USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 14 CYS SG : rot -157:sc= 2.18 USER MOD Set 1.2: A 17 CYS SG : rot 132:sc= 0.604 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -0.911 K(o=0.18,f=-1.9) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -1.69 K(o=0.18,f=-1.6) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 1.17 K(o=1.2,f=-0.13) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.103 USER MOD Single : A 24 SER OG : rot 73:sc= 0.0904 USER MOD Single : A 26 HIS : no HD1:sc= -0.0208 X(o=-0.021,f=-0.0077) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.215 -8.801 1.067 1.00 0.00 N ATOM 118 CA LYS A 10 5.945 -9.387 0.628 1.00 0.00 C ATOM 119 C LYS A 10 5.699 -9.163 -0.868 1.00 0.00 C ATOM 120 O LYS A 10 6.202 -8.213 -1.459 1.00 0.00 O ATOM 121 CB LYS A 10 4.779 -8.828 1.456 1.00 0.00 C ATOM 122 CG LYS A 10 4.582 -9.538 2.787 1.00 0.00 C ATOM 123 CD LYS A 10 4.077 -8.592 3.865 1.00 0.00 C ATOM 124 CE LYS A 10 4.980 -8.599 5.088 1.00 0.00 C ATOM 125 NZ LYS A 10 4.320 -9.232 6.259 1.00 0.00 N ATOM 0 HA LYS A 10 6.008 -10.463 0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.951 -7.768 1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.861 -8.905 0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.873 -10.356 2.661 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.526 -9.981 3.106 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.017 -7.581 3.463 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.067 -8.879 4.157 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.901 -9.134 4.857 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.261 -7.576 5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.968 -9.217 7.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.455 -8.706 6.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.075 -10.216 6.029 1.00 0.00 H new ATOM 139 N PRO A 11 5.019 -10.107 -1.531 1.00 0.00 N ATOM 140 CA PRO A 11 4.795 -10.049 -2.983 1.00 0.00 C ATOM 141 C PRO A 11 3.947 -8.849 -3.417 1.00 0.00 C ATOM 142 O PRO A 11 3.917 -8.497 -4.597 1.00 0.00 O ATOM 143 CB PRO A 11 4.057 -11.359 -3.288 1.00 0.00 C ATOM 144 CG PRO A 11 3.498 -11.802 -1.980 1.00 0.00 C ATOM 145 CD PRO A 11 4.479 -11.342 -0.943 1.00 0.00 C ATOM 0 HA PRO A 11 5.735 -9.932 -3.522 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.267 -11.205 -4.023 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.734 -12.106 -3.701 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.513 -11.367 -1.808 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.378 -12.885 -1.952 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.996 -11.156 0.016 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.260 -12.082 -0.768 1.00 0.00 H new ATOM 153 N PHE A 12 3.235 -8.244 -2.469 1.00 0.00 N ATOM 154 CA PHE A 12 2.351 -7.128 -2.763 1.00 0.00 C ATOM 155 C PHE A 12 2.677 -5.932 -1.881 1.00 0.00 C ATOM 156 O PHE A 12 2.150 -5.804 -0.781 1.00 0.00 O ATOM 157 CB PHE A 12 0.895 -7.534 -2.538 1.00 0.00 C ATOM 158 CG PHE A 12 0.481 -8.767 -3.293 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.531 -8.795 -4.678 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.046 -9.895 -2.618 1.00 0.00 C ATOM 161 CE1 PHE A 12 0.153 -9.926 -5.374 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.335 -11.028 -3.310 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.278 -11.045 -4.690 1.00 0.00 C ATOM 0 H PHE A 12 3.256 -8.513 -1.485 1.00 0.00 H new ATOM 0 HA PHE A 12 2.497 -6.850 -3.807 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.736 -7.702 -1.473 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.248 -6.707 -2.831 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.869 -7.923 -5.218 