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 180:sc= 0 USER MOD Set 2.1: A 107 CYS SG : rot 100:sc= -1.51 USER MOD Set 2.2: A 109 HIS : no HD1:sc= -0.0393 K(o=-5,f=-4.4) USER MOD Set 2.3: A 110 CYS SG : rot -51:sc= 0.0114 USER MOD Set 2.4: A 123 HIS : no HD1:sc= -3.08 K(o=-5,f=-7) USER MOD Set 2.5: A 124 GLN : amide:sc= -0.464 K(o=-5,f=-4.4) USER MOD Set 2.6: A 127 HIS : no HD1:sc= 0.0581 K(o=-5,f=-7.1) 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+ -141:sc= -0.08 (180deg=-2.04!) USER MOD Single : A 119 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 THR OG1 : rot -57:sc= 0.662 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.423 -9.336 -1.323 1.00 0.00 N ATOM 105 CA LYS A 103 10.655 -7.964 -0.887 1.00 0.00 C ATOM 106 C LYS A 103 9.633 -7.548 0.167 1.00 0.00 C ATOM 107 O LYS A 103 8.506 -8.040 0.201 1.00 0.00 O ATOM 108 CB LYS A 103 10.589 -7.009 -2.081 1.00 0.00 C ATOM 109 CG LYS A 103 11.849 -7.008 -2.929 1.00 0.00 C ATOM 110 CD LYS A 103 12.848 -5.971 -2.442 1.00 0.00 C ATOM 111 CE LYS A 103 14.217 -6.177 -3.071 1.00 0.00 C ATOM 112 NZ LYS A 103 14.313 -5.538 -4.413 1.00 0.00 N ATOM 0 HA LYS A 103 11.650 -7.914 -0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.740 -7.282 -2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.405 -5.998 -1.717 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.307 -7.997 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 103 11.589 -6.805 -3.968 1.00 0.00 H new ATOM 0 HD2 LYS A 103 12.483 -4.972 -2.682 1.00 0.00 H new ATOM 0 HD3 LYS A 103 12.933 -6.028 -1.357 1.00 0.00 H new ATOM 0 HE2 LYS A 103 14.984 -5.763 -2.416 1.00 0.00 H new ATOM 0 HE3 LYS A 103 14.418 -7.244 -3.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 15.261 -5.701 -4.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 13.598 -5.951 -5.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 14.147 -4.515 -4.323 1.00 0.00 H new ATOM 126 N PRO A 104 10.035 -6.618 1.046 1.00 0.00 N ATOM 127 CA PRO A 104 9.168 -6.114 2.116 1.00 0.00 C ATOM 128 C PRO A 104 8.026 -5.256 1.581 1.00 0.00 C ATOM 129 O PRO A 104 7.120 -4.878 2.323 1.00 0.00 O ATOM 130 CB PRO A 104 10.115 -5.270 2.972 1.00 0.00 C ATOM 131 CG PRO A 104 11.200 -4.854 2.039 1.00 0.00 C ATOM 132 CD PRO A 104 11.365 -5.987 1.065 1.00 0.00 C ATOM 0 HA PRO A 104 8.684 -6.923 2.663 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.603 -4.405 3.394 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.511 -5.845 3.809 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.938 -3.930 1.523 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.128 -4.665 2.579 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.654 -5.628 0.077 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.137 -6.686 1.389 1.00 0.00 H new ATOM 140 N PHE A 105 8.077 -4.951 0.288 1.00 0.00 N ATOM 141 CA PHE A 105 7.047 -4.137 -0.346 1.00 0.00 C ATOM 142 C PHE A 105 6.882 -4.516 -1.815 1.00 0.00 C ATOM 143 O PHE A 105 7.716 -4.175 -2.652 1.00 0.00 O ATOM 144 CB PHE A 105 7.396 -2.652 -0.228 1.00 0.00 C ATOM 145 CG PHE A 105 7.812 -2.242 1.156 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.862 -1.975 2.129 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.153 -2.126 1.485 