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= -1.83 USER MOD Set 1.2: A 110 CYS SG : rot -51:sc= -0.087 USER MOD Set 1.3: A 123 HIS : no HD1:sc= -2.88 K(o=-5.1,f=-6.2) USER MOD Set 1.4: A 124 GLN : amide:sc= -0.0492 X(o=-5.1,f=-5.1) USER MOD Set 1.5: A 127 HIS : no HD1:sc= -0.25 K(o=-5.1,f=-6.9) 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 109 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.51) USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 113 SER OG : rot -160:sc= 0 USER MOD Single : A 117 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000803) USER MOD Single : A 119 ASN : amide:sc= -0.375 K(o=-0.38,f=-1.8!) USER MOD Single : A 122 THR OG1 : rot 180:sc= 0 USER MOD Single : A 128 THR OG1 : rot -56:sc= 0.711 USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 103 10.349 -9.332 -1.479 1.00 0.00 N ATOM 105 CA LYS A 103 10.681 -8.014 -0.950 1.00 0.00 C ATOM 106 C LYS A 103 9.691 -7.597 0.132 1.00 0.00 C ATOM 107 O LYS A 103 8.573 -8.106 0.214 1.00 0.00 O ATOM 108 CB LYS A 103 10.689 -6.977 -2.076 1.00 0.00 C ATOM 109 CG LYS A 103 12.043 -6.817 -2.745 1.00 0.00 C ATOM 110 CD LYS A 103 12.271 -7.882 -3.805 1.00 0.00 C ATOM 111 CE LYS A 103 13.750 -8.049 -4.119 1.00 0.00 C ATOM 112 NZ LYS A 103 13.968 -8.624 -5.475 1.00 0.00 N ATOM 0 HA LYS A 103 11.675 -8.068 -0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 103 9.953 -7.263 -2.828 1.00 0.00 H new ATOM 0 HB3 LYS A 103 10.376 -6.014 -1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 103 12.110 -5.829 -3.200 1.00 0.00 H new ATOM 0 HG3 LYS A 103 12.830 -6.876 -1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 103 11.861 -8.832 -3.462 1.00 0.00 H new ATOM 0 HD3 LYS A 103 11.733 -7.613 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 103 14.247 -7.081 -4.051 1.00 0.00 H new ATOM 0 HE3 LYS A 103 14.209 -8.697 -3.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 103 14.988 -8.722 -5.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 103 13.515 -9.559 -5.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 103 13.553 -7.994 -6.190 1.00 0.00 H new ATOM 126 N PRO A 104 10.109 -6.648 0.983 1.00 0.00 N ATOM 127 CA PRO A 104 9.273 -6.140 2.075 1.00 0.00 C ATOM 128 C PRO A 104 8.100 -5.308 1.568 1.00 0.00 C ATOM 129 O PRO A 104 7.151 -5.041 2.305 1.00 0.00 O ATOM 130 CB PRO A 104 10.237 -5.269 2.884 1.00 0.00 C ATOM 131 CG PRO A 104 11.282 -4.852 1.908 1.00 0.00 C ATOM 132 CD PRO A 104 11.429 -5.997 0.945 1.00 0.00 C ATOM 0 HA PRO A 104 8.820 -6.947 2.651 1.00 0.00 H new ATOM 0 HB2 PRO A 104 9.727 -4.405 3.311 1.00 0.00 H new ATOM 0 HB3 PRO A 104 10.671 -5.825 3.715 1.00 0.00 H new ATOM 0 HG2 PRO A 104 10.989 -3.940 1.388 1.00 0.00 H new ATOM 0 HG3 PRO A 104 12.225 -4.642 2.412 1.00 0.00 H new ATOM 0 HD2 PRO A 104 11.676 -5.649 -0.058 1.00 0.00 H new ATOM 0 HD3 PRO A 104 12.222 -6.679 1.250 1.00 0.00 H new ATOM 140 N PHE A 105 8.173 -4.899 0.306 1.00 0.00 N ATOM 141 CA PHE A 105 7.117 -4.096 -0.300 1.00 0.00 C ATOM 142 C PHE A 105 6.935 -4.457 -1.771 1.00 0.00 C ATOM 143 