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.004 -9.889 -1.539 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.195 -9.935 -6.453 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.677 -11.900 -2.772 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.570 -11.932 -5.233 1.00 0.00 H new ATOM 173 N GLN A 13 3.525 -5.051 -2.369 1.00 0.00 N ATOM 174 CA GLN A 13 3.856 -3.842 -1.633 1.00 0.00 C ATOM 175 C GLN A 13 3.005 -2.686 -2.089 1.00 0.00 C ATOM 176 O GLN A 13 2.520 -2.676 -3.220 1.00 0.00 O ATOM 177 CB GLN A 13 5.299 -3.439 -1.847 1.00 0.00 C ATOM 178 CG GLN A 13 6.291 -4.490 -1.464 1.00 0.00 C ATOM 179 CD GLN A 13 7.108 -4.930 -2.653 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.867 -4.150 -3.224 1.00 0.00 O ATOM 181 NE2 GLN A 13 6.943 -6.172 -3.045 1.00 0.00 N ATOM 0 H GLN A 13 3.998 -5.146 -3.268 1.00 0.00 H new ATOM 0 HA GLN A 13 3.678 -4.066 -0.581 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.442 -3.186 -2.897 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.502 -2.536 -1.271 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.952 -4.104 -0.688 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.770 -5.348 -1.040 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.302 -6.785 -2.541 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.456 -6.524 -3.854 1.00 0.00 H new ATOM 190 N CYS A 14 3.080 -1.609 -1.333 1.00 0.00 N ATOM 191 CA CYS A 14 2.557 -0.350 -1.815 1.00 0.00 C ATOM 192 C CYS A 14 3.526 0.259 -2.822 1.00 0.00 C ATOM 193 O CYS A 14 4.690 0.506 -2.497 1.00 0.00 O ATOM 194 CB CYS A 14 2.309 0.656 -0.691 1.00 0.00 C ATOM 195 SG CYS A 14 1.651 2.231 -1.340 1.00 0.00 S ATOM 0 H CYS A 14 3.490 -1.580 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 14 1.597 -0.565 -2.284 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.606 0.235 0.028 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.240 0.842 -0.155 1.00 0.00 H new ATOM 0 HG CYS A 14 1.904 3.187 -0.496 1.00 0.00 H new ATOM 200 N PRO A 15 3.053 0.553 -4.037 1.00 0.00 N ATOM 201 CA PRO A 15 3.870 1.201 -5.059 1.00 0.00 C ATOM 202 C PRO A 15 4.017 2.704 -4.809 1.00 0.00 C ATOM 203 O PRO A 15 4.547 3.436 -5.645 1.00 0.00 O ATOM 204 CB PRO A 15 3.083 0.945 -6.341 1.00 0.00 C ATOM 205 CG PRO A 15 1.662 0.868 -5.899 1.00 0.00 C ATOM 206 CD PRO A 15 1.684 0.280 -4.511 1.00 0.00 C ATOM 0 HA PRO A 15 4.889 0.816 -5.083 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.231 1.747 -7.064 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.399 0.020 -6.823 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.201 1.856 -5.896 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.077 0.246 -6.576 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.937 0.745 -3.867 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.471 -0.789 -4.526 1.00 0.00 H new ATOM 214 N ASP A 16 3.490 3.168 -3.683 1.00 0.00 N ATOM 215 CA ASP A 16 3.544 4.585 -3.341 1.00 0.00 C ATOM 216 C ASP A 16 4.408 4.812 -2.112 1.00 0.00 C ATOM 217 O ASP A 16 5.135 5.798 -2.020 1.00 0.00 O ATOM 218 CB ASP A 16 2.137 5.123 -3.079 1.00 0.00 C ATOM 219 CG ASP A 16 1.983 6.574 -3.483 1.00 0.00 C ATOM 220 OD1 ASP A 16 1.915 6.852 -4.699 1.00 0.00 O ATOM 221 OD2 ASP A 16 1.899 7.443 -2.587 1.00 0.00 O ATOM 0 H ASP A 16 3.020 2.585 -2.991 1.00 0.00 H new ATOM 0 HA ASP A 16 3.984 5.117 -4.185 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.413 4.519 -3.626 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.904 5.018 -2.019 1.00 0.00 H new ATOM 226 N CYS A 17 4.268 3.929 -1.139 1.00 0.00 N ATOM 227 CA CYS A 17 4.954 4.080 0.134 1.00 0.00 C ATOM 228 C CYS A 17 6.143 3.141 0.265 1.00 0.00 C ATOM 229 O CYS A 17 6.995 3.361 1.130 1.00 0.00 O ATOM 230 CB