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.242 -1.597 3.403 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.539 -1.749 2.758 1.00 0.00 C ATOM 150 CZ PHE A 105 8.582 -1.485 3.718 1.00 0.00 C ATOM 0 H PHE A 105 8.820 -5.255 -0.341 1.00 0.00 H new ATOM 0 HA PHE A 105 6.104 -4.324 0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.202 -2.420 -0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.533 -2.059 -0.530 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.813 -2.063 1.889 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.905 -2.332 0.738 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.492 -1.389 4.152 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.588 -1.661 3.001 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.881 -1.191 4.713 1.00 0.00 H new ATOM 160 N GLU A 106 5.799 -5.225 -2.119 1.00 0.00 N ATOM 161 CA GLU A 106 5.525 -5.652 -3.486 1.00 0.00 C ATOM 162 C GLU A 106 4.170 -5.131 -3.957 1.00 0.00 C ATOM 163 O GLU A 106 3.199 -5.118 -3.200 1.00 0.00 O ATOM 164 CB GLU A 106 5.559 -7.178 -3.583 1.00 0.00 C ATOM 165 CG GLU A 106 5.717 -7.694 -5.004 1.00 0.00 C ATOM 166 CD GLU A 106 6.119 -9.155 -5.053 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.708 -9.915 -4.151 1.00 0.00 O ATOM 168 OE2 GLU A 106 6.846 -9.538 -5.993 1.00 0.00 O ATOM 0 H GLU A 106 5.098 -5.515 -1.438 1.00 0.00 H new ATOM 0 HA GLU A 106 6.299 -5.237 -4.132 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.382 -7.554 -2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.639 -7.581 -3.159 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.778 -7.561 -5.541 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.468 -7.097 -5.522 1.00 0.00 H new ATOM 175 N CYS A 107 4.113 -4.701 -5.214 1.00 0.00 N ATOM 176 CA CYS A 107 2.879 -4.178 -5.788 1.00 0.00 C ATOM 177 C CYS A 107 2.042 -5.301 -6.394 1.00 0.00 C ATOM 178 O CYS A 107 1.983 -5.458 -7.614 1.00 0.00 O ATOM 179 CB CYS A 107 3.194 -3.128 -6.855 1.00 0.00 C ATOM 180 SG CYS A 107 1.736 -2.210 -7.447 1.00 0.00 S ATOM 0 H CYS A 107 4.907 -4.705 -5.854 1.00 0.00 H new ATOM 0 HA CYS A 107 2.304 -3.712 -4.988 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.917 -2.419 -6.450 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.670 -3.619 -7.704 1.00 0.00 H new ATOM 0 HG CYS A 107 1.682 -1.054 -6.856 1.00 0.00 H new ATOM 185 N THR A 108 1.396 -6.081 -5.533 1.00 0.00 N ATOM 186 CA THR A 108 0.563 -7.190 -5.982 1.00 0.00 C ATOM 187 C THR A 108 -0.181 -6.834 -7.265 1.00 0.00 C ATOM 188 O THR A 108 -0.342 -7.671 -8.153 1.00 0.00 O ATOM 189 CB THR A 108 -0.460 -7.597 -4.905 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.258 -8.688 -5.375 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.358 -6.424 -4.541 1.00 0.00 C ATOM 0 H THR A 108 1.434 -5.965 -4.520 1.00 0.00 H new ATOM 0 HA THR A 108 1.231 -8.030 -6.173 1.00 0.00 H new ATOM 0 HB THR A 108 0.087 -7.905 -4.014 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.905 -8.942 -4.684 1.00 0.00 H new ATOM 0 HG21 THR A 108 -2.072 -6.735 -3.779 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.750 -5.606 -4.156 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.896 -6.089 -5.428 1.00 0.00 H new ATOM 199 N HIS A 109 -0.632 -5.587 -7.355 1.00 0.00 