.481 -7.161 -5.820 1.00 0.00 C ATOM 187 C THR A 108 -0.256 -6.830 -7.112 1.00 0.00 C ATOM 188 O THR A 108 -0.420 -7.685 -7.982 1.00 0.00 O ATOM 189 CB THR A 108 -0.548 -7.530 -4.735 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.346 -8.636 -5.172 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.447 -6.345 -4.416 1.00 0.00 C ATOM 0 H THR A 108 1.401 -5.942 -4.385 1.00 0.00 H new ATOM 0 HA THR A 108 1.140 -8.012 -5.990 1.00 0.00 H new ATOM 0 HB THR A 108 -0.006 -7.808 -3.831 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.997 -8.865 -4.476 1.00 0.00 H new ATOM 0 HG21 THR A 108 -2.165 -6.630 -3.647 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.840 -5.514 -4.056 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.981 -6.040 -5.316 1.00 0.00 H new ATOM 199 N HIS A 109 -0.699 -5.582 -7.232 1.00 0.00 N ATOM 200 CA HIS A 109 -1.418 -5.137 -8.420 1.00 0.00 C ATOM 201 C HIS A 109 -0.757 -5.670 -9.687 1.00 0.00 C ATOM 202 O HIS A 109 -1.373 -6.406 -10.459 1.00 0.00 O ATOM 203 CB HIS A 109 -1.476 -3.610 -8.465 1.00 0.00 C ATOM 204 CG HIS A 109 -2.247 -3.006 -7.332 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.623 -2.926 -7.315 1.00 0.00 N ATOM 206 CD2 HIS A 109 -1.826 -2.452 -6.171 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.016 -2.348 -6.194 1.00 0.00 C ATOM 208 NE2 HIS A 109 -2.944 -2.051 -5.482 1.00 0.00 N ATOM 0 H HIS A 109 -0.572 -4.862 -6.521 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.433 -5.530 -8.368 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.460 -3.216 -8.453 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.928 -3.299 -9.407 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -0.801 -2.345 -5.847 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.039 -2.152 -5.909 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -2.946 -1.597 -4.568 1.00 0.00 H new ATOM 216 N CYS A 110 0.500 -5.294 -9.896 1.00 0.00 N ATOM 217 CA CYS A 110 1.245 -5.733 -11.070 1.00 0.00 C ATOM 218 C CYS A 110 2.374 -6.681 -10.674 1.00 0.00 C ATOM 219 O CYS A 110 2.589 -7.708 -11.317 1.00 0.00 O ATOM 220 CB CYS A 110 1.817 -4.526 -11.817 1.00 0.00 C ATOM 221 SG CYS A 110 2.898 -3.467 -10.803 1.00 0.00 S ATOM 0 H CYS A 110 1.025 -4.686 -9.267 1.00 0.00 H new ATOM 0 HA CYS A 110 0.559 -6.267 -11.727 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.380 -4.880 -12.681 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.992 -3.925 -12.199 1.00 0.00 H new ATOM 0 HG CYS A 110 2.293 -3.166 -9.693 1.00 0.00 H new ATOM 226 N GLY A 111 3.091 -6.328 -9.612 1.00 0.00 N ATOM 227 CA GLY A 111 4.188 -7.158 -9.148 1.00 0.00 C ATOM 228 C GLY A 111 5.467 -6.370 -8.950 1.00 0.00 C ATOM 229 O GLY A 111 6.553 -6.944 -8.868 1.00 0.00 O ATOM 0 H GLY A 111 2.932 -5.482 -9.064 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.908 -7.633 -8.208 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.365 -7.957 -9.868 1.00 0.00 H new ATOM 233 N LYS A 112 5.341 -5.049 -8.875 1.00 0.00 N ATOM 234 CA LYS A 112 6.496 -4.179 -8.685 1.00 0.00 C ATOM 235 C LYS A 112 6.966 -4.207 -7.234 1.00 0.00 C ATOM 236 O LYS A 112 6.231 -3.819 -6.326 1.00 0.00 O ATOM 237 CB LYS A 112 6.152 -2.745 -9.093 1.00 0.00 C ATOM 238 CG LYS A 112 7.364 -1.915 -9.478 1.00 0.00 C ATOM 239 CD LYS A 112 7.776 -2.164 -10.919 1.00 0.00 C ATOM 240 CE LYS A 112 8.824 -1.163 -11.380 1.00 0.00 C ATOM 241 NZ LYS A 