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 107 CYS SG : rot 90:sc= -1.93 USER MOD Set 1.2: A 110 CYS SG : rot -49:sc= 0.114 USER MOD Set 1.3: A 123 HIS : no HD1:sc= -2.87 K(o=-4.8,f=-5.9) USER MOD Set 1.4: A 124 GLN : amide:sc= 0 X(o=-4.8,f=-4.9) USER MOD Set 1.5: A 127 HIS : no HD1:sc= -0.162 K(o=-4.8,f=-7.4) USER MOD Single : A 103 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0535) USER MOD Single : A 108 THR OG1 : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.36) USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot -170:sc= 0 USER MOD Single : A 117 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 119 ASN : amide:sc= -0.594 K(o=-0.59,f=0) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 THR OG1 : rot -56:sc= 0.776 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.615 -9.158 -1.606 1.00 0.00 N ATOM 105 CA LYS A 103 10.842 -7.810 -1.098 1.00 0.00 C ATOM 106 C LYS A 103 9.840 -7.467 0.000 1.00 0.00 C ATOM 107 O LYS A 103 8.740 -8.017 0.064 1.00 0.00 O ATOM 108 CB LYS A 103 10.738 -6.791 -2.234 1.00 0.00 C ATOM 109 CG LYS A 103 11.976 -6.729 -3.111 1.00 0.00 C ATOM 110 CD LYS A 103 12.029 -7.893 -4.086 1.00 0.00 C ATOM 111 CE LYS A 103 13.353 -7.935 -4.833 1.00 0.00 C ATOM 112 NZ LYS A 103 14.469 -8.391 -3.960 1.00 0.00 N ATOM 0 HA LYS A 103 11.846 -7.772 -0.675 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.876 -7.037 -2.854 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.554 -5.804 -1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 103 11.984 -5.790 -3.664 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.868 -6.738 -2.484 1.00 0.00 H new ATOM 0 HD2 LYS A 103 11.885 -8.829 -3.545 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.210 -7.808 -4.800 1.00 0.00 H new ATOM 0 HE2 LYS A 103 13.266 -8.604 -5.689 1.00 0.00 H new ATOM 0 HE3 LYS A 103 13.580 -6.944 -5.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 15.318 -8.552 -4.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 14.670 -7.663 -3.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 14.200 -9.277 -3.486 1.00 0.00 H new ATOM 126 N PRO A 104 10.226 -6.536 0.885 1.00 0.00 N ATOM 127 CA PRO A 104 9.375 -6.097 1.995 1.00 0.00 C ATOM 128 C PRO A 104 8.173 -5.288 1.519 1.00 0.00 C ATOM 129 O PRO A 104 7.257 -5.005 2.292 1.00 0.00 O ATOM 130 CB PRO A 104 10.310 -5.223 2.834 1.00 0.00 C ATOM 131 CG PRO A 104 11.337 -4.734 1.872 1.00 0.00 C ATOM 132 CD PRO A 104 11.523 -5.838 0.869 1.00 0.00 C ATOM 0 HA PRO A 104 8.951 -6.939 2.542 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.771 -4.394 3.293 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.766 -5.794 3.643 1.00 0.00 H new ATOM 0 HG2 PRO A 104 11.010 -3.815 1.385 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.273 -4.508 2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.756 -5.446 -0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.340 -6.502 1.150 1.00 0.00 H new ATOM 140 N PHE A 105 8.182 -4.918 0.243 1.00 0.00 N ATOM 141 CA PHE A 105 7.093 -4.140 -0.336 1.00 0.00 C ATOM 142 C PHE A 105 6.890 -4.497 -1.805 1.00 0.00 C ATOM 143 O PHE A 105 7.689 -4.120 -2.662 1.00 0.00 O ATOM 144 CB PHE A 105 7.377 -2.643 -0.197 1.00 0.00 C ATOM 145 CG PHE A 105 7.806 -2.239 1.184 