N ATOM 200 CA HIS A 109 -1.359 -5.120 -8.531 1.00 0.00 C ATOM 201 C HIS A 109 -0.704 -5.630 -9.811 1.00 0.00 C ATOM 202 O HIS A 109 -1.331 -6.336 -10.602 1.00 0.00 O ATOM 203 CB HIS A 109 -1.417 -3.592 -8.547 1.00 0.00 C ATOM 204 CG HIS A 109 -2.136 -3.008 -7.370 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.510 -2.927 -7.292 1.00 0.00 N ATOM 206 CD2 HIS A 109 -1.663 -2.475 -6.219 1.00 0.00 C ATOM 207 CE1 HIS A 109 -3.851 -2.368 -6.145 1.00 0.00 C ATOM 208 NE2 HIS A 109 -2.749 -2.085 -5.475 1.00 0.00 N ATOM 0 H HIS A 109 -0.507 -4.882 -6.629 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.374 -5.514 -8.481 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.401 -3.198 -8.574 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.910 -3.265 -9.462 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -0.625 -2.375 -5.938 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -4.860 -2.175 -5.812 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -2.711 -1.648 -4.554 1.00 0.00 H new ATOM 216 N CYS A 110 0.558 -5.267 -10.010 1.00 0.00 N ATOM 217 CA CYS A 110 1.298 -5.685 -11.195 1.00 0.00 C ATOM 218 C CYS A 110 2.447 -6.616 -10.818 1.00 0.00 C ATOM 219 O CYS A 110 2.698 -7.614 -11.492 1.00 0.00 O ATOM 220 CB CYS A 110 1.839 -4.465 -11.941 1.00 0.00 C ATOM 221 SG CYS A 110 2.982 -3.440 -10.961 1.00 0.00 S ATOM 0 H CYS A 110 1.091 -4.683 -9.365 1.00 0.00 H new ATOM 0 HA CYS A 110 0.614 -6.227 -11.848 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.352 -4.802 -12.842 1.00 0.00 H new ATOM 0 HB3 CYS A 110 1.000 -3.848 -12.263 1.00 0.00 H new ATOM 0 HG CYS A 110 2.436 -3.154 -9.817 1.00 0.00 H new ATOM 226 N GLY A 111 3.142 -6.281 -9.735 1.00 0.00 N ATOM 227 CA GLY A 111 4.256 -7.096 -9.287 1.00 0.00 C ATOM 228 C GLY A 111 5.515 -6.283 -9.062 1.00 0.00 C ATOM 229 O GLY A 111 6.601 -6.840 -8.895 1.00 0.00 O ATOM 0 H GLY A 111 2.953 -5.460 -9.160 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.983 -7.601 -8.361 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.455 -7.872 -10.026 1.00 0.00 H new ATOM 233 N LYS A 112 5.373 -4.962 -9.061 1.00 0.00 N ATOM 234 CA LYS A 112 6.508 -4.070 -8.856 1.00 0.00 C ATOM 235 C LYS A 112 6.973 -4.106 -7.404 1.00 0.00 C ATOM 236 O LYS A 112 6.237 -3.718 -6.497 1.00 0.00 O ATOM 237 CB LYS A 112 6.135 -2.638 -9.248 1.00 0.00 C ATOM 238 CG LYS A 112 7.335 -1.760 -9.556 1.00 0.00 C ATOM 239 CD LYS A 112 7.759 -1.885 -11.010 1.00 0.00 C ATOM 240 CE LYS A 112 8.824 -0.861 -11.370 1.00 0.00 C ATOM 241 NZ LYS A 112 9.702 -1.338 -12.474 1.00 0.00 N ATOM 0 H LYS A 112 4.482 -4.485 -9.200 1.00 0.00 H new ATOM 0 HA LYS A 112 7.326 -4.412 -9.490 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.483 -2.667 -10.121 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.563 -2.186 -8.438 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.093 -0.721 -9.335 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.166 -2.038 -8.908 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.141 -2.889 -11.194 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.891 -1.751 -11.656 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.345 0.073 -11.665 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.431 -0.644 -10.