112 9.578 -1.655 -12.566 1.00 0.00 N ATOM 0 H LYS A 112 4.450 -4.557 -8.943 1.00 0.00 H new ATOM 0 HA LYS A 112 7.304 -4.547 -9.317 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.459 -2.772 -9.934 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.634 -2.256 -8.268 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.140 -0.857 -9.340 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.195 -2.154 -8.815 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.170 -3.176 -11.016 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.901 -2.099 -11.565 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.340 -0.217 -11.624 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.519 -0.964 -10.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.282 -0.944 -12.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 10.061 -2.544 -12.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.918 -1.821 -13.353 1.00 0.00 H new ATOM 255 N SER A 113 8.195 -4.667 -7.024 1.00 0.00 N ATOM 256 CA SER A 113 8.762 -4.748 -5.683 1.00 0.00 C ATOM 257 C SER A 113 9.571 -3.495 -5.359 1.00 0.00 C ATOM 258 O SER A 113 10.015 -2.779 -6.257 1.00 0.00 O ATOM 259 CB SER A 113 9.649 -5.988 -5.555 1.00 0.00 C ATOM 260 OG SER A 113 10.829 -5.853 -6.328 1.00 0.00 O ATOM 0 H SER A 113 8.817 -4.989 -7.765 1.00 0.00 H new ATOM 0 HA SER A 113 7.940 -4.823 -4.972 1.00 0.00 H new ATOM 0 HB2 SER A 113 9.912 -6.145 -4.509 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.096 -6.869 -5.880 1.00 0.00 H new ATOM 0 HG SER A 113 11.301 -6.711 -6.358 1.00 0.00 H new ATOM 266 N PHE A 114 9.758 -3.237 -4.069 1.00 0.00 N ATOM 267 CA PHE A 114 10.512 -2.071 -3.625 1.00 0.00 C ATOM 268 C PHE A 114 11.229 -2.356 -2.308 1.00 0.00 C ATOM 269 O PHE A 114 10.921 -3.329 -1.620 1.00 0.00 O ATOM 270 CB PHE A 114 9.581 -0.867 -3.462 1.00 0.00 C ATOM 271 CG PHE A 114 8.946 -0.422 -4.748 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.798 -1.039 -5.219 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.497 0.613 -5.486 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.212 -0.631 -6.402 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.915 1.025 -6.670 1.00 0.00 C ATOM 276 CZ PHE A 114 7.770 0.403 -7.128 1.00 0.00 C ATOM 0 H PHE A 114 9.398 -3.820 -3.313 1.00 0.00 H new ATOM 0 HA PHE A 114 11.260 -1.843 -4.384 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.797 -1.118 -2.747 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.145 -0.036 -3.038 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.357 -1.848 -4.655 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.392 1.104 -5.132 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.318 -1.121 -6.759 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.355 1.832 -7.236 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.312 0.724 -8.052 1.00 0.00 H new ATOM 286 N ARG A 115 12.186 -1.500 -1.965 1.00 0.00 N ATOM 287 CA ARG A 115 12.948 -1.660 -0.733 1.00 0.00 C ATOM 288 C ARG A 115 12.186 -1.083 0.456 1.00 0.00 C ATOM 289 O ARG A 115 12.077 -1.720 1.504 1.00 0.00 O ATOM 290 CB ARG A 115 14.311 -0.977 -0.859 1.00 0.00 C ATOM 291 CG ARG A 115 15.352 -1.821 -1.577 1.00 0.00 C ATOM 292 CD ARG A 115 16.763 -1.347 -1.268 1.00 0.00 C ATOM 293 NE ARG A 115 17.762 -2.367 -1.575 1.00 0.00 N ATOM 294 CZ ARG A 115 18.244 -2.580 -2.795 1.00 0.00 C ATOM 295 NH1 ARG A 115 17.821 -1.847 -3.816 1.00 0.00 N ATOM 296 NH2 ARG A 115 19.152 -3.527 -2.995 1.00 0.00 N ATOM 0 H ARG A 115 12.452 -0.689 -2.523 1.00 0.00 H new ATOM 0 HA ARG A 115 13.098 -2.726 -0.564 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.188 -0.035 -1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.679 -0.732 0.137 1.00 0.00 H new ATOM 0 HG2 ARG A 115 15.244 -2.864 -1.280 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.179 -1.776 -2.652 1.00 0.00 H new ATOM 0 HD2 ARG A 115 16.977 -0.446 -1.843 1.00 0.00 H new ATOM 0 HD3 ARG A 115 16.832 -1.077 -0.214 1.00 0.00 H new ATOM 0 HE ARG A 115 18.109 -2.948 -0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 115 17.124 -1.118 -3.666 1.00 0.00 H new ATOM 0 HH12 ARG A 115 18.193 -2.013 -4.751 1.00 0.00 H new ATOM 0 HH21 ARG A 115 19.480 -4.092 -2.212 1.00 0.00 H new ATOM 0 HH22 ARG A 115 19.521 -3.690 -3.932 1.00 0.00 H new ATOM 310 N ALA A 116 11.661 0.126 0.286 1.00 0.00 N ATOM 311 CA ALA A 116 10.909 0.788 1.344 1.00 0.00 C ATOM 312 C ALA A 116 9.464 1.029 0.922 1.00 0.00 C ATOM 313 O ALA A 116 9.162 1.132 -0.268 1.00 0.00 O ATOM 314 CB ALA A 116 11.576 2.101 1.724 1.00 0.00 C ATOM 0 H ALA A 116 11.743 0.667 -0.575 1.00 0.00 H new ATOM 0 HA ALA A 116 10.901 0.132 2.215 1.00 0.00 H new ATOM 0 HB1 ALA A 116 11.003 2.584 2.515 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.589 1.906 2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.615 2.755 0.853 1.00 0.00 H new ATOM 320 N LYS A 117 8.572 1.117 1.903 1.00 0.00 N ATOM 321 CA LYS A 117 7.157 1.347 1.633 1.00 0.00 C ATOM 322 C LYS A 117 6.968 2.539 0.701 1.00 0.00 C ATOM 323 O LYS A 117 6.514 2.388 -0.432 1.00 0.00 O ATOM 324 CB LYS A 117 6.400 1.583 2.942 1.00 0.00 C ATOM 325 CG LYS A 117 4.902 1.359 2.827 1.00 0.00 C ATOM 326 CD LYS A 117 4.306 0.886 4.142 1.00 0.00 C ATOM 327 CE LYS A 117 3.885 2.056 5.016 1.00 0.00 C ATOM 328 NZ LYS A 117 5.026 2.597 5.806 1.00 0.00 N ATOM 0 H LYS A 117 8.804 1.033 2.893 1.00 0.00 H new ATOM 0 HA LYS A 117 6.756 0.459 1.143 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.800 0.919 3.708 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.582 2.604 3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.417 2.286 2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.702 0.621 2.050 1.00 0.00 H new ATOM 0 HD2 LYS A 117 3.443 0.250 3.944 1.00 0.00 H new ATOM 0 HD3 LYS A 117 5.036 0.276 4.675 1.00 0.00 H new ATOM 0 HE2 LYS A 117 3.470 2.846 4.390 1.00 0.00 H new ATOM 0 HE3 LYS A 117 3.093 1.737 5.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 4.666 3.237 6.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 5.543 1.812 6.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 5.667 3.121 5.176 1.00 0.00 H new ATOM 342 N GLY A 118 7.320 3.726 1.187 1.00 0.00 N ATOM 343 CA GLY A 118 7.182 4.927 0.383 1.00 0.00 C ATOM 344 C GLY A 118 7.436 4.671 -1.089 1.00 0.00 C ATOM 345 O GLY A 118 6.543 4.842 -1.919 1.00 0.00 O ATOM 0 H GLY A 118 7.698 3.877 2.122 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.178 5.332 0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.879 5.684 0.743 1.00 0.00 H new ATOM 349 N ASN A 119 8.657 4.262 -1.415 1.00 0.00 N ATOM 350 CA ASN A 119 9.027 3.984 -2.799 1.00 0.00 C ATOM 351 C ASN A 119 7.892 3.278 -3.534 1.00 0.00 C ATOM 352 O ASN A 119 7.497 3.686 -4.627 1.00 0.00 O ATOM 353 CB ASN A 119 10.293 3.127 -2.848 1.00 