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.866 -2.008 2.176 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.149 -2.092 1.491 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.259 -1.635 3.448 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.547 -1.720 2.762 1.00 0.00 C ATOM 150 CZ PHE A 105 8.601 -1.492 3.741 1.00 0.00 C ATOM 0 H PHE A 105 8.932 -5.144 -0.410 1.00 0.00 H new ATOM 0 HA PHE A 105 6.179 -4.381 0.207 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.155 -2.362 -0.907 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.481 -2.085 -0.468 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.815 -2.121 1.953 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.893 -2.270 0.729 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.517 -1.456 4.212 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.597 -1.608 2.988 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.910 -1.202 4.735 1.00 0.00 H new ATOM 160 N GLU A 106 5.816 -5.227 -2.088 1.00 0.00 N ATOM 161 CA GLU A 106 5.509 -5.637 -3.453 1.00 0.00 C ATOM 162 C GLU A 106 4.125 -5.148 -3.870 1.00 0.00 C ATOM 163 O GLU A 106 3.187 -5.150 -3.072 1.00 0.00 O ATOM 164 CB GLU A 106 5.584 -7.160 -3.582 1.00 0.00 C ATOM 165 CG GLU A 106 5.752 -7.642 -5.013 1.00 0.00 C ATOM 166 CD GLU A 106 6.099 -9.116 -5.095 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.169 -9.948 -5.060 1.00 0.00 O ATOM 168 OE2 GLU A 106 7.302 -9.437 -5.194 1.00 0.00 O ATOM 0 H GLU A 106 5.144 -5.547 -1.390 1.00 0.00 H new ATOM 0 HA GLU A 106 6.249 -5.187 -4.115 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.418 -7.526 -2.984 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.677 -7.597 -3.165 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.830 -7.458 -5.565 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.536 -7.060 -5.499 1.00 0.00 H new ATOM 175 N CYS A 107 4.005 -4.729 -5.125 1.00 0.00 N ATOM 176 CA CYS A 107 2.737 -4.236 -5.650 1.00 0.00 C ATOM 177 C CYS A 107 1.896 -5.382 -6.205 1.00 0.00 C ATOM 178 O CYS A 107 1.724 -5.511 -7.417 1.00 0.00 O ATOM 179 CB CYS A 107 2.984 -3.194 -6.742 1.00 0.00 C ATOM 180 SG CYS A 107 1.524 -2.183 -7.149 1.00 0.00 S ATOM 0 H CYS A 107 4.771 -4.721 -5.798 1.00 0.00 H new ATOM 0 HA CYS A 107 2.189 -3.770 -4.831 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.792 -2.535 -6.424 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.324 -3.702 -7.644 1.00 0.00 H new ATOM 0 HG CYS A 107 1.503 -1.127 -6.392 1.00 0.00 H new ATOM 185 N THR A 108 1.372 -6.213 -5.308 1.00 0.00 N ATOM 186 CA THR A 108 0.550 -7.348 -5.707 1.00 0.00 C ATOM 187 C THR A 108 -0.276 -7.020 -6.946 1.00 0.00 C ATOM 188 O THR A 108 -0.530 -7.888 -7.782 1.00 0.00 O ATOM 189 CB THR A 108 -0.398 -7.781 -4.573 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.264 -8.826 -5.030 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.229 -6.605 -4.083 1.00 0.00 C ATOM 0 H THR A 108 1.503 -6.120 -4.301 1.00 0.00 H new ATOM 0 HA THR A 108 1.232 -8.168 -5.934 1.00 0.00 H new ATOM 0 HB THR A 108 0.207 -8.148 -3.744 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.862 -9.097 -4.303 1.00 0.00 H new ATOM 0 HG21 THR A 108 -1.891 -6.936 -3.282 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.568 -5.824 -3.708 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.825 -6.212 -4.907 1.00 0.00 H new ATOM 199 N HIS A 109 -0.692 -5.763 -7.059 1.00 0.00 N ATOM 200 CA HIS A 109 -1.489 -5.321 -8.198 1.00 0.00 C ATOM 201 C HIS A 109 -0.871 -5.796 -9.510 1.00 0.00 C ATOM 202 O HIS A 109 -1.533 -6.445 -10.320 1.00 0.00 O ATOM 203 CB HIS A 109 -1.611 -3.797 -8.201 1.00 0.00 C ATOM 204 CG HIS A 109 -2.696 -3.281 -7.307 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.935 -3.878 -7.206 1.00 0.00 N ATOM 206 CD2 HIS A 109 -2.723 -2.219 -6.469 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.677 -3.204 -6.346 1.00 0.00 C ATOM 208 NE2 HIS A 109 -3.965 -2.193 -5.883 1.00 0.00 N ATOM 0 H HIS A 109 -0.491 -5.033 -6.376 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.483 -5.758 -8.106 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.660 -3.364 -7.891 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.799 -3.458 -9.220 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -1.918 -1.521 -6.293 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.694 -3.440 -6.069 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -4.285 -1.505 -5.201 1.00 0.00 H new ATOM 216 N CYS A 110 0.400 -5.467 -9.713 1.00 0.00 N ATOM 217 CA CYS A 110 1.107 -5.859 -10.926 1.00 0.00 C ATOM 218 C CYS A 110 2.284 -6.773 -10.599 1.00 0.00 C ATOM 219 O CYS A 110 2.526 -7.763 -11.289 1.00 0.00 O ATOM 220 CB CYS A 110 1.602 -4.620 -11.675 1.00 0.00 C ATOM 221 SG CYS A 110 2.678 -3.533 -10.685 1.00 0.00 S ATOM 0 H CYS A 110 0.962 -4.930 -9.053 1.00 0.00 H new ATOM 0 HA CYS A 110 0.411 -6.406 -11.562 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.146 -4.939 -12.564 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.740 -4.047 -12.017 1.00 0.00 H new ATOM 0 HG CYS A 110 2.116 -3.295 -9.537 1.00 0.00 H new ATOM 226 N GLY A 111 3.014 -6.434 -9.541 1.00 0.00 N ATOM 227 CA GLY A 111 4.157 -7.233 -9.140 1.00 0.00 C ATOM 228 C GLY A 111 5.418 -6.407 -8.988 1.00 0.00 C ATOM 229 O GLY A 111 6.525 -6.946 -8.971 1.00 0.00 O ATOM 0 H GLY A 111 2.834 -5.620 -8.954 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.936 -7.729 -8.195 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.326 -8.016 -9.879 1.00 0.00 H new ATOM 233 N LYS A 112 5.253 -5.093 -8.879 1.00 0.00 N ATOM 234 CA LYS A 112 6.387 -4.189 -8.728 1.00 0.00 C ATOM 235 C LYS A 112 6.907 -4.202 -7.294 1.00 0.00 C ATOM 236 O LYS A 112 6.202 -3.808 -6.365 1.00 0.00 O ATOM 237 CB LYS A 112 5.987 -2.766 -9.123 1.00 0.00 C ATOM 238 CG LYS A 112 7.169 -1.874 -9.464 1.00 0.00 C ATOM 239 CD LYS A 112 7.572 -2.016 -10.922 1.00 0.00 C ATOM 240 CE LYS A 112 8.521 -0.906 -11.349 1.00 0.00 C ATOM 241 NZ LYS A 112 9.185 -1.212 -12.646 1.00 0.00 N ATOM 0 H LYS A 112 4.344 -4.630 -8.892 1.00 0.00 H new ATOM 0 HA LYS A 112 7.184 -4.533 -9.388 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.317 -2.811 -9.982 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.426 -2.315 -8.304 1.00 0.00 H new ATOM 0 HG2 LYS A 112 6.914 -0.835 -9.256 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.015 -2.129 -8.825 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.050 -2.984 -11.076 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.681 -1.996 -11.550 1.00 0.00 H new ATOM 0 HE2 LYS A 112 7.969 0.030 -11.435 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.278 -0.760 -10.