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.414 -0.612 -12.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 10.179 -2.215 -12.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 9.127 -1.521 -13.321 1.00 0.00 H new ATOM 255 N SER A 113 8.199 -4.572 -7.191 1.00 0.00 N ATOM 256 CA SER A 113 8.761 -4.661 -5.848 1.00 0.00 C ATOM 257 C SER A 113 9.557 -3.404 -5.509 1.00 0.00 C ATOM 258 O SER A 113 9.925 -2.630 -6.393 1.00 0.00 O ATOM 259 CB SER A 113 9.659 -5.894 -5.728 1.00 0.00 C ATOM 260 OG SER A 113 10.902 -5.685 -6.375 1.00 0.00 O ATOM 0 H SER A 113 8.823 -4.894 -7.931 1.00 0.00 H new ATOM 0 HA SER A 113 7.936 -4.751 -5.141 1.00 0.00 H new ATOM 0 HB2 SER A 113 9.827 -6.124 -4.676 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.158 -6.757 -6.167 1.00 0.00 H new ATOM 0 HG SER A 113 11.458 -6.487 -6.282 1.00 0.00 H new ATOM 266 N PHE A 114 9.818 -3.207 -4.221 1.00 0.00 N ATOM 267 CA PHE A 114 10.569 -2.044 -3.763 1.00 0.00 C ATOM 268 C PHE A 114 11.320 -2.355 -2.471 1.00 0.00 C ATOM 269 O PHE A 114 11.138 -3.418 -1.876 1.00 0.00 O ATOM 270 CB PHE A 114 9.629 -0.856 -3.546 1.00 0.00 C ATOM 271 CG PHE A 114 8.947 -0.394 -4.802 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.810 -1.036 -5.265 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.444 0.682 -5.519 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.181 -0.613 -6.420 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.819 1.110 -6.675 1.00 0.00 C ATOM 276 CZ PHE A 114 7.686 0.462 -7.126 1.00 0.00 C ATOM 0 H PHE A 114 9.521 -3.837 -3.476 1.00 0.00 H new ATOM 0 HA PHE A 114 11.297 -1.787 -4.533 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.872 -1.131 -2.811 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.196 -0.026 -3.124 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.411 -1.877 -4.717 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.330 1.192 -5.171 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.295 -1.122 -6.771 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.216 1.950 -7.225 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.196 0.795 -8.029 1.00 0.00 H new ATOM 286 N ARG A 115 12.164 -1.422 -2.044 1.00 0.00 N ATOM 287 CA ARG A 115 12.944 -1.597 -0.825 1.00 0.00 C ATOM 288 C ARG A 115 12.204 -1.024 0.380 1.00 0.00 C ATOM 289 O ARG A 115 12.177 -1.631 1.451 1.00 0.00 O ATOM 290 CB ARG A 115 14.309 -0.922 -0.966 1.00 0.00 C ATOM 291 CG ARG A 115 15.275 -1.260 0.158 1.00 0.00 C ATOM 292 CD ARG A 115 16.699 -0.854 -0.190 1.00 0.00 C ATOM 293 NE ARG A 115 17.659 -1.313 0.810 1.00 0.00 N ATOM 294 CZ ARG A 115 18.863 -0.776 0.974 1.00 0.00 C ATOM 295 NH1 ARG A 115 19.252 0.233 0.207 1.00 0.00 N ATOM 296 NH2 ARG A 115 19.680 -1.249 1.906 1.00 0.00 N ATOM 0 H ARG A 115 12.325 -0.537 -2.524 1.00 0.00 H new ATOM 0 HA ARG A 115 13.089 -2.666 -0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.754 -1.216 -1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.169 0.158 -1.000 1.00 0.00 H new ATOM 0 HG2 ARG A 115 14.964 -0.753 1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.240 -2.331 0.360 1.00 0.00 H new ATOM 0 HD2 ARG A 115 16.965 -1.265 -1.164 1.00 0.00 H new ATOM 0 HD3 ARG A 115 16.756 0.231 -0.276 1.00 0.00 H new ATOM 0 HE ARG A 115 17.390 -2.088 