O PHE A 105 7.755 -4.097 -2.615 1.00 0.00 O ATOM 144 CB PHE A 105 7.439 -2.606 -0.165 1.00 0.00 C ATOM 145 CG PHE A 105 7.873 -2.210 1.217 1.00 0.00 C ATOM 146 CD1 PHE A 105 6.935 -1.924 2.197 1.00 0.00 C ATOM 147 CD2 PHE A 105 9.218 -2.123 1.538 1.00 0.00 C ATOM 148 CE1 PHE A 105 7.332 -1.558 3.469 1.00 0.00 C ATOM 149 CE2 PHE A 105 9.621 -1.758 2.809 1.00 0.00 C ATOM 150 CZ PHE A 105 8.676 -1.476 3.776 1.00 0.00 C ATOM 0 H PHE A 105 8.952 -5.110 -0.317 1.00 0.00 H new ATOM 0 HA PHE A 105 6.186 -4.309 0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 105 8.226 -2.347 -0.873 1.00 0.00 H new ATOM 0 HB3 PHE A 105 6.559 -2.026 -0.441 1.00 0.00 H new ATOM 0 HD1 PHE A 105 5.882 -1.988 1.964 1.00 0.00 H new ATOM 0 HD2 PHE A 105 9.961 -2.343 0.786 1.00 0.00 H new ATOM 0 HE1 PHE A 105 6.591 -1.336 4.223 1.00 0.00 H new ATOM 0 HE2 PHE A 105 10.673 -1.693 3.045 1.00 0.00 H new ATOM 0 HZ PHE A 105 8.987 -1.192 4.770 1.00 0.00 H new ATOM 160 N GLU A 106 5.854 -5.171 -2.069 1.00 0.00 N ATOM 161 CA GLU A 106 5.565 -5.583 -3.438 1.00 0.00 C ATOM 162 C GLU A 106 4.189 -5.089 -3.875 1.00 0.00 C ATOM 163 O GLU A 106 3.236 -5.099 -3.095 1.00 0.00 O ATOM 164 CB GLU A 106 5.635 -7.106 -3.563 1.00 0.00 C ATOM 165 CG GLU A 106 5.745 -7.595 -4.997 1.00 0.00 C ATOM 166 CD GLU A 106 6.257 -9.019 -5.090 1.00 0.00 C ATOM 167 OE1 GLU A 106 5.454 -9.954 -4.891 1.00 0.00 O ATOM 168 OE2 GLU A 106 7.463 -9.198 -5.363 1.00 0.00 O ATOM 0 H GLU A 106 5.165 -5.476 -1.382 1.00 0.00 H new ATOM 0 HA GLU A 106 6.317 -5.138 -4.090 1.00 0.00 H new ATOM 0 HB2 GLU A 106 6.493 -7.469 -2.997 1.00 0.00 H new ATOM 0 HB3 GLU A 106 4.745 -7.541 -3.107 1.00 0.00 H new ATOM 0 HG2 GLU A 106 4.767 -7.533 -5.474 1.00 0.00 H new ATOM 0 HG3 GLU A 106 6.413 -6.936 -5.552 1.00 0.00 H new ATOM 175 N CYS A 107 4.092 -4.657 -5.128 1.00 0.00 N ATOM 176 CA CYS A 107 2.834 -4.158 -5.671 1.00 0.00 C ATOM 177 C CYS A 107 1.995 -5.300 -6.236 1.00 0.00 C ATOM 178 O CYS A 107 1.859 -5.444 -7.452 1.00 0.00 O ATOM 179 CB CYS A 107 3.101 -3.119 -6.761 1.00 0.00 C ATOM 180 SG CYS A 107 1.634 -2.154 -7.245 1.00 0.00 S ATOM 0 H CYS A 107 4.870 -4.642 -5.787 1.00 0.00 H new ATOM 0 HA CYS A 107 2.278 -3.688 -4.860 1.00 0.00 H new ATOM 0 HB2 CYS A 107 3.874 -2.434 -6.413 1.00 0.00 H new ATOM 0 HB3 CYS A 107 3.496 -3.625 -7.642 1.00 0.00 H new ATOM 0 HG CYS A 107 1.548 -1.092 -6.500 1.00 0.00 H new ATOM 185 N THR A 108 1.432 -6.111 -5.345 1.00 0.00 N ATOM 186 CA THR A 108 0.607 -7.241 -5.754 1.00 0.00 C ATOM 187 C THR A 108 -0.176 -6.920 -7.022 1.00 0.00 C ATOM 188 O THR A 108 -0.343 -7.773 -7.893 1.00 0.00 O ATOM 189 CB THR A 108 -0.381 -7.645 -4.643 1.00 0.00 C ATOM 190 OG1 THR A 108 -1.156 -8.773 -5.064 1.00 0.00 O ATOM 191 CG2 THR A 108 -1.307 -6.490 -4.294 1.00 0.00 C ATOM 0 H THR A 108 1.533 -6.006 -4.335 1.00 0.00 H new ATOM 0 HA THR A 108 1.284 -8.073 -5.949 1.00 0.00 H new ATOM 0 HB THR A 108 0.194 -7.909 -3.755 1.00 0.00 H new ATOM 0 HG1 THR A 108 -1.781 -9.025 -4.352 1.00 0.00 H new ATOM 0 HG21 THR A 108 -1.995 -6.800 -3.507 1.00 0.00 