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 9.823 -0.432 -12.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.732 -2.092 -12.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.464 -1.327 -13.387 1.00 0.00 H new ATOM 255 N SER A 113 8.144 -4.657 -7.121 1.00 0.00 N ATOM 256 CA SER A 113 8.756 -4.724 -5.800 1.00 0.00 C ATOM 257 C SER A 113 9.499 -3.430 -5.480 1.00 0.00 C ATOM 258 O SER A 113 9.788 -2.630 -6.369 1.00 0.00 O ATOM 259 CB SER A 113 9.718 -5.911 -5.719 1.00 0.00 C ATOM 260 OG SER A 113 10.863 -5.695 -6.526 1.00 0.00 O ATOM 0 H SER A 113 8.742 -4.985 -7.880 1.00 0.00 H new ATOM 0 HA SER A 113 7.962 -4.859 -5.065 1.00 0.00 H new ATOM 0 HB2 SER A 113 10.023 -6.066 -4.684 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.208 -6.819 -6.041 1.00 0.00 H new ATOM 0 HG SER A 113 11.383 -6.523 -6.584 1.00 0.00 H new ATOM 266 N PHE A 114 9.805 -3.232 -4.202 1.00 0.00 N ATOM 267 CA PHE A 114 10.514 -2.036 -3.762 1.00 0.00 C ATOM 268 C PHE A 114 11.314 -2.313 -2.492 1.00 0.00 C ATOM 269 O PHE A 114 11.241 -3.403 -1.926 1.00 0.00 O ATOM 270 CB PHE A 114 9.526 -0.894 -3.516 1.00 0.00 C ATOM 271 CG PHE A 114 8.795 -0.456 -4.754 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.654 -1.121 -5.172 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.250 0.620 -5.499 1.00 0.00 C ATOM 274 CE1 PHE A 114 6.980 -0.721 -6.310 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.580 1.025 -6.638 1.00 0.00 C ATOM 276 CZ PHE A 114 7.443 0.354 -7.044 1.00 0.00 C ATOM 0 H PHE A 114 9.573 -3.884 -3.453 1.00 0.00 H new ATOM 0 HA PHE A 114 11.208 -1.745 -4.551 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.799 -1.208 -2.767 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.064 -0.042 -3.101 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.287 -1.962 -4.602 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.138 1.148 -5.186 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.092 -1.248 -6.625 1.00 0.00 H new ATOM 0 HE2 PHE A 114 8.945 1.865 -7.210 1.00 0.00 H new ATOM 0 HZ PHE A 114 6.917 0.669 -7.933 1.00 0.00 H new ATOM 286 N ARG A 115 12.077 -1.318 -2.052 1.00 0.00 N ATOM 287 CA ARG A 115 12.893 -1.455 -0.851 1.00 0.00 C ATOM 288 C ARG A 115 12.159 -0.905 0.369 1.00 0.00 C ATOM 289 O ARG A 115 12.151 -1.525 1.432 1.00 0.00 O ATOM 290 CB ARG A 115 14.226 -0.726 -1.029 1.00 0.00 C ATOM 291 CG ARG A 115 15.251 -1.519 -1.824 1.00 0.00 C ATOM 292 CD ARG A 115 14.733 -1.867 -3.211 1.00 0.00 C ATOM 293 NE ARG A 115 15.781 -2.417 -4.065 1.00 0.00 N ATOM 294 CZ ARG A 115 15.539 -3.107 -5.174 1.00 0.00 C ATOM 295 NH1 ARG A 115 14.291 -3.329 -5.562 1.00 0.00 N ATOM 296 NH2 ARG A 115 16.547 -3.575 -5.899 1.00 0.00 N ATOM 0 H ARG A 115 12.147 -0.409 -2.509 1.00 0.00 H new ATOM 0 HA ARG A 115 13.086 -2.516 -0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.046 0.225 -1.530 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.639 -0.496 -0.047 1.00 0.00 H new ATOM 0 HG2 ARG A 115 16.171 -0.941 -1.913 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.500 -2.434 -1.287 1.00 0.00 H new ATOM 0 HD2 ARG A 115 13.921 -2.589 -3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 115 14.317 -0.974 -3.677 1.00 0.00 H new ATOM 0 HE ARG A 115 16.753 -2.263 -3.795 1.00 0.00 H new ATOM 0 HH11 ARG A 115 13.513 -2.970 -5.008 1.00 0.00 H new ATOM 0 HH12 ARG A 115 14.108 -3.859 -6.414 1.00 0.00 H new ATOM 0 HH21 ARG A 115 17.509 -3.405 -5.605 1.00 0.00 H new ATOM 0 HH22 ARG A 115 16.360 -4.105 -6.750 1.00 0.00 H new ATOM 310 N ALA A 116 11.545 0.263 0.207 1.00 0.00 N ATOM 311 CA ALA A 116 10.809 0.895 1.295 1.00 0.00 C ATOM 312 C ALA A 116 9.332 1.044 0.943 1.00 0.00 C ATOM 313 O ALA A 116 8.960 1.054 -0.230 1.00 0.00 O ATOM 314 CB ALA A 116 11.415 2.251 1.624 1.00 0.00 C ATOM 0 H ALA A 116 11.543 0.790 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 116 10.884 0.254 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.856 2.712 2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.454 2.121 1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.370 2.893 0.744 1.00 0.00 H new ATOM 320 N LYS A 117 8.494 1.161 1.968 1.00 0.00 N ATOM 321 CA LYS A 117 7.057 1.310 1.768 1.00 0.00 C ATOM 322 C LYS A 117 6.755 2.494 0.855 1.00 0.00 C ATOM 323 O LYS A 117 6.068 2.351 -0.156 1.00 0.00 O ATOM 324 CB LYS A 117 6.352 1.497 3.113 1.00 0.00 C ATOM 325 CG LYS A 117 4.841 1.602 2.998 1.00 0.00 C ATOM 326 CD LYS A 117 4.183 0.232 3.029 1.00 0.00 C ATOM 327 CE LYS A 117 2.891 0.216 2.226 1.00 0.00 C ATOM 328 NZ LYS A 117 1.848 1.087 2.835 1.00 0.00 N ATOM 0 H LYS A 117 8.785 1.156 2.946 1.00 0.00 H new ATOM 0 HA LYS A 117 6.685 0.403 1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.601 0.659 3.764 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.735 2.398 3.592 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.454 2.211 3.815 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.580 2.111 2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.871 -0.512 2.628 1.00 0.00 H new ATOM 0 HD3 LYS A 117 3.975 -0.050 4.061 1.00 0.00 H new ATOM 0 HE2 LYS A 117 3.092 0.548 1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.517 -0.806 2.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 0.983 1.049 2.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 1.637 0.755 3.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.194 2.067 2.875 1.00 0.00 H new ATOM 342 N GLY A 118 7.275 3.663 1.217 1.00 0.00 N ATOM 343 CA GLY A 118 7.050 4.854 0.418 1.00 0.00 C ATOM 344 C GLY A 118 7.269 4.609 -1.062 1.00 0.00 C ATOM 345 O GLY A 118 6.344 4.737 -1.862 1.00 0.00 O ATOM 0 H GLY A 118 7.848 3.807 2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.032 5.208 0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.719 5.646 0.755 1.00 0.00 H new ATOM 349 N ASN A 119 8.498 4.257 -1.427 1.00 0.00 N ATOM 350 CA ASN A 119 8.836 3.996 -2.821 1.00 0.00 C ATOM 351 C ASN A 119 7.693 3.278 -3.533 1.00 0.00 C ATOM 352 O ASN A 119 7.273 3.680 -4.618 1.00 0.00 O ATOM 353 CB ASN A 119 10.113 3.158 -2.910 1.00 0.00 C ATOM 354 CG ASN A 119 11.367 3.999 -2.771 1.00 0.00 C ATOM 355 OD1 ASN A 119 12.102 4.201 -3.738 1.00 0.00 O ATOM 356 ND2 ASN A 119 11.617 4.494 -1.565 1.00 0.00 N ATOM 0 H ASN A 119 9.276 4.146 -0.777 1.00 0.00 H new ATOM 0 HA ASN A 119 9.003 4.954 -3.313 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.100 2.398 -2.129 