1.416 1.00 0.00 H new ATOM 0 HH11 ARG A 115 18.626 0.599 -0.511 1.00 0.00 H new ATOM 0 HH12 ARG A 115 20.177 0.644 0.335 1.00 0.00 H new ATOM 0 HH21 ARG A 115 19.384 -2.026 2.497 1.00 0.00 H new ATOM 0 HH22 ARG A 115 20.604 -0.836 2.031 1.00 0.00 H new ATOM 310 N ALA A 116 11.605 0.149 0.198 1.00 0.00 N ATOM 311 CA ALA A 116 10.864 0.803 1.270 1.00 0.00 C ATOM 312 C ALA A 116 9.398 0.984 0.891 1.00 0.00 C ATOM 313 O ALA A 116 9.047 0.992 -0.289 1.00 0.00 O ATOM 314 CB ALA A 116 11.495 2.146 1.604 1.00 0.00 C ATOM 0 H ALA A 116 11.619 0.665 -0.681 1.00 0.00 H new ATOM 0 HA ALA A 116 10.908 0.164 2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.932 2.623 2.406 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.525 1.994 1.925 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.481 2.784 0.721 1.00 0.00 H new ATOM 320 N LYS A 117 8.545 1.129 1.900 1.00 0.00 N ATOM 321 CA LYS A 117 7.116 1.312 1.674 1.00 0.00 C ATOM 322 C LYS A 117 6.858 2.503 0.757 1.00 0.00 C ATOM 323 O LYS A 117 6.285 2.356 -0.321 1.00 0.00 O ATOM 324 CB LYS A 117 6.390 1.513 3.006 1.00 0.00 C ATOM 325 CG LYS A 117 4.880 1.593 2.869 1.00 0.00 C ATOM 326 CD LYS A 117 4.258 0.213 2.732 1.00 0.00 C ATOM 327 CE LYS A 117 2.748 0.295 2.576 1.00 0.00 C ATOM 328 NZ LYS A 117 2.346 0.474 1.153 1.00 0.00 N ATOM 0 H LYS A 117 8.819 1.123 2.883 1.00 0.00 H new ATOM 0 HA LYS A 117 6.732 0.414 1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.643 0.691 3.676 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.753 2.428 3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.461 2.097 3.740 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.624 2.196 1.998 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.687 -0.296 1.869 1.00 0.00 H new ATOM 0 HD3 LYS A 117 4.502 -0.386 3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.292 -0.613 2.971 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.366 1.126 3.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 1.546 1.136 1.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 3.148 0.855 0.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.064 -0.444 0.754 1.00 0.00 H new ATOM 342 N GLY A 118 7.286 3.684 1.194 1.00 0.00 N ATOM 343 CA GLY A 118 7.093 4.883 0.399 1.00 0.00 C ATOM 344 C GLY A 118 7.337 4.645 -1.078 1.00 0.00 C ATOM 345 O GLY A 118 6.424 4.769 -1.893 1.00 0.00 O ATOM 0 H GLY A 118 7.763 3.832 2.084 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.077 5.250 0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.766 5.663 0.754 1.00 0.00 H new ATOM 349 N ASN A 119 8.574 4.303 -1.425 1.00 0.00 N ATOM 350 CA ASN A 119 8.936 4.050 -2.814 1.00 0.00 C ATOM 351 C ASN A 119 7.809 3.330 -3.548 1.00 0.00 C ATOM 352 O ASN A 119 7.392 3.745 -4.630 1.00 0.00 O ATOM 353 CB ASN A 119 10.219 3.218 -2.886 1.00 0.00 C ATOM 354 CG ASN A 119 11.465 4.062 -2.703 1.00 0.00 C ATOM 355 OD1 ASN A 119 12.037 4.118 -1.614 1.00 0.00 O ATOM 356 ND2 ASN A 119 11.893 4.724 -3.772 1.00 0.00 N ATOM 0 H ASN A 119 9.342 4.195 -0.763 1.00 0.00 H new ATOM 0 HA ASN A 119 9.106 5.011 -3.299 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.191 2.445 -2.118 1.00 0.00 H new ATOM 0 HB3 ASN A 119 10.266 2.710 -3.849 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.727 