H new ATOM 0 HG22 THR A 108 -0.716 -5.642 -3.946 1.00 0.00 H new ATOM 0 HG23 THR A 108 -1.874 -6.199 -5.178 1.00 0.00 H new ATOM 199 N HIS A 109 -0.654 -5.683 -7.120 1.00 0.00 N ATOM 200 CA HIS A 109 -1.419 -5.249 -8.283 1.00 0.00 C ATOM 201 C HIS A 109 -0.784 -5.762 -9.573 1.00 0.00 C ATOM 202 O HIS A 109 -1.412 -6.496 -10.336 1.00 0.00 O ATOM 203 CB HIS A 109 -1.511 -3.723 -8.319 1.00 0.00 C ATOM 204 CG HIS A 109 -2.647 -3.173 -7.511 1.00 0.00 C ATOM 205 ND1 HIS A 109 -3.862 -3.813 -7.389 1.00 0.00 N ATOM 206 CD2 HIS A 109 -2.746 -2.037 -6.782 1.00 0.00 C ATOM 207 CE1 HIS A 109 -4.660 -3.093 -6.620 1.00 0.00 C ATOM 208 NE2 HIS A 109 -4.006 -2.011 -6.239 1.00 0.00 N ATOM 0 H HIS A 109 -0.525 -4.964 -6.408 1.00 0.00 H new ATOM 0 HA HIS A 109 -2.423 -5.665 -8.202 1.00 0.00 H new ATOM 0 HB2 HIS A 109 -0.576 -3.302 -7.950 1.00 0.00 H new ATOM 0 HB3 HIS A 109 -1.621 -3.398 -9.354 1.00 0.00 H new ATOM 0 HD2 HIS A 109 -1.977 -1.290 -6.652 1.00 0.00 H new ATOM 0 HE1 HIS A 109 -5.674 -3.346 -6.349 1.00 0.00 H new ATOM 0 HE2 HIS A 109 -4.377 -1.275 -5.638 1.00 0.00 H new ATOM 216 N CYS A 110 0.463 -5.370 -9.809 1.00 0.00 N ATOM 217 CA CYS A 110 1.183 -5.788 -11.006 1.00 0.00 C ATOM 218 C CYS A 110 2.340 -6.718 -10.648 1.00 0.00 C ATOM 219 O CYS A 110 2.555 -7.738 -11.301 1.00 0.00 O ATOM 220 CB CYS A 110 1.711 -4.568 -11.762 1.00 0.00 C ATOM 221 SG CYS A 110 2.812 -3.502 -10.778 1.00 0.00 S ATOM 0 H CYS A 110 0.997 -4.763 -9.187 1.00 0.00 H new ATOM 0 HA CYS A 110 0.488 -6.331 -11.646 1.00 0.00 H new ATOM 0 HB2 CYS A 110 2.248 -4.907 -12.648 1.00 0.00 H new ATOM 0 HB3 CYS A 110 0.865 -3.975 -12.110 1.00 0.00 H new ATOM 0 HG CYS A 110 2.240 -3.215 -9.646 1.00 0.00 H new ATOM 226 N GLY A 111 3.081 -6.356 -9.605 1.00 0.00 N ATOM 227 CA GLY A 111 4.206 -7.167 -9.178 1.00 0.00 C ATOM 228 C GLY A 111 5.477 -6.357 -9.017 1.00 0.00 C ATOM 229 O GLY A 111 6.576 -6.911 -8.985 1.00 0.00 O ATOM 0 H GLY A 111 2.922 -5.516 -9.049 1.00 0.00 H new ATOM 0 HA2 GLY A 111 3.964 -7.649 -8.231 1.00 0.00 H new ATOM 0 HA3 GLY A 111 4.375 -7.961 -9.906 1.00 0.00 H new ATOM 233 N LYS A 112 5.329 -5.040 -8.915 1.00 0.00 N ATOM 234 CA LYS A 112 6.473 -4.151 -8.756 1.00 0.00 C ATOM 235 C LYS A 112 6.982 -4.170 -7.319 1.00 0.00 C ATOM 236 O LYS A 112 6.278 -3.760 -6.396 1.00 0.00 O ATOM 237 CB LYS A 112 6.094 -2.723 -9.155 1.00 0.00 C ATOM 238 CG LYS A 112 7.288 -1.850 -9.500 1.00 0.00 C ATOM 239 CD LYS A 112 7.656 -1.962 -10.970 1.00 0.00 C ATOM 240 CE LYS A 112 8.684 -0.915 -11.369 1.00 0.00 C ATOM 241 NZ LYS A 112 9.415 -1.299 -12.608 1.00 0.00 N ATOM 0 H LYS A 112 4.427 -4.565 -8.940 1.00 0.00 H new ATOM 0 HA LYS A 112 7.270 -4.505 -9.409 1.00 0.00 H new ATOM 0 HB2 LYS A 112 5.422 -2.761 -10.013 1.00 0.00 H new ATOM 0 HB3 LYS A 112 5.541 -2.261 -8.337 1.00 0.00 H new ATOM 0 HG2 LYS A 112 7.062 -0.811 -9.259 1.00 0.00 H new ATOM 0 HG3 LYS A 112 8.141 -2.141 -8.887 1.00 0.00 H new ATOM 0 HD2 LYS A 112 8.052 -2.957 -11.172 1.00 0.00 H new ATOM 0 HD3 LYS A 112 6.760 -1.845 -11.580 1.00 0.00 H new ATOM 0 HE2 LYS A 112 8.186 0.042 -11.523 1.00 0.00 H new ATOM 0 HE3 LYS A 112 9.396 -0.777 -10.