CYS A 17 3.996 3.825 1.292 1.00 0.00 C ATOM 231 SG CYS A 17 2.502 4.852 1.261 1.00 0.00 S ATOM 0 H CYS A 17 3.683 3.096 -1.206 1.00 0.00 H new ATOM 0 HA CYS A 17 5.321 5.106 0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.702 2.775 1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.523 3.999 2.230 1.00 0.00 H new ATOM 0 HG CYS A 17 1.457 4.104 1.455 1.00 0.00 H new ATOM 236 N ASP A 18 6.023 1.975 -0.371 1.00 0.00 N ATOM 237 CA ASP A 18 6.928 0.846 -0.130 1.00 0.00 C ATOM 238 C ASP A 18 6.512 0.164 1.157 1.00 0.00 C ATOM 239 O ASP A 18 7.342 -0.275 1.950 1.00 0.00 O ATOM 240 CB ASP A 18 8.403 1.267 -0.073 1.00 0.00 C ATOM 241 CG ASP A 18 9.201 0.742 -1.246 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.110 1.330 -2.342 1.00 0.00 O ATOM 243 OD2 ASP A 18 9.932 -0.256 -1.079 1.00 0.00 O ATOM 0 H ASP A 18 5.300 1.785 -1.065 1.00 0.00 H new ATOM 0 HA ASP A 18 6.847 0.156 -0.970 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.466 2.355 -0.052 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.845 0.904 0.855 1.00 0.00 H new ATOM 248 N ARG A 19 5.201 -0.001 1.299 1.00 0.00 N ATOM 249 CA ARG A 19 4.639 -0.789 2.381 1.00 0.00 C ATOM 250 C ARG A 19 4.733 -2.251 1.986 1.00 0.00 C ATOM 251 O ARG A 19 5.278 -2.561 0.935 1.00 0.00 O ATOM 252 CB ARG A 19 3.176 -0.408 2.630 1.00 0.00 C ATOM 253 CG ARG A 19 2.964 1.058 2.960 1.00 0.00 C ATOM 254 CD ARG A 19 2.283 1.235 4.307 1.00 0.00 C ATOM 255 NE ARG A 19 0.896 0.749 4.304 1.00 0.00 N ATOM 256 CZ ARG A 19 0.293 0.240 5.386 1.00 0.00 C ATOM 257 NH1 ARG A 19 0.941 0.178 6.543 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.963 -0.189 5.315 1.00 0.00 N ATOM 0 H ARG A 19 4.507 0.405 0.672 1.00 0.00 H new ATOM 0 HA ARG A 19 5.191 -0.601 3.302 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.591 -0.658 1.745 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.789 -1.013 3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.925 1.573 2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.359 1.523 2.182 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.850 0.702 5.070 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.294 2.290 4.581 1.00 0.00 H new ATOM 0 HE ARG A 19 0.366 0.802 3.434 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.900 0.518 6.609 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.480 -0.210 7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.473 -0.131 4.433 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.417 -0.576 6.142 1.00 0.00 H new ATOM 272 N SER A 20 4.178 -3.148 2.774 1.00 0.00 N ATOM 273 CA SER A 20 4.230 -4.553 2.413 1.00 0.00 C ATOM 274 C SER A 20 2.995 -5.310 2.871 1.00 0.00 C ATOM 275 O SER A 20 2.579 -5.218 4.028 1.00 0.00 O ATOM 276 CB SER A 20 5.483 -5.196 2.986 1.00 0.00 C ATOM 277 OG SER A 20 6.204 -4.290 3.809 1.00 0.00 O ATOM 0 H SER A 20 3.696 -2.939 3.649 1.00 0.00 H new ATOM 0 HA SER A 20 4.259 -4.608 1.325 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.208 -6.077 3.567 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.123 -5.538 2.172 1.00 0.00 H new ATOM 0 HG SER A 20 7.003 -4.734 4.163 1.00 0.00 H new ATOM 283 N PHE A 21 2.400 -6.038 1.941 1.00 0.00 N ATOM 284 CA PHE A 21 1.196 -6.803 2.215 1.00 0.00 C ATOM 285 C PHE A 21 1.319 -8.207 1.643 1.00 0.00 C ATOM 286 O PHE A 21 1.818 -8.399 0.531 1.00 0.00 O ATOM 287 CB PHE A 21 -0.031 -6.107 1.621 1.00 0.00 C ATOM 288 CG PHE A 21 -0.122 -4.648 1.970 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.536 -3.699 1.207 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.863 -4.230 3.062 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.460 -2.360 1.529 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.942 -2.892 3.387 