0.00 C ATOM 354 CG ASN A 119 11.558 3.958 -2.766 1.00 0.00 C ATOM 355 OD1 ASN A 119 11.508 5.161 -2.508 1.00 0.00 O ATOM 356 ND2 ASN A 119 12.701 3.319 -2.984 1.00 0.00 N ATOM 0 H ASN A 119 9.408 4.115 -0.740 1.00 0.00 H new ATOM 0 HA ASN A 119 9.221 4.935 -3.295 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.277 2.413 -2.025 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.301 2.548 -3.772 1.00 0.00 H new ATOM 0 HD21 ASN A 119 13.585 3.826 -2.941 1.00 0.00 H new ATOM 0 HD22 ASN A 119 12.695 2.321 -3.195 1.00 0.00 H new ATOM 363 N LEU A 120 7.370 2.218 -2.927 1.00 0.00 N ATOM 364 CA LEU A 120 6.280 1.454 -3.522 1.00 0.00 C ATOM 365 C LEU A 120 4.993 2.273 -3.549 1.00 0.00 C ATOM 366 O LEU A 120 4.351 2.406 -4.591 1.00 0.00 O ATOM 367 CB LEU A 120 6.055 0.156 -2.745 1.00 0.00 C ATOM 368 CG LEU A 120 4.726 -0.556 -2.997 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.559 -0.867 -4.476 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.638 -1.830 -2.169 1.00 0.00 C ATOM 0 H LEU A 120 7.685 1.868 -2.022 1.00 0.00 H new ATOM 0 HA LEU A 120 6.558 1.212 -4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.865 -0.533 -2.986 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.130 0.376 -1.680 1.00 0.00 H new ATOM 0 HG LEU A 120 3.917 0.108 -2.693 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.607 -1.374 -4.636 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.576 0.061 -5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.373 -1.512 -4.806 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.685 -2.324 -2.361 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.455 -2.498 -2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.711 -1.582 -1.110 1.00 0.00 H new ATOM 382 N VAL A 121 4.623 2.823 -2.397 1.00 0.00 N ATOM 383 CA VAL A 121 3.415 3.632 -2.288 1.00 0.00 C ATOM 384 C VAL A 121 3.296 4.601 -3.459 1.00 0.00 C ATOM 385 O VAL A 121 2.233 4.732 -4.067 1.00 0.00 O ATOM 386 CB VAL A 121 3.390 4.429 -0.971 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.165 5.330 -0.915 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.423 3.486 0.223 1.00 0.00 C ATOM 0 H VAL A 121 5.143 2.723 -1.525 1.00 0.00 H new ATOM 0 HA VAL A 121 2.570 2.943 -2.302 1.00 0.00 H new ATOM 0 HB VAL A 121 4.278 5.060 -0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.164 5.885 0.023 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.189 6.029 -1.751 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.263 4.722 -0.977 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.405 4.066 1.146 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.555 2.828 0.191 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.333 2.887 0.189 1.00 0.00 H new ATOM 398 N THR A 122 4.395 5.281 -3.771 1.00 0.00 N ATOM 399 CA THR A 122 4.415 6.240 -4.869 1.00 0.00 C ATOM 400 C THR A 122 4.143 5.554 -6.203 1.00 0.00 C ATOM 401 O THR A 122 3.533 6.138 -7.099 1.00 0.00 O ATOM 402 CB THR A 122 5.767 6.975 -4.948 1.00 0.00 C ATOM 403 OG1 THR A 122 5.838 7.981 -3.932 1.00 0.00 O ATOM 404 CG2 THR A 122 5.955 7.614 -6.316 1.00 0.00 C ATOM 0 H THR A 122 5.283 5.185 -3.279 1.00 0.00 H new ATOM 0 HA THR A 122 3.627 6.966 -4.670 1.00 0.00 H new ATOM 0 HB THR A 122 6.562 6.246 -4.792 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.701 8.442 -3.988 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.916 8.127 -6.349 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.930 6.842 -7.085 1.00 0.00 H new ATOM 0 HG23 THR A 122 5.154 8.331 -6.496 1.00 0.00 H new ATOM 412 N HIS A 123 4.599 4.312 -6.328 1.00 0.00 N ATOM 413 CA HIS A 123 4.403 3.546 -7.554 1.00 0.00 C ATOM 414 C HIS A 123 2.935 3.169 -7.731 1.00 0.00 C ATOM 415 O HIS A 123 2.365 3.345 -8.807 1.00 0.00 O ATOM 416 CB HIS A 123 5.266 2.284 -7.535 1.00 0.00 C ATOM 417 CG HIS A 123 4.757 1.197 -8.431 1.00 0.00 C ATOM 418 ND1 HIS A 123 5.110 1.090 -9.760 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.918 0.164 -8.182 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.509 0.039 -10.289 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.780 -0.540 -9.352 1.00 0.00 N ATOM 0 H HIS A 123 5.106 3.815 -5.596 1.00 0.00 H new ATOM 0 HA HIS A 123 4.703 4.171 -8.395 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.282 2.544 -7.833 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.320 1.906 -6.514 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.445 -0.064 -7.238 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.599 -0.291 -11.314 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.207 -1.375 -9.478 1.00 0.00 H new ATOM 429 N GLN A 124 2.329 2.651 -6.667 1.00 0.00 N ATOM 430 CA GLN A 124 0.928 2.249 -6.706 1.00 0.00 C ATOM 431 C GLN A 124 0.054 3.377 -7.245 1.00 0.00 C ATOM 432 O GLN A 124 -0.958 3.130 -7.903 1.00 0.00 O ATOM 433 CB GLN A 124 0.453 1.842 -5.310 1.00 0.00 C ATOM 434 CG GLN A 124 1.511 1.115 -4.496 1.00 0.00 C ATOM 435 CD GLN A 124 0.912 0.166 -3.476 1.00 0.00 C ATOM 436 OE1 GLN A 124 0.799 0.496 -2.296 1.00 0.00 O ATOM 437 NE2 GLN A 124 0.525 -1.021 -3.928 1.00 0.00 N ATOM 0 H GLN A 124 2.786 2.500 -5.768 1.00 0.00 H new ATOM 0 HA GLN A 124 0.840 1.393 -7.375 1.00 0.00 H new ATOM 0 HB2 GLN A 124 0.138 2.734 -4.768 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.424 1.201 -5.406 1.00 0.00 H new ATOM 0 HG2 GLN A 124 2.161 0.556 -5.169 1.00 0.00 H new ATOM 0 HG3 GLN A 124 2.136 1.846 -3.983 1.00 0.00 H new ATOM 0 HE21 GLN A 124 0.638 -1.252 -4.915 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.115 -1.701 -3.288 1.00 0.00 H new ATOM 446 N ARG A 125 0.449 4.613 -6.962 1.00 0.00 N ATOM 447 CA ARG A 125 -0.300 5.778 -7.417 1.00 0.00 C ATOM 448 C ARG A 125 -0.532 5.721 -8.924 1.00 0.00 C ATOM 449 O ARG A 125 -1.403 6.411 -9.454 1.00 0.00 O ATOM 450 CB ARG A 125 0.445 7.064 -7.054 1.00 0.00 C ATOM 451 CG ARG A 125 0.753 7.192 -5.571 1.00 0.00 C ATOM 452 CD ARG A 125 1.480 8.491 -5.262 1.00 0.00 C ATOM 453 NE ARG A 125 0.631 9.659 -5.482 1.00 0.00 N ATOM 454 CZ ARG A 125 0.482 10.248 -6.663 1.00 0.00 C ATOM 455 NH1 ARG A 125 1.123 9.781 -7.726 1.00 0.00 N ATOM 456 NH2 ARG A 125 -0.309 11.307 -6.784 1.00 0.00 N ATOM 0 H ARG A 125 1.284 4.834 -6.419 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.268 5.773 -6.917 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.379 7.104 -7.615 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.152 7.920 -7.368 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.175 7.149 -5.001 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.363 6.347 -5.251 1.00 0.00 H new ATOM 0 HD2 ARG A 125 1.819 8.479 -4.226 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.369 8.566 -5.888 1.00 0.00 H new ATOM 0 HE ARG A 125 0.125 10.044 -4.685 1.00 0.00 H new ATOM 0 HH11 ARG A 125 