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 10.106 -0.560 -12.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 9.911 -2.200 -12.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 8.739 -1.406 -13.391 1.00 0.00 H new ATOM 255 N SER A 113 8.209 -4.647 -7.136 1.00 0.00 N ATOM 256 CA SER A 113 8.810 -4.722 -5.810 1.00 0.00 C ATOM 257 C SER A 113 9.567 -3.438 -5.484 1.00 0.00 C ATOM 258 O SER A 113 9.885 -2.648 -6.373 1.00 0.00 O ATOM 259 CB SER A 113 9.756 -5.921 -5.723 1.00 0.00 C ATOM 260 OG SER A 113 10.968 -5.666 -6.413 1.00 0.00 O ATOM 0 H SER A 113 8.806 -4.987 -7.890 1.00 0.00 H new ATOM 0 HA SER A 113 8.009 -4.847 -5.081 1.00 0.00 H new ATOM 0 HB2 SER A 113 9.969 -6.145 -4.678 1.00 0.00 H new ATOM 0 HB3 SER A 113 9.272 -6.802 -6.145 1.00 0.00 H new ATOM 0 HG SER A 113 11.412 -6.515 -6.619 1.00 0.00 H new ATOM 266 N PHE A 114 9.853 -3.236 -4.202 1.00 0.00 N ATOM 267 CA PHE A 114 10.572 -2.048 -3.757 1.00 0.00 C ATOM 268 C PHE A 114 11.361 -2.336 -2.483 1.00 0.00 C ATOM 269 O PHE A 114 11.264 -3.421 -1.911 1.00 0.00 O ATOM 270 CB PHE A 114 9.595 -0.896 -3.515 1.00 0.00 C ATOM 271 CG PHE A 114 8.892 -0.435 -4.760 1.00 0.00 C ATOM 272 CD1 PHE A 114 7.770 -1.102 -5.226 1.00 0.00 C ATOM 273 CD2 PHE A 114 9.353 0.666 -5.464 1.00 0.00 C ATOM 274 CE1 PHE A 114 7.122 -0.680 -6.371 1.00 0.00 C ATOM 275 CE2 PHE A 114 8.709 1.092 -6.611 1.00 0.00 C ATOM 276 CZ PHE A 114 7.591 0.419 -7.064 1.00 0.00 C ATOM 0 H PHE A 114 9.598 -3.880 -3.453 1.00 0.00 H new ATOM 0 HA PHE A 114 11.273 -1.762 -4.541 1.00 0.00 H new ATOM 0 HB2 PHE A 114 8.851 -1.209 -2.782 1.00 0.00 H new ATOM 0 HB3 PHE A 114 10.137 -0.056 -3.081 1.00 0.00 H new ATOM 0 HD1 PHE A 114 7.398 -1.961 -4.688 1.00 0.00 H new ATOM 0 HD2 PHE A 114 10.225 1.197 -5.113 1.00 0.00 H new ATOM 0 HE1 PHE A 114 6.249 -1.209 -6.724 1.00 0.00 H new ATOM 0 HE2 PHE A 114 9.080 1.950 -7.152 1.00 0.00 H new ATOM 0 HZ PHE A 114 7.085 0.751 -7.958 1.00 0.00 H new ATOM 286 N ARG A 115 12.144 -1.355 -2.045 1.00 0.00 N ATOM 287 CA ARG A 115 12.953 -1.503 -0.841 1.00 0.00 C ATOM 288 C ARG A 115 12.193 -1.009 0.387 1.00 0.00 C ATOM 289 O ARG A 115 12.149 -1.684 1.415 1.00 0.00 O ATOM 290 CB ARG A 115 14.266 -0.732 -0.985 1.00 0.00 C ATOM 291 CG ARG A 115 15.404 -1.307 -0.157 1.00 0.00 C ATOM 292 CD ARG A 115 16.074 -2.474 -0.866 1.00 0.00 C ATOM 293 NE ARG A 115 16.804 -3.333 0.063 1.00 0.00 N ATOM 294 CZ ARG A 115 17.773 -4.161 -0.309 1.00 0.00 C ATOM 295 NH1 ARG A 115 18.128 -4.242 -1.584 1.00 0.00 N ATOM 296 NH2 ARG A 115 18.390 -4.911 0.595 1.00 0.00 N ATOM 0 H ARG A 115 12.235 -0.450 -2.506 1.00 0.00 H new ATOM 0 HA ARG A 115 13.174 -2.562 -0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 115 14.560 -0.724 -2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 115 14.103 0.305 -0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 115 16.141 -0.529 0.041 1.00 0.00 H new ATOM 0 HG3 ARG A 115 15.022 -1.637 0.809 1.00 0.00 H new ATOM 0 HD2 