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.280 -1.957 2.621 1.00 0.00 C ATOM 0 H PHE A 21 2.736 -6.115 0.981 1.00 0.00 H new ATOM 0 HA PHE A 21 1.073 -6.869 3.296 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.008 -6.212 0.536 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.931 -6.613 1.972 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.115 -4.010 0.350 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.384 -4.959 3.665 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.979 -1.629 0.927 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.522 -2.577 4.242 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.341 -0.909 2.876 1.00 0.00 H new ATOM 303 N SER A 22 0.854 -9.183 2.400 1.00 0.00 N ATOM 304 CA SER A 22 0.865 -10.563 1.960 1.00 0.00 C ATOM 305 C SER A 22 -0.353 -10.833 1.082 1.00 0.00 C ATOM 306 O SER A 22 -0.344 -11.716 0.225 1.00 0.00 O ATOM 307 CB SER A 22 0.857 -11.486 3.178 1.00 0.00 C ATOM 308 OG SER A 22 0.344 -10.810 4.317 1.00 0.00 O ATOM 0 H SER A 22 0.461 -9.042 3.331 1.00 0.00 H new ATOM 0 HA SER A 22 1.766 -10.754 1.377 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.251 -12.367 2.969 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.869 -11.836 3.382 1.00 0.00 H new ATOM 0 HG SER A 22 0.345 -11.417 5.086 1.00 0.00 H new ATOM 314 N ARG A 23 -1.396 -10.044 1.302 1.00 0.00 N ATOM 315 CA ARG A 23 -2.629 -10.167 0.547 1.00 0.00 C ATOM 316 C ARG A 23 -2.831 -8.954 -0.347 1.00 0.00 C ATOM 317 O ARG A 23 -2.750 -7.813 0.112 1.00 0.00 O ATOM 318 CB ARG A 23 -3.814 -10.311 1.502 1.00 0.00 C ATOM 319 CG ARG A 23 -3.712 -11.519 2.419 1.00 0.00 C ATOM 320 CD ARG A 23 -5.000 -11.750 3.198 1.00 0.00 C ATOM 321 NE ARG A 23 -6.195 -11.540 2.381 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.623 -12.386 1.444 1.00 0.00 C ATOM 323 NH1 ARG A 23 -5.959 -13.510 1.200 1.00 0.00 N ATOM 324 NH2 ARG A 23 -7.730 -12.114 0.769 1.00 0.00 N ATOM 0 H ARG A 23 -1.409 -9.306 2.005 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.563 -11.056 -0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.892 -9.409 2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.733 -10.384 0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.481 -12.405 1.828 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.886 -11.377 3.116 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.006 -12.767 3.590 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.028 -11.078 4.056 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.737 -10.690 2.539 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.116 -13.730 1.731 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.292 -14.153 0.482 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.251 -11.260 0.967 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.061 -12.759 0.051 1.00 0.00 H new ATOM 338 N SER A 24 -3.155 -9.208 -1.606 1.00 0.00 N ATOM 339 CA SER A 24 -3.436 -8.141 -2.560 1.00 0.00 C ATOM 340 C SER A 24 -4.653 -7.334 -2.108 1.00 0.00 C ATOM 341 O SER A 24 -4.765 -6.137 -2.386 1.00 0.00 O ATOM 342 CB SER A 24 -3.677 -8.737 -3.950 1.00 0.00 C ATOM 343 OG SER A 24 -2.951 -8.033 -4.943 1.00 0.00 O ATOM 0 H SER A 24 -3.231 -10.148 -1.994 1.00 0.00 H new ATOM 0 HA SER A 24 -2.577 -7.472 -2.608 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.381 -9.786 -3.955 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.741 -8.705 -4.183 1.00 0.00 H new ATOM 0 HG SER A 24 -1.998 -8.245 -4.863 1.00 0.00 H new ATOM 349 N ASP A 25 -5.530 -7.986 -1.353 1.00 0.00 N ATOM 350 CA ASP A 25 -6.705 -7.325 -0.806 1.00 0.00 C ATOM 351 C ASP A 25 -6.292 -6.309 0.247 1.00 0.00 C ATOM 352 O ASP A 25 -6.784 -5.182 0.269 1.00 0.00 O ATOM 353 CB ASP A 25 -7.651 -8.355 -0.193 1.00 0.00 C ATOM 354 CG ASP A 25 -8.920 -7.734 0.358 1.00 0.00 C ATOM 355 OD1 ASP A 25 -9.715 -7.179 -0.429 1.00 0.00 O ATOM 356 OD2 ASP A 25 -9.145 -7.825 1.581 1.00 0.00 O ATOM 0 H ASP A 25 -5.448 -8.972 -1.107 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.222 -6.807 -1.614 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.913 -9.096 -0.949 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.134 -8.885 0.607 1.00 0.00 H new ATOM 361 N HIS A 26 -5.318 -6.696 1.065 1.00 0.00 N ATOM 362 CA HIS A 26 -4.775 -5.811 2.091 1.00 0.00 C ATOM 363 C HIS A 26 -4.074 -4.618 1.457 1.00 0.00 C ATOM 364 O HIS A 26 -4.164 -3.498 1.964 1.00 0.00 O ATOM 365 CB HIS A 26 -3.806 -6.568 3.002 1.00 0.00 C ATOM 366 CG HIS A 26 -4.401 -6.939 4.324 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.721 -6.839 5.519 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.628 -7.412 4.631 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.507 -7.235 6.503 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.672 -7.587 5.990 1.00 0.00 N ATOM 0 H HIS A 26 -4.887 -7.620 1.037 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.606 -5.446 2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.474 -7.474 2.494 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.921 -5.954 3.170 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.428 -7.615 3.934 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.242 -7.266 7.550 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.473 -7.932 6.518 1.00 0.00 H new ATOM 379 N LEU A 27 -3.439 -4.854 0.309 1.00 0.00 N ATOM 380 CA LEU A 27 -2.814 -3.784 -0.460 1.00 0.00 C ATOM 381 C LEU A 27 -3.839 -2.699 -0.762 1.00 0.00 C ATOM 382 O LEU A 27 -3.686 -1.546 -0.355 1.00 0.00 O ATOM 383 CB LEU A 27 -2.258 -4.318 -1.790 1.00 0.00 C ATOM 384 CG LEU A 27 -1.352 -3.356 -2.583 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.788 -2.253 -1.700 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.232 -4.104 -3.278 1.00 0.00 C ATOM 0 H LEU A 27 -3.345 -5.780 -0.108 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.995 -3.376 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.695 -5.229 -1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.098 -4.599 -2.425 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.976 -2.887 -3.344 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.155 -1.597 -2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.607 -1.676 -1.271 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.197 -2.695 -0.898 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.390 -3.398 -3.829 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.376 -4.621 -2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.655 -4.832 -3.970 1.00 0.00 H new ATOM 398 N ALA A 28 -4.872 -3.085 -1.504 1.00 0.00 N ATOM 399 CA ALA A 28 -5.915 -2.162 -1.923 1.00 0.00 C ATOM 400 C ALA A 28 -6.563 -1.463 -0.734 1.00 0.00 C ATOM 401 O ALA A 28 -6.902 -0.289 -0.819 1.00 0.00 O ATOM 402 CB ALA A 28 -6.959 -2.886 -2.750 1.00 0.00 C ATOM 0 H ALA A 28 -5.007 -4.042 -1.829 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.448 -1.393 -2.538 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.733 -2.182 -3.056 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.489 -3.316 -3.635 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.407 -3.682 -2.155 1.00 0.00 H new ATOM 408 N LEU A 29 -6.707 -2.177 0.381 1.00 0.00 N ATOM 409 CA LEU A 29 -7.289 -1.598 1.590 1.00 0.00 C ATOM 410 C LEU A 29 -6.522 -0.350 2.022 1.00 0.00 C ATOM 411 O LEU A 29 -7.114 0.696 2.284 1.00 0.00 O ATOM 412 CB LEU A 29 -7.301 -2.618 2.722 1.00 0.00 C ATOM 413 CG LEU A 29 -8.345 -3.725 2.583 