5.308 -3.710 1.00 0.00 H new ATOM 0 HD22 ASN A 119 11.388 4.648 -4.655 1.00 0.00 H new ATOM 363 N LEU A 120 7.318 2.249 -2.951 1.00 0.00 N ATOM 364 CA LEU A 120 6.237 1.471 -3.546 1.00 0.00 C ATOM 365 C LEU A 120 4.944 2.279 -3.590 1.00 0.00 C ATOM 366 O LEU A 120 4.287 2.363 -4.627 1.00 0.00 O ATOM 367 CB LEU A 120 6.018 0.179 -2.757 1.00 0.00 C ATOM 368 CG LEU A 120 4.684 -0.531 -2.988 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.524 -0.904 -4.454 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.577 -1.767 -2.107 1.00 0.00 C ATOM 0 H LEU A 120 7.651 1.892 -2.056 1.00 0.00 H new ATOM 0 HA LEU A 120 6.522 1.222 -4.568 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.823 -0.514 -3.003 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.106 0.406 -1.695 1.00 0.00 H new ATOM 0 HG LEU A 120 3.880 0.153 -2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.569 -1.408 -4.599 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.554 -0.001 -5.064 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.334 -1.570 -4.751 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.621 -2.259 -2.285 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.389 -2.454 -2.344 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.644 -1.474 -1.059 1.00 0.00 H new ATOM 382 N VAL A 121 4.585 2.874 -2.457 1.00 0.00 N ATOM 383 CA VAL A 121 3.373 3.678 -2.366 1.00 0.00 C ATOM 384 C VAL A 121 3.259 4.636 -3.546 1.00 0.00 C ATOM 385 O VAL A 121 2.213 4.727 -4.189 1.00 0.00 O ATOM 386 CB VAL A 121 3.333 4.487 -1.056 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.095 5.371 -1.012 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.377 3.557 0.146 1.00 0.00 C ATOM 0 H VAL A 121 5.117 2.814 -1.589 1.00 0.00 H new ATOM 0 HA VAL A 121 2.532 2.985 -2.382 1.00 0.00 H new ATOM 0 HB VAL A 121 4.212 5.131 -1.020 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.084 5.935 -0.079 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.112 6.063 -1.854 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.202 4.749 -1.071 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.348 4.146 1.063 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.519 2.886 0.118 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.296 2.972 0.120 1.00 0.00 H new ATOM 398 N THR A 122 4.344 5.351 -3.828 1.00 0.00 N ATOM 399 CA THR A 122 4.367 6.304 -4.930 1.00 0.00 C ATOM 400 C THR A 122 4.094 5.611 -6.261 1.00 0.00 C ATOM 401 O THR A 122 3.495 6.195 -7.164 1.00 0.00 O ATOM 402 CB THR A 122 5.721 7.034 -5.014 1.00 0.00 C ATOM 403 OG1 THR A 122 5.800 8.038 -3.995 1.00 0.00 O ATOM 404 CG2 THR A 122 5.906 7.676 -6.380 1.00 0.00 C ATOM 0 H THR A 122 5.219 5.288 -3.307 1.00 0.00 H new ATOM 0 HA THR A 122 3.581 7.033 -4.734 1.00 0.00 H new ATOM 0 HB THR A 122 6.514 6.301 -4.864 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.664 8.496 -4.054 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.869 8.185 -6.415 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.874 6.906 -7.151 1.00 0.00 H new ATOM 0 HG23 THR A 122 5.107 8.397 -6.554 1.00 0.00 H new ATOM 412 N HIS A 123 4.535 4.363 -6.375 1.00 0.00 N ATOM 413 CA HIS A 123 4.336 3.590 -7.596 1.00 0.00 C ATOM 414 C HIS A 123 2.870 3.203 -7.761 1.00 0.00 C ATOM 415 O HIS A 123 2.293 3.365 -8.836 1.00 0.00 O ATOM 416 CB HIS A 123 5.208 2.334 -7.577 1.00 0.00 C ATOM 417 CG HIS A 123 4.717 1.251 -8.488 1.00 0.00 C ATOM 418 ND1 HIS A 123 5.060 1.177 -9.821 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.907 0.193 -8.250 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.480 0.121 -10.365 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.775 -0.493 -9.432 1.00 0.00 N ATOM 0 H HIS A 123 5.033 3.865 -5.637 1.00 0.00 H new ATOM 0 HA HIS A 123 4.627 4.212 -8.442 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.225 2.603 -7.861 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.253 1.948 -6.559 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.450 -0.064 -7.306 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.568 -0.187 -11.396 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.222 -1.339 -9.568 1.00 0.00 H new ATOM 429 N GLN A 124 2.273 2.692 -6.689 1.00 0.00 N ATOM 430 CA GLN A 124 0.874 2.281 -6.717 1.00 0.00 C ATOM 431 C GLN A 124 -0.011 3.401 -7.253 1.00 0.00 C ATOM 432 O GLN A 124 -1.035 3.146 -7.888 1.00 0.00 O ATOM 433 CB GLN A 124 0.412 1.876 -5.316 1.00 0.00 C ATOM 434 CG GLN A 124 1.480 1.159 -4.507 1.00 0.00 C ATOM 435 CD GLN A 124 0.895 0.205 -3.484 1.00 0.00 C ATOM 436 OE1 GLN A 124 0.278 -0.801 -3.837 1.00 0.00 O ATOM 437 NE2 GLN A 124 1.087 0.515 -2.207 1.00 0.00 N ATOM 0 H GLN A 124 2.736 2.553 -5.791 1.00 0.00 H new ATOM 0 HA GLN A 124 0.786 1.423 -7.383 1.00 0.00 H new ATOM 0 HB2 GLN A 124 0.096 2.768 -4.775 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.461 1.229 -5.403 1.00 0.00 H new ATOM 0 HG2 GLN A 124 2.132 0.606 -5.183 1.00 0.00 H new ATOM 0 HG3 GLN A 124 2.101 1.896 -3.998 1.00 0.00 H new ATOM 0 HE21 GLN A 124 1.604 1.358 -1.959 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.717 -0.090 -1.474 1.00 0.00 H new ATOM 446 N ARG A 125 0.389 4.641 -6.993 1.00 0.00 N ATOM 447 CA ARG A 125 -0.370 5.800 -7.448 1.00 0.00 C ATOM 448 C ARG A 125 -0.621 5.729 -8.951 1.00 0.00 C ATOM 449 O ARG A 125 -1.539 6.367 -9.468 1.00 0.00 O ATOM 450 CB ARG A 125 0.376 7.091 -7.105 1.00 0.00 C ATOM 451 CG ARG A 125 0.719 7.224 -5.631 1.00 0.00 C ATOM 452 CD ARG A 125 1.474 8.513 -5.348 1.00 0.00 C ATOM 453 NE ARG A 125 0.578 9.661 -5.246 1.00 0.00 N ATOM 454 CZ ARG A 125 0.994 10.923 -5.270 1.00 0.00 C ATOM 455 NH1 ARG A 125 2.286 11.196 -5.391 1.00 0.00 N ATOM 456 NH2 ARG A 125 0.117 11.914 -5.172 1.00 0.00 N ATOM 0 H ARG A 125 1.234 4.869 -6.470 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.332 5.797 -6.936 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.296 7.135 -7.688 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.233 7.943 -7.406 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.196 7.200 -5.040 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.322 6.372 -5.319 1.00 0.00 H new ATOM 0 HD2 ARG A 125 2.035 8.408 -4.420 1.00 0.00 H new ATOM 0 HD3 ARG A 125 2.200 8.689 -6.141 1.00 0.00 H new ATOM 0 HE ARG A 125 -0.422 9.485 -5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 125 2.963 10.437 -5.466 1.00 0.00 H new ATOM 0 HH12 ARG A 125 2.603 12.165 -5.409 1.00 0.00 H new ATOM 0 HH21 ARG A 125 -0.877 11.708 -5.078 1.00 0.00 H