ARG A 115 15.319 -3.063 -1.387 1.00 0.00 H new ATOM 0 HD3 ARG A 115 16.760 -2.093 -1.623 1.00 0.00 H new ATOM 0 HE ARG A 115 16.556 -3.295 1.052 1.00 0.00 H new ATOM 0 HH11 ARG A 115 17.656 -3.667 -2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 115 18.873 -4.879 -1.867 1.00 0.00 H new ATOM 0 HH21 ARG A 115 18.120 -4.852 1.577 1.00 0.00 H new ATOM 0 HH22 ARG A 115 19.134 -5.547 0.308 1.00 0.00 H new ATOM 310 N ALA A 116 11.597 0.173 0.272 1.00 0.00 N ATOM 311 CA ALA A 116 10.839 0.757 1.372 1.00 0.00 C ATOM 312 C ALA A 116 9.358 0.864 1.021 1.00 0.00 C ATOM 313 O ALA A 116 8.955 0.586 -0.108 1.00 0.00 O ATOM 314 CB ALA A 116 11.398 2.124 1.732 1.00 0.00 C ATOM 0 H ALA A 116 11.624 0.745 -0.572 1.00 0.00 H new ATOM 0 HA ALA A 116 10.935 0.100 2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 116 10.822 2.548 2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 116 12.441 2.023 2.033 1.00 0.00 H new ATOM 0 HB3 ALA A 116 11.333 2.783 0.866 1.00 0.00 H new ATOM 320 N LYS A 117 8.552 1.269 1.997 1.00 0.00 N ATOM 321 CA LYS A 117 7.116 1.415 1.792 1.00 0.00 C ATOM 322 C LYS A 117 6.814 2.597 0.876 1.00 0.00 C ATOM 323 O LYS A 117 6.102 2.458 -0.118 1.00 0.00 O ATOM 324 CB LYS A 117 6.405 1.601 3.135 1.00 0.00 C ATOM 325 CG LYS A 117 4.893 1.691 3.015 1.00 0.00 C ATOM 326 CD LYS A 117 4.244 0.321 3.118 1.00 0.00 C ATOM 327 CE LYS A 117 2.848 0.319 2.513 1.00 0.00 C ATOM 328 NZ LYS A 117 1.922 1.219 3.254 1.00 0.00 N ATOM 0 H LYS A 117 8.869 1.502 2.938 1.00 0.00 H new ATOM 0 HA LYS A 117 6.748 0.506 1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 117 6.660 0.768 3.790 1.00 0.00 H new ATOM 0 HB3 LYS A 117 6.778 2.508 3.612 1.00 0.00 H new ATOM 0 HG2 LYS A 117 4.503 2.340 3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 117 4.629 2.149 2.062 1.00 0.00 H new ATOM 0 HD2 LYS A 117 4.864 -0.416 2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 117 4.189 0.021 4.164 1.00 0.00 H new ATOM 0 HE2 LYS A 117 2.903 0.633 1.471 1.00 0.00 H new ATOM 0 HE3 LYS A 117 2.451 -0.696 2.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 117 0.977 1.177 2.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 117 1.862 0.915 4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 117 2.279 2.195 3.212 1.00 0.00 H new ATOM 342 N GLY A 118 7.361 3.759 1.218 1.00 0.00 N ATOM 343 CA GLY A 118 7.139 4.948 0.415 1.00 0.00 C ATOM 344 C GLY A 118 7.363 4.699 -1.063 1.00 0.00 C ATOM 345 O GLY A 118 6.453 4.871 -1.873 1.00 0.00 O ATOM 0 H GLY A 118 7.954 3.899 2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 118 6.120 5.303 0.570 1.00 0.00 H new ATOM 0 HA3 GLY A 118 7.807 5.740 0.752 1.00 0.00 H new ATOM 349 N ASN A 119 8.579 4.294 -1.416 1.00 0.00 N ATOM 350 CA ASN A 119 8.921 4.023 -2.808 1.00 0.00 C ATOM 351 C ASN A 119 7.775 3.311 -3.521 1.00 0.00 C ATOM 352 O ASN A 119 7.345 3.727 -4.597 1.00 0.00 O ATOM 353 CB ASN A 119 10.192 3.175 -2.887 1.00 0.00 C ATOM 354 CG ASN A 119 10.960 3.404 -4.174 1.00 0.00 C ATOM 355 OD1 ASN A 119 10.520 4.151 -5.049 1.00 0.00 O ATOM 356 