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.134 2.634 -3.865 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.446 5.068 -1.411 1.00 0.00 H new ATOM 0 HD22 ASN A 119 10.980 4.301 -0.792 1.00 0.00 H new ATOM 363 N LEU A 120 7.194 2.214 -2.914 1.00 0.00 N ATOM 364 CA LEU A 120 6.098 1.439 -3.487 1.00 0.00 C ATOM 365 C LEU A 120 4.809 2.254 -3.510 1.00 0.00 C ATOM 366 O LEU A 120 4.140 2.347 -4.539 1.00 0.00 O ATOM 367 CB LEU A 120 5.887 0.151 -2.689 1.00 0.00 C ATOM 368 CG LEU A 120 4.560 -0.573 -2.924 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.405 -0.941 -4.391 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.469 -1.814 -2.049 1.00 0.00 C ATOM 0 H LEU A 120 7.530 1.868 -2.015 1.00 0.00 H new ATOM 0 HA LEU A 120 6.363 1.184 -4.513 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.700 -0.536 -2.924 1.00 0.00 H new ATOM 0 HB3 LEU A 120 5.966 0.387 -1.628 1.00 0.00 H new ATOM 0 HG LEU A 120 3.747 0.100 -2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.455 -1.455 -4.539 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.426 -0.035 -4.997 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.223 -1.597 -4.690 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.519 -2.317 -2.229 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.289 -2.490 -2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.534 -1.525 -1.000 1.00 0.00 H new ATOM 382 N VAL A 121 4.467 2.845 -2.369 1.00 0.00 N ATOM 383 CA VAL A 121 3.260 3.655 -2.260 1.00 0.00 C ATOM 384 C VAL A 121 3.129 4.608 -3.442 1.00 0.00 C ATOM 385 O VAL A 121 2.068 4.706 -4.061 1.00 0.00 O ATOM 386 CB VAL A 121 3.249 4.471 -0.953 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.029 5.378 -0.901 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.287 3.544 0.253 1.00 0.00 C ATOM 0 H VAL A 121 5.009 2.778 -1.508 1.00 0.00 H new ATOM 0 HA VAL A 121 2.415 2.966 -2.258 1.00 0.00 H new ATOM 0 HB VAL A 121 4.140 5.099 -0.928 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.038 5.947 0.029 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.050 6.065 -1.747 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.124 4.773 -0.948 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.279 4.137 1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.415 2.890 0.237 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.194 2.941 0.220 1.00 0.00 H new ATOM 398 N THR A 122 4.214 5.311 -3.753 1.00 0.00 N ATOM 399 CA THR A 122 4.220 6.257 -4.861 1.00 0.00 C ATOM 400 C THR A 122 3.919 5.559 -6.182 1.00 0.00 C ATOM 401 O THR A 122 3.297 6.137 -7.074 1.00 0.00 O ATOM 402 CB THR A 122 5.575 6.981 -4.973 1.00 0.00 C ATOM 403 OG1 THR A 122 5.673 7.997 -3.969 1.00 0.00 O ATOM 404 CG2 THR A 122 5.743 7.605 -6.351 1.00 0.00 C ATOM 0 H THR A 122 5.100 5.242 -3.252 1.00 0.00 H new ATOM 0 HA THR A 122 3.440 6.990 -4.655 1.00 0.00 H new ATOM 0 HB THR A 122 6.367 6.247 -4.824 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.538 8.451 -4.046 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.707 8.111 -6.406 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.698 6.825 -7.111 1.00 0.00 H new ATOM 0 HG23 THR A 122 4.944 8.327 -6.523 1.00 0.00 H new ATOM 412 N HIS A 123 4.362 4.312 -6.302 1.00 0.00 N ATOM 413 CA HIS A 123 4.138 