new ATOM 0 HH22 ARG A 125 0.437 12.882 -5.191 1.00 0.00 H new ATOM 470 N ILE A 126 0.200 4.949 -9.647 1.00 0.00 N ATOM 471 CA ILE A 126 0.065 4.795 -11.090 1.00 0.00 C ATOM 472 C ILE A 126 -1.145 3.935 -11.441 1.00 0.00 C ATOM 473 O ILE A 126 -1.751 4.101 -12.500 1.00 0.00 O ATOM 474 CB ILE A 126 1.326 4.162 -11.708 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.315 2.646 -11.504 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.579 4.775 -11.100 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.607 1.972 -11.911 1.00 0.00 C ATOM 0 H ILE A 126 0.965 4.415 -9.235 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.071 5.795 -11.503 1.00 0.00 H new ATOM 0 HB ILE A 126 1.329 4.365 -12.779 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.117 2.430 -10.454 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.494 2.216 -12.078 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.462 4.317 -11.547 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.590 5.848 -11.293 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.585 4.600 -10.024 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.527 0.899 -11.739 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.796 2.157 -12.968 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.429 2.374 -11.319 1.00 0.00 H new ATOM 489 N HIS A 127 -1.492 3.018 -10.544 1.00 0.00 N ATOM 490 CA HIS A 127 -2.632 2.134 -10.757 1.00 0.00 C ATOM 491 C HIS A 127 -3.938 2.831 -10.386 1.00 0.00 C ATOM 492 O HIS A 127 -4.892 2.840 -11.165 1.00 0.00 O ATOM 493 CB HIS A 127 -2.473 0.854 -9.935 1.00 0.00 C ATOM 494 CG HIS A 127 -1.362 -0.030 -10.412 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.464 -0.830 -11.531 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.119 -0.235 -9.917 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.332 -1.490 -11.701 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.500 -1.147 -10.735 1.00 0.00 N ATOM 0 H HIS A 127 -1.000 2.868 -9.663 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.666 1.876 -11.815 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.292 1.121 -8.894 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.408 0.295 -9.963 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.307 0.232 -9.041 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.123 -2.191 -12.495 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.449 -1.502 -10.616 1.00 0.00 H new ATOM 506 N THR A 128 -3.973 3.414 -9.192 1.00 0.00 N ATOM 507 CA THR A 128 -5.161 4.112 -8.718 1.00 0.00 C ATOM 508 C THR A 128 -5.894 4.794 -9.867 1.00 0.00 C ATOM 509 O THR A 128 -5.272 5.294 -10.803 1.00 0.00 O ATOM 510 CB THR A 128 -4.806 5.167 -7.653 1.00 0.00 C ATOM 511 OG1 THR A 128 -3.954 6.168 -8.220 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.114 4.521 -6.462 1.00 0.00 C ATOM 0 H THR A 128 -3.192 3.416 -8.536 1.00 0.00 H new ATOM 0 HA THR A 128 -5.811 3.360 -8.271 1.00 0.00 H new ATOM 0 HB THR A 128 -5.731 5.630 -7.309 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.150 5.744 -8.585 1.00 0.00 H new ATOM 0 HG21 THR A 128 -3.873 5.285 -5.723 1.00 0.00 H new ATOM 0 HG22 THR A 128 -4.776 3.780 -6.015 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.197 4.035 -6.794 1.00 0.00 H new