ND2 ASN A 119 12.115 2.761 -4.296 1.00 0.00 N ATOM 0 H ASN A 119 9.344 4.146 -0.757 1.00 0.00 H new ATOM 0 HA ASN A 119 9.098 4.977 -3.305 1.00 0.00 H new ATOM 0 HB2 ASN A 119 10.834 3.408 -2.038 1.00 0.00 H new ATOM 0 HB3 ASN A 119 9.928 2.121 -2.807 1.00 0.00 H new ATOM 0 HD21 ASN A 119 12.676 2.876 -5.140 1.00 0.00 H new ATOM 0 HD22 ASN A 119 12.441 2.152 -3.546 1.00 0.00 H new ATOM 363 N LEU A 120 7.285 2.236 -2.913 1.00 0.00 N ATOM 364 CA LEU A 120 6.189 1.465 -3.488 1.00 0.00 C ATOM 365 C LEU A 120 4.905 2.288 -3.525 1.00 0.00 C ATOM 366 O LEU A 120 4.256 2.399 -4.566 1.00 0.00 O ATOM 367 CB LEU A 120 5.963 0.183 -2.684 1.00 0.00 C ATOM 368 CG LEU A 120 4.633 -0.532 -2.921 1.00 0.00 C ATOM 369 CD1 LEU A 120 4.467 -0.879 -4.392 1.00 0.00 C ATOM 370 CD2 LEU A 120 4.541 -1.785 -2.061 1.00 0.00 C ATOM 0 H LEU A 120 7.630 1.879 -2.022 1.00 0.00 H new ATOM 0 HA LEU A 120 6.460 1.202 -4.510 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.772 -0.512 -2.911 1.00 0.00 H new ATOM 0 HB3 LEU A 120 6.039 0.425 -1.624 1.00 0.00 H new ATOM 0 HG LEU A 120 3.825 0.141 -2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.514 -1.387 -4.541 1.00 0.00 H new ATOM 0 HD12 LEU A 120 4.487 0.035 -4.986 1.00 0.00 H new ATOM 0 HD13 LEU A 120 5.280 -1.534 -4.705 1.00 0.00 H new ATOM 0 HD21 LEU A 120 3.588 -2.282 -2.242 1.00 0.00 H new ATOM 0 HD22 LEU A 120 5.357 -2.462 -2.315 1.00 0.00 H new ATOM 0 HD23 LEU A 120 4.612 -1.510 -1.009 1.00 0.00 H new ATOM 382 N VAL A 121 4.545 2.865 -2.383 1.00 0.00 N ATOM 383 CA VAL A 121 3.341 3.681 -2.286 1.00 0.00 C ATOM 384 C VAL A 121 3.233 4.645 -3.462 1.00 0.00 C ATOM 385 O VAL A 121 2.181 4.760 -4.091 1.00 0.00 O ATOM 386 CB VAL A 121 3.313 4.486 -0.972 1.00 0.00 C ATOM 387 CG1 VAL A 121 2.079 5.373 -0.916 1.00 0.00 C ATOM 388 CG2 VAL A 121 3.362 3.550 0.226 1.00 0.00 C ATOM 0 H VAL A 121 5.070 2.782 -1.512 1.00 0.00 H new ATOM 0 HA VAL A 121 2.493 2.996 -2.303 1.00 0.00 H new ATOM 0 HB VAL A 121 4.194 5.127 -0.939 1.00 0.00 H new ATOM 0 HG11 VAL A 121 2.076 5.934 0.019 1.00 0.00 H new ATOM 0 HG12 VAL A 121 2.092 6.068 -1.756 1.00 0.00 H new ATOM 0 HG13 VAL A 121 1.183 4.754 -0.971 1.00 0.00 H new ATOM 0 HG21 VAL A 121 3.341 4.135 1.146 1.00 0.00 H new ATOM 0 HG22 VAL A 121 2.501 2.882 0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 121 4.279 2.961 0.191 1.00 0.00 H new ATOM 398 N THR A 122 4.330 5.337 -3.755 1.00 0.00 N ATOM 399 CA THR A 122 4.359 6.293 -4.855 1.00 0.00 C ATOM 400 C THR A 122 4.074 5.607 -6.186 1.00 0.00 C ATOM 401 O THR A 122 3.478 6.200 -7.086 1.00 0.00 O ATOM 402 CB THR A 122 5.721 7.008 -4.941 1.00 0.00 C ATOM 403 OG1 THR A 122 5.813 8.010 -3.922 1.00 0.00 O ATOM 404 CG2 THR A 122 5.910 7.649 -6.308 1.00 0.00 C ATOM 0 H THR A 122 5.210 5.253 -3.246 1.00 0.00 H new ATOM 0 HA THR A 122 3.581 7.030 -4.655 1.00 0.00 H new ATOM 0 HB THR A 122 6.506 6.267 -4.793 1.00 0.00 H new ATOM 0 HG1 THR A 122 6.682 8.459 -3.982 1.00 0.00 H new ATOM 0 HG21 THR A 122 6.878 8.148 -6.345 1.00 0.00 H new ATOM 0 HG22 THR A 122 5.868 6.880 -7.079 1.00 0.00 H new ATOM 0 HG23 THR A 122 5.119 8.379 -6.480 1.00 0.00 H new ATOM 412 N HIS A 123 4.501 4.354 -6.305 1.00 0.00 N ATOM 413 CA HIS A 123 4.289 3.587 -7.527 1.00 0.00 C ATOM 414 C HIS A 123 2.817 3.220 -7.691 1.00 0.00 C ATOM 415 O HIS A 123 2.239 3.401 -8.762 1.00 0.00 O ATOM 416 CB HIS A 123 5.144 2.319 -7.513 1.00 0.00 C ATOM 417 CG HIS A 123 4.622 1.235 -8.405 1.00 0.00 C ATOM 418 ND1 HIS A 123 4.964 1.125 -9.736 1.00 0.00 N ATOM 419 CD2 HIS A 123 3.779 0.207 -8.149 1.00 0.00 C ATOM 420 CE1 HIS A 123 4.352 0.078 -10.261 1.00 0.00 C ATOM 421 NE2 HIS A 123 3.628 -0.497 -9.318 1.00 0.00 N ATOM 0 H HIS A 123 4.996 3.848 -5.570 1.00 0.00 H new ATOM 0 HA HIS A 123 4.586 4.208 -8.372 1.00 0.00 H new ATOM 0 HB2 HIS A 123 6.159 2.572 -7.818 1.00 0.00 H new ATOM 0 HB3 HIS A 123 5.203 1.941 -6.492 1.00 0.00 H new ATOM 0 HD2 HIS A 123 3.312 -0.018 -7.201 1.00 0.00 H new ATOM 0 HE1 HIS A 123 4.431 -0.251 -11.287 1.00 0.00 H new ATOM 0 HE2 HIS A 123 3.050 -1.329 -9.439 1.00 0.00 H new ATOM 429 N GLN A 124 2.219 2.705 -6.622 1.00 0.00 N ATOM 430 CA GLN A 124 0.815 2.312 -6.648 1.00 0.00 C ATOM 431 C GLN A 124 -0.055 3.438 -7.198 1.00 0.00 C ATOM 432 O GLN A 124 -1.046 3.190 -7.886 1.00 0.00 O ATOM 433 CB GLN A 124 0.344 1.928 -5.245 1.00 0.00 C ATOM 434 CG GLN A 124 1.397 1.194 -4.430 1.00 0.00 C ATOM 435 CD GLN A 124 0.792 0.261 -3.400 1.00 0.00 C ATOM 436 OE1 GLN A 124 0.204 0.704 -2.413 1.00 0.00 O ATOM 437 NE2 GLN A 124 0.933 -1.041 -3.624 1.00 0.00 N ATOM 0 H GLN A 124 2.684 2.550 -5.728 1.00 0.00 H new ATOM 0 HA GLN A 124 0.718 1.448 -7.305 1.00 0.00 H new ATOM 0 HB2 GLN A 124 0.047 2.830 -4.711 1.00 0.00 H new ATOM 0 HB3 GLN A 124 -0.543 1.300 -5.328 1.00 0.00 H new ATOM 0 HG2 GLN A 124 2.037 0.622 -5.102 1.00 0.00 H new ATOM 0 HG3 GLN A 124 2.033 1.922 -3.926 1.00 0.00 H new ATOM 0 HE21 GLN A 124 1.428 -1.365 -4.455 1.00 0.00 H new ATOM 0 HE22 GLN A 124 0.546 -1.717 -2.965 1.00 0.00 H new ATOM 446 N ARG A 125 0.322 4.675 -6.891 1.00 0.00 N ATOM 447 CA ARG A 125 -0.425 5.838 -7.353 1.00 0.00 C ATOM 448 C ARG A 125 -0.682 5.758 -8.855 1.00 0.00 C ATOM 449 O ARG A 125 -1.595 6.401 -9.374 1.00 0.00 O ATOM 450 CB ARG A 125 0.337 7.124 -7.024 1.00 0.00 C ATOM 451 CG ARG A 125 0.581 7.322 -5.537 1.00 0.00 C ATOM 452 CD ARG A 125 1.275 8.646 -5.258 1.00 0.00 C ATOM 453 NE ARG A 125 0.939 9.174 -3.938 1.00 0.00 N ATOM 454 CZ ARG A 125 -0.158 9.878 -3.686 1.00 0.00 C ATOM 455 NH1 ARG A 125 -1.021 10.138 -4.658 1.00 0.00 N ATOM 456 NH2 ARG A 125 -0.394 10.324 -2.459 1.00 0.00 N ATOM 0 H ARG A 125 1.140 4.897 -6.324 1.00 0.00 H new ATOM 0 HA ARG A 125 -1.385 5.850 -6.837 1.00 0.00 H new ATOM 0 HB2 ARG A 125 1.296 7.111 -7.543 1.00 0.00 H new ATOM 0 HB3 ARG A 125 -0.222 7.977 -7.409 1.00 0.00 H new ATOM 0 HG2 ARG A 125 -0.369 7.288 -5.004 1.00 0.00 H new ATOM 0 HG3 ARG A 125 1.190 6.503 -5.155 1.00 0.00 H new ATOM 0 HD2 ARG A 125 2.354 8.512 -5.330 1.00 0.00 H new ATOM 0 HD3 ARG A 125 0.992 9.371 -6.021 1.00 0.00 H new ATOM 0 HE ARG A 125 1.582 8.992 -3.168 1.00 0.00 H new