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.027 -4.874 3.522 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.736 -3.179 2.855 1.00 0.00 C ATOM 0 H LEU A 29 -6.430 -3.154 0.472 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.316 -1.312 1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.314 -3.076 2.788 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.473 -2.093 3.662 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.319 -4.101 1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.780 -5.654 3.411 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.045 -5.280 3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.027 -4.514 4.551 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.468 -3.980 2.752 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.778 -2.778 3.868 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.962 -2.387 2.141 1.00 0.00 H new ATOM 427 N HIS A 30 -5.198 -0.445 2.008 1.00 0.00 N ATOM 428 CA HIS A 30 -4.349 0.696 2.328 1.00 0.00 C ATOM 429 C HIS A 30 -4.312 1.676 1.160 1.00 0.00 C ATOM 430 O HIS A 30 -4.247 2.892 1.354 1.00 0.00 O ATOM 431 CB HIS A 30 -2.924 0.225 2.674 1.00 0.00 C ATOM 432 CG HIS A 30 -1.860 1.269 2.472 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.668 2.340 3.309 1.00 0.00 N ATOM 434 CD2 HIS A 30 -0.937 1.398 1.483 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.665 3.077 2.812 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.181 2.551 1.699 1.00 0.00 N ATOM 0 H HIS A 30 -4.690 -1.299 1.779 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.768 1.205 3.196 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.904 -0.100 3.714 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.683 -0.645 2.063 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.195 2.540 4.159 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.808 0.714 0.657 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.298 3.987 3.264 1.00 0.00 H new ATOM 444 N ARG A 31 -4.299 1.142 -0.052 1.00 0.00 N ATOM 445 CA ARG A 31 -4.163 1.967 -1.238 1.00 0.00 C ATOM 446 C ARG A 31 -5.438 2.749 -1.518 1.00 0.00 C ATOM 447 O ARG A 31 -5.472 3.588 -2.414 1.00 0.00 O ATOM 448 CB ARG A 31 -3.800 1.119 -2.450 1.00 0.00 C ATOM 449 CG ARG A 31 -2.341 0.702 -2.476 1.00 0.00 C ATOM 450 CD ARG A 31 -1.871 0.358 -3.882 1.00 0.00 C ATOM 451 NE ARG A 31 -1.860 1.525 -4.759 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.673 1.684 -5.805 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.539 0.731 -6.130 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.601 2.792 -6.530 1.00 0.00 N ATOM 0 H ARG A 31 -4.381 0.142 -0.238 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.358 2.677 -1.049 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.426 0.227 -2.461 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.027 1.679 -3.357 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.726 1.508 -2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.199 -0.161 -1.825 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.869 -0.068 -3.834 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.523 -0.406 -4.305 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.188 2.266 -4.559 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.584 -0.126 -5.579 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.159 0.856 -6.930 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.926 3.518 -6.287 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.220 2.919 -7.331 1.00 0.00 H new ATOM 468 N LYS A 32 -6.470 2.504 -0.722 1.00 0.00 N ATOM 469 CA LYS A 32 -7.723 3.227 -0.852 1.00 0.00 C ATOM 470 C LYS A 32 -7.513 4.697 -0.520 1.00 0.00 C ATOM 471 O LYS A 32 -8.153 5.574 -1.098 1.00 0.00 O ATOM 