1.732 8.968 -7.638 1.00 0.00 H new ATOM 0 HH12 ARG A 125 1.007 10.235 -8.632 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -0.804 11.670 -5.969 1.00 0.00 H new ATOM 0 HH22 ARG A 125 -0.422 11.758 -7.692 1.00 0.00 H new ATOM 470 N ILE A 126 0.252 4.893 -9.607 1.00 0.00 N ATOM 471 CA ILE A 126 0.130 4.746 -11.052 1.00 0.00 C ATOM 472 C ILE A 126 -1.096 3.917 -11.419 1.00 0.00 C ATOM 473 O ILE A 126 -1.698 4.113 -12.475 1.00 0.00 O ATOM 474 CB ILE A 126 1.383 4.085 -11.657 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.343 2.571 -11.439 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.643 4.680 -11.047 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.605 1.863 -11.882 1.00 0.00 C ATOM 0 H ILE A 126 0.977 4.315 -9.183 1.00 0.00 H new ATOM 0 HA ILE A 126 0.023 5.749 -11.464 1.00 0.00 H new ATOM 0 HB ILE A 126 1.396 4.279 -12.730 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.175 2.369 -10.381 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.494 2.156 -11.982 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.520 4.203 -11.485 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.674 5.751 -11.249 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.639 4.514 -9.970 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.506 0.793 -11.698 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.764 2.035 -12.947 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.456 2.250 -11.321 1.00 0.00 H new ATOM 489 N HIS A 127 -1.462 2.990 -10.538 1.00 0.00 N ATOM 490 CA HIS A 127 -2.619 2.132 -10.768 1.00 0.00 C ATOM 491 C HIS A 127 -3.914 2.864 -10.428 1.00 0.00 C ATOM 492 O HIS A 127 -4.851 2.895 -11.227 1.00 0.00 O ATOM 493 CB HIS A 127 -2.507 0.855 -9.935 1.00 0.00 C ATOM 494 CG HIS A 127 -1.391 -0.045 -10.366 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.475 -0.876 -11.464 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.159 -0.241 -9.841 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.343 -1.545 -11.594 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.473 -1.178 -10.623 1.00 0.00 N ATOM 0 H HIS A 127 -0.974 2.814 -9.659 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.639 1.866 -11.825 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.362 1.125 -8.889 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.448 0.308 -9.995 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.251 0.248 -8.970 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.123 -2.269 -12.364 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.418 -1.532 -10.477 1.00 0.00 H new ATOM 506 N THR A 128 -3.961 3.452 -9.237 1.00 0.00 N ATOM 507 CA THR A 128 -5.141 4.181 -8.790 1.00 0.00 C ATOM 508 C THR A 128 -5.811 4.907 -9.951 1.00 0.00 C ATOM 509 O THR A 128 -5.202 5.759 -10.597 1.00 0.00 O ATOM 510 CB THR A 128 -4.788 5.205 -7.695 1.00 0.00 C ATOM 511 OG1 THR A 128 -3.884 6.186 -8.214 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.159 4.516 -6.493 1.00 0.00 C ATOM 0 H THR A 128 -3.195 3.437 -8.564 1.00 0.00 H new ATOM 0 HA THR A 128 -5.831 3.444 -8.379 1.00 0.00 H new ATOM 0 HB THR A 128 -5.709 5.693 -7.375 1.00 0.00 H new ATOM 0 HG1 THR A 128 -4.106 6.372 -9.150 1.00 0.00 H new ATOM 0 HG21 THR A 128 -3.918 5.259 -5.733 1.00 0.00 H new ATOM 0 HG22 THR A 128 -4.860 3.790 -6.082 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.247 4.005 -6.802 1.00 0.00 H new