ATOM 0 HH11 ARG A 125 -0.843 9.797 -5.603 1.00 0.00 H new ATOM 0 HH12 ARG A 125 -1.863 10.679 -4.461 1.00 0.00 H new ATOM 0 HH21 ARG A 125 0.268 10.126 -1.708 1.00 0.00 H new ATOM 0 HH22 ARG A 125 -1.237 10.865 -2.266 1.00 0.00 H new ATOM 470 N ILE A 126 0.129 4.965 -9.547 1.00 0.00 N ATOM 471 CA ILE A 126 -0.011 4.800 -10.989 1.00 0.00 C ATOM 472 C ILE A 126 -1.243 3.968 -11.330 1.00 0.00 C ATOM 473 O ILE A 126 -1.888 4.186 -12.356 1.00 0.00 O ATOM 474 CB ILE A 126 1.232 4.131 -11.603 1.00 0.00 C ATOM 475 CG1 ILE A 126 1.187 2.618 -11.379 1.00 0.00 C ATOM 476 CG2 ILE A 126 2.501 4.723 -11.006 1.00 0.00 C ATOM 477 CD1 ILE A 126 2.441 1.903 -11.830 1.00 0.00 C ATOM 0 H ILE A 126 0.890 4.427 -9.133 1.00 0.00 H new ATOM 0 HA ILE A 126 -0.121 5.799 -11.411 1.00 0.00 H new ATOM 0 HB ILE A 126 1.236 4.320 -12.676 1.00 0.00 H new ATOM 0 HG12 ILE A 126 1.027 2.420 -10.319 1.00 0.00 H new ATOM 0 HG13 ILE A 126 0.331 2.205 -11.913 1.00 0.00 H new ATOM 0 HG21 ILE A 126 3.372 4.240 -11.450 1.00 0.00 H new ATOM 0 HG22 ILE A 126 2.535 5.793 -11.212 1.00 0.00 H new ATOM 0 HG23 ILE A 126 2.506 4.561 -9.928 1.00 0.00 H new ATOM 0 HD11 ILE A 126 2.339 0.834 -11.641 1.00 0.00 H new ATOM 0 HD12 ILE A 126 2.591 2.070 -12.897 1.00 0.00 H new ATOM 0 HD13 ILE A 126 3.298 2.289 -11.278 1.00 0.00 H new ATOM 489 N HIS A 127 -1.566 3.015 -10.461 1.00 0.00 N ATOM 490 CA HIS A 127 -2.722 2.151 -10.669 1.00 0.00 C ATOM 491 C HIS A 127 -4.020 2.907 -10.401 1.00 0.00 C ATOM 492 O HIS A 127 -4.919 2.937 -11.242 1.00 0.00 O ATOM 493 CB HIS A 127 -2.637 0.923 -9.762 1.00 0.00 C ATOM 494 CG HIS A 127 -1.557 -0.038 -10.155 1.00 0.00 C ATOM 495 ND1 HIS A 127 -1.687 -0.932 -11.196 1.00 0.00 N ATOM 496 CD2 HIS A 127 -0.322 -0.239 -9.639 1.00 0.00 C ATOM 497 CE1 HIS A 127 -0.579 -1.643 -11.304 1.00 0.00 C ATOM 498 NE2 HIS A 127 0.266 -1.242 -10.371 1.00 0.00 N ATOM 0 H HIS A 127 -1.043 2.822 -9.607 1.00 0.00 H new ATOM 0 HA HIS A 127 -2.719 1.826 -11.709 1.00 0.00 H new ATOM 0 HB2 HIS A 127 -2.465 1.250 -8.736 1.00 0.00 H new ATOM 0 HB3 HIS A 127 -3.596 0.405 -9.775 1.00 0.00 H new ATOM 0 HD2 HIS A 127 0.119 0.290 -8.807 1.00 0.00 H new ATOM 0 HE1 HIS A 127 -0.395 -2.420 -12.031 1.00 0.00 H new ATOM 0 HE2 HIS A 127 1.203 -1.616 -10.219 1.00 0.00 H new ATOM 506 N THR A 128 -4.112 3.517 -9.223 1.00 0.00 N ATOM 507 CA THR A 128 -5.300 4.271 -8.843 1.00 0.00 C ATOM 508 C THR A 128 -5.907 4.982 -10.047 1.00 0.00 C ATOM 509 O THR A 128 -5.291 5.873 -10.630 1.00 0.00 O ATOM 510 CB THR A 128 -4.980 5.312 -7.753 1.00 0.00 C ATOM 511 OG1 THR A 128 -4.057 6.283 -8.259 1.00 0.00 O ATOM 512 CG2 THR A 128 -4.393 4.641 -6.521 1.00 0.00 C ATOM 0 H THR A 128 -3.377 3.503 -8.516 1.00 0.00 H new ATOM 0 HA THR A 128 -6.018 3.552 -8.448 1.00 0.00 H new ATOM 0 HB THR A 128 -5.909 5.807 -7.470 1.00 0.00 H new ATOM 0 HG1 THR A 128 -3.255 5.829 -8.592 1.00 0.00 H new ATOM 0 HG21 THR A 128 -4.175 5.395 -5.765 1.00 0.00 H new ATOM 0 HG22 THR A 128 -5.109 3.923 -6.121 1.00 0.00 H new ATOM 0 HG23 THR A 128 -3.473 4.123 -6.792 1.00 0.00 H new