3.534 -7.515 1.00 0.00 C ATOM 414 C HIS A 123 2.667 3.154 -7.653 1.00 0.00 C ATOM 415 O HIS A 123 2.073 3.315 -8.719 1.00 0.00 O ATOM 416 CB HIS A 123 5.004 2.273 -7.505 1.00 0.00 C ATOM 417 CG HIS A 123 4.480 1.180 -8.385 1.00 0.00 C ATOM 418 ND1 HIS A 123 4.820 1.057 -9.716 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.638 0.155 -8.117 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.208 0.005 -10.229 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.484 -0.560 -9.280 1.00 0.00 N ATOM 0 H HIS A 123 4.878 3.818 -5.574 1.00 0.00 H new ATOM 0 HA HIS A 123 4.417 4.151 -8.369 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.013 2.533 -7.824 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.078 1.901 -6.483 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.174 -0.061 -7.166 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.286 -0.335 -11.251 1.00 0.00 H new ATOM 0 HE2 HIS A 123 2.905 -1.392 -9.392 1.00 0.00 H new ATOM 429 N GLN A 124 2.087 2.649 -6.569 1.00 0.00 N ATOM 430 CA GLN A 124 0.686 2.246 -6.571 1.00 0.00 C ATOM 431 C GLN A 124 -0.201 3.360 -7.116 1.00 0.00 C ATOM 432 O GLN A 124 -1.211 3.099 -7.770 1.00 0.00 O ATOM 433 CB GLN A 124 0.240 1.869 -5.157 1.00 0.00 C ATOM 434 CG GLN A 124 1.313 1.156 -4.350 1.00 0.00 C ATOM 435 CD GLN A 124 0.735 0.252 -3.279 1.00 0.00 C ATOM 436 OE1 GLN A 124 0.281 0.720 -2.235 1.00 0.00 O ATOM 437 NE2 GLN A 124 0.748 -1.051 -3.533 1.00 0.00 N ATOM 0 H GLN A 124 2.565 2.509 -5.679 1.00 0.00 H new ATOM 0 HA GLN A 124 0.586 1.376 -7.221 1.00 0.00 H new ATOM 0 HB2 GLN A 124 -0.061 2.773 -4.627 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.640 1.229 -5.221 1.00 0.00 H new ATOM 0 HG2 GLN A 124 1.935 0.565 -5.022 1.00 0.00 H new ATOM 0 HG3 GLN A 124 1.963 1.896 -3.883 1.00 0.00 H new ATOM 0 HE21 GLN A 124 1.134 -1.395 -4.412 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.372 -1.708 -2.849 1.00 0.00 H new ATOM 446 N ARG A 125 0.183 4.603 -6.843 1.00 0.00 N ATOM 447 CA ARG A 125 -0.578 5.757 -7.305 1.00 0.00 C ATOM 448 C ARG A 125 -0.854 5.662 -8.803 1.00 0.00 C ATOM 449 O ARG A 125 -1.767 6.307 -9.318 1.00 0.00 O ATOM 450 CB ARG A 125 0.178 7.050 -6.996 1.00 0.00 C ATOM 451 CG ARG A 125 0.532 7.212 -5.527 1.00 0.00 C ATOM 452 CD ARG A 125 1.191 8.556 -5.257 1.00 0.00 C ATOM 453 NE ARG A 125 0.976 9.005 -3.884 1.00 0.00 N ATOM 454 CZ ARG A 125 1.103 10.269 -3.496 1.00 0.00 C ATOM 455 NH1 ARG A 125 1.441 11.205 -4.373 1.00 0.00 N ATOM 456 NH2 ARG A 125 0.891 10.600 -2.229 1.00 0.00 N ATOM 0 H ARG A 125 1.017 4.836 -6.304 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.532 5.767 -6.777 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.094 7.076 -7.587 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.428 7.899 -7.311 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.370 7.120 -4.922 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.203 6.409 -5.223 1.00 0.00 H new ATOM 0 HD2 ARG A 125 2.261 8.480 -5.450 1.00 0.00 H new ATOM 0 HD3 ARG A 125 0.794 9.300 -5.948 1.00 0.00 H new ATOM 0 HE ARG A 125 0.714 8.310 -3.185 1.00 0.00 H new ATOM 0 HH11 ARG A 125 1.604 10.955 -5.348 1.00 0.00 H new ATOM 0 HH12 ARG A 125 1.538 12.175 -4.072 1.00 0.00 H new ATOM 0 HH21 ARG A 125 0.630 9.884 -1.551 