472 CB LYS A 32 -8.787 2.622 0.062 1.00 0.00 C ATOM 473 CG LYS A 32 -9.903 1.912 -0.688 1.00 0.00 C ATOM 474 CD LYS A 32 -9.362 1.061 -1.826 1.00 0.00 C ATOM 475 CE LYS A 32 -10.182 -0.204 -2.018 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.398 0.043 -2.837 1.00 0.00 N ATOM 0 H LYS A 32 -6.461 1.807 0.023 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.069 3.145 -1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.311 1.915 0.742 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.219 3.413 0.676 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.463 1.282 0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.601 2.649 -1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.366 1.641 -2.749 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.325 0.795 -1.621 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.568 -0.965 -2.500 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.474 -0.599 -1.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.930 -0.844 -2.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.997 0.751 -2.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.119 0.396 -3.775 1.00 0.00 H new ATOM 490 N ARG A 33 -6.515 4.958 0.317 1.00 0.00 N ATOM 491 CA ARG A 33 -6.138 6.322 0.652 1.00 0.00 C ATOM 492 C ARG A 33 -5.338 6.958 -0.479 1.00 0.00 C ATOM 493 O ARG A 33 -5.082 8.161 -0.472 1.00 0.00 O ATOM 494 CB ARG A 33 -5.324 6.344 1.946 1.00 0.00 C ATOM 495 CG ARG A 33 -5.936 7.212 3.029 1.00 0.00 C ATOM 496 CD ARG A 33 -5.283 6.964 4.378 1.00 0.00 C ATOM 497 NE ARG A 33 -3.894 7.423 4.419 1.00 0.00 N ATOM 498 CZ ARG A 33 -2.894 6.718 4.953 1.00 0.00 C ATOM 499 NH1 ARG A 33 -3.124 5.505 5.447 1.00 0.00 N ATOM 500 NH2 ARG A 33 -1.665 7.215 4.984 1.00 0.00 N ATOM 0 H ARG A 33 -5.953 4.241 0.775 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.050 6.901 0.796 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.224 5.325 2.321 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.318 6.704 1.728 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.828 8.262 2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.005 7.009 3.098 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.854 7.474 5.154 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.317 5.898 4.605 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.677 8.335 4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.065 5.113 5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.359 4.967 5.855 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.479 8.141 4.598 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.905 6.671 5.393 1.00 0.00 H new ATOM 514 N HIS A 34 -4.982 6.151 -1.468 1.00 0.00 N ATOM 515 CA HIS A 34 -4.249 6.645 -2.620 1.00 0.00 C ATOM 516 C HIS A 34 -5.196 6.823 -3.801 1.00 0.00 C ATOM 517 O HIS A 34 -4.787 7.224 -4.892 1.00 0.00 O ATOM 518 CB HIS A 34 -3.113 5.685 -2.988 1.00 0.00 C ATOM 519 CG HIS A 34 -2.078 5.528 -1.914 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.447 6.581 -1.293 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.557 4.404 -1.361 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.575 6.073 -0.409 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.603 4.753 -0.412 1.00 0.00 N ATOM 0 H HIS A 34 -5.189 5.153 -1.494 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.812 7.611 -2.368 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.537 4.707 -3.216 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.628 6.042 -3.897 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -1.840 3.394 -1.618 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.067 6.667 0.224 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -0.043 4.122 0.161 1.00 0.00 H new