1.00 0.00 H new ATOM 0 HH22 ARG A 125 0.989 11.571 -1.932 1.00 0.00 H new ATOM 470 N ILE A 126 -0.058 4.855 -9.496 1.00 0.00 N ATOM 471 CA ILE A 126 -0.217 4.675 -10.934 1.00 0.00 C ATOM 472 C ILE A 126 -1.441 3.823 -11.249 1.00 0.00 C ATOM 473 O ILE A 126 -2.085 4.002 -12.283 1.00 0.00 O ATOM 474 CB ILE A 126 1.028 4.019 -11.560 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.006 2.507 -11.326 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.296 4.631 -10.985 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.262 1.805 -11.794 1.00 0.00 C ATOM 0 H ILE A 126 0.704 4.315 -9.085 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.349 5.668 -11.364 1.00 0.00 H new ATOM 0 HB ILE A 126 1.015 4.202 -12.634 1.00 0.00 H new ATOM 0 HG12 ILE A 126 0.866 2.314 -10.262 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.147 2.080 -11.843 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.167 4.157 -11.438 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.313 5.700 -11.198 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.318 4.476 -9.906 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.177 0.736 -11.597 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.392 1.967 -12.864 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.123 2.205 -11.259 1.00 0.00 H new ATOM 489 N HIS A 127 -1.758 2.896 -10.351 1.00 0.00 N ATOM 490 CA HIS A 127 -2.907 2.016 -10.532 1.00 0.00 C ATOM 491 C HIS A 127 -4.209 2.759 -10.250 1.00 0.00 C ATOM 492 O HIS A 127 -5.138 2.735 -11.059 1.00 0.00 O ATOM 493 CB HIS A 127 -2.793 0.798 -9.616 1.00 0.00 C ATOM 494 CG HIS A 127 -1.713 -0.157 -10.021 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.847 -1.045 -11.067 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.474 -0.359 -9.514 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.737 -1.753 -11.186 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.112 -1.355 -10.256 1.00 0.00 N ATOM 0 H HIS A 127 -1.235 2.735 -9.490 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.917 1.681 -11.569 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.604 1.136 -8.597 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.747 0.271 -9.605 1.00 0.00 H new ATOM 0 HD2 HIS A 127 -0.029 0.165 -8.681 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.555 -2.525 -11.919 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.051 -1.727 -10.112 1.00 0.00 H new ATOM 506 N THR A 128 -4.272 3.419 -9.098 1.00 0.00 N ATOM 507 CA THR A 128 -5.460 4.167 -8.708 1.00 0.00 C ATOM 508 C THR A 128 -6.109 4.836 -9.915 1.00 0.00 C ATOM 509 O THR A 128 -7.324 4.767 -10.097 1.00 0.00 O ATOM 510 CB THR A 128 -5.128 5.243 -7.657 1.00 0.00 C ATOM 511 OG1 THR A 128 -4.211 6.196 -8.205 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.527 4.613 -6.410 1.00 0.00 C ATOM 0 H THR A 128 -3.513 3.450 -8.418 1.00 0.00 H new ATOM 0 HA THR A 128 -6.156 3.449 -8.274 1.00 0.00 H new ATOM 0 HB THR A 128 -6.054 5.748 -7.380 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.412 5.731 -8.531 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.301 5.392 -5.682 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.239 3.909 -5.979 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.610 4.086 -6.674 1.00 0.00 H new