USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 15 CYS SG : rot 110:sc= -1.21 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 18 CYS SG : rot -44:sc= -0.87 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.36 K(o=-6.6,f=-13!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -1.16 K(o=-6.6,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0195 (180deg=-0.266) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0642 X(o=-0.064,f=-0.42) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.08 K(o=-1.1,f=-3!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.832 -7.319 -1.597 1.00 0.00 N ATOM 106 CA LYS A 11 -8.372 -6.090 -2.166 1.00 0.00 C ATOM 107 C LYS A 11 -7.861 -5.878 -3.588 1.00 0.00 C ATOM 108 O LYS A 11 -6.779 -6.333 -3.958 1.00 0.00 O ATOM 109 CB LYS A 11 -7.996 -4.891 -1.293 1.00 0.00 C ATOM 110 CG LYS A 11 -8.415 -5.041 0.159 1.00 0.00 C ATOM 111 CD LYS A 11 -9.836 -5.564 0.278 1.00 0.00 C ATOM 112 CE LYS A 11 -10.825 -4.661 -0.445 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.219 -4.870 0.034 1.00 0.00 N ATOM 0 HA LYS A 11 -9.458 -6.181 -2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.917 -4.744 -1.338 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.457 -3.993 -1.705 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.732 -5.722 0.667 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.338 -4.077 0.662 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.890 -6.571 -0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.111 -5.638 1.330 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.542 -3.619 -0.295 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.776 -4.854 -1.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.862 -4.237 -0.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.499 -5.858 -0.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.271 -4.661 1.052 1.00 0.00 H new ATOM 127 N PRO A 12 -8.656 -5.169 -4.403 1.00 0.00 N ATOM 128 CA PRO A 12 -8.303 -4.878 -5.796 1.00 0.00 C ATOM 129 C PRO A 12 -7.145 -3.893 -5.907 1.00 0.00 C ATOM 130 O PRO A 12 -6.383 -3.921 -6.874 1.00 0.00 O ATOM 131 CB PRO A 12 -9.584 -4.264 -6.366 1.00 0.00 C ATOM 132 CG PRO A 12 -10.288 -3.692 -5.184 1.00 0.00 C ATOM 133 CD PRO A 12 -9.959 -4.596 -4.028 1.00 0.00 C ATOM 0 HA PRO A 12 -7.969 -5.770 -6.326 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.360 -3.494 -7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.195 -5.016 -6.865 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.957 -2.672 -4.988 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.364 -3.651 -5.353 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.900 -4.044 -3.090 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.715 -5.370 -3.895 1.00 0.00 H new ATOM 141 N PHE A 13 -7.017 -3.022 -4.911 1.00 0.00 N ATOM 142 CA PHE A 13 -5.951 -2.027 -4.897 1.00 0.00 C ATOM 143 C PHE A 13 -4.739 -2.539 -4.125 1.00 0.00 C ATOM 144 O PHE A 13 -4.878 -3.158 -3.070 1.00 0.00 O ATOM 145 CB PHE A 13 -6.452 -0.721 -4.277 1.00 0.00 C ATOM 146 CG PHE A 13 -7.778 -0.271 -4.817 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.960 -0.696 -4.233 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.844 0.580 -5.909 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.182 -0.284 -4.729 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.063 0.996 -6.409 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.234 0.565 -5.818 1.00 0.00 C ATOM 0 H PHE A 13 -7.639 -2.985 -4.103 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.649 -1.839 -5.927 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.533 -0.848 -3.197 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.713 0.061 -4.451 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.926 -1.357 -3.380 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.932 0.922 -6.375 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.096 -0.625 -4.266 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.100 1.658 -7.262 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.188 0.891 -6.206 1.00 0.00 H new ATOM 161 N ARG A 14 -3.550 -2.277 -4.659 1.00 0.00 N ATOM 162 CA ARG A 14 -2.313 -2.712 -4.021 1.00 0.00 C ATOM 163 C ARG A 14 -1.169 -1.755 -4.345 1.00 0.00 C ATOM 164 O ARG A 14 -1.033 -1.294 -5.479 1.00 0.00 O ATOM 165 CB ARG A 14 -1.952 -4.127 -4.474 1.00 0.00 C ATOM 166 CG ARG A 14 -0.820 -4.752 -3.675 1.00 0.00 C ATOM 167 CD ARG A 14 -0.339 -6.047 -4.310 1.00 0.00 C ATOM 168 NE ARG A 14 0.192 -5.834 -5.654 1.00 0.00 N ATOM 169 CZ ARG A 14 0.257 -6.785 -6.578 1.00 0.00 C ATOM 170 NH1 ARG A 14 -0.175 -8.009 -6.306 1.00 0.00 N ATOM 171 NH2 ARG A 14 0.753 -6.514 -7.778 1.00 0.00 N ATOM 0 H ARG A 14 -3.417 -1.766 -5.532 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.470 -2.712 -2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.835 -4.761 -4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.671 -4.102 -5.527 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.010 -4.049 -3.607 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.157 -4.948 -2.657 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.432 -6.494 -3.682 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.165 -6.757 -4.355 1.00 0.00 H new ATOM 0 HE ARG A 14 0.532 -4.903 -5.896 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.558 -8.222 -5.385 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.124 -8.738 -7.018 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.085 -5.574 -7.992 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.802 -7.246 -8.487 1.00 0.00 H new ATOM 185 N CYS A 15 -0.350 -1.460 -3.341 1.00 0.00 N ATOM 186 CA CYS A 15 0.782 -0.558 -3.517 1.00 0.00 C ATOM 187 C CYS A 15 2.019 -1.322 -3.983 1.00 0.00 C ATOM 188 O CYS A 15 2.531 -2.187 -3.272 1.00 0.00 O ATOM 189 CB CYS A 15 1.084 0.176 -2.209 1.00 0.00 C ATOM 190 SG CYS A 15 2.449 1.376 -2.329 1.00 0.00 S ATOM 0 H CYS A 15 -0.449 -1.833 -2.397 1.00 0.00 H new ATOM 0 HA CYS A 15 0.518 0.172 -4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.184 0.697 -1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.326 -0.558 -1.440 1.00 0.00 H new ATOM 0 HG CYS A 15 1.974 2.583 -2.244 1.00 0.00 H new ATOM 195 N ASP A 16 2.493 -0.994 -5.180 1.00 0.00 N ATOM 196 CA ASP A 16 3.670 -1.648 -5.740 1.00 0.00 C ATOM 197 C ASP A 16 4.950 -1.014 -5.204 1.00 0.00 C ATOM 198 O ASP A 16 5.917 -0.820 -5.941 1.00 0.00 O ATOM 199 CB ASP A 16 3.647 -1.565 -7.267 1.00 0.00 C ATOM 200 CG ASP A 16 4.823 -2.280 -7.904 1.00 0.00 C ATOM 201 OD1 ASP A 16 4.949 -3.506 -7.704 1.00 0.00 O ATOM 202 OD2 ASP A 16 5.617 -1.614 -8.600 1.00 0.00 O ATOM 0 H ASP A 16 2.081 -0.280 -5.781 1.00 0.00 H new ATOM 0 HA ASP A 16 3.651 -2.696 -5.440 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.718 -1.998 -7.637 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.654 -0.518 -7.571 1.00 0.00 H new ATOM 207 N THR A 17 4.950 -0.693 -3.914 1.00 0.00 N ATOM 208 CA THR A 17 6.109 -0.079 -3.278 1.00 0.00 C ATOM 209 C THR A 17 6.433 -0.759 -1.953 1.00 0.00 C ATOM 210 O THR A 17 7.549 -1.236 -1.745 1.00 0.00 O ATOM 211 CB THR A 17 5.883 1.424 -3.030 1.00 0.00 C ATOM 212 OG1 THR A 17 5.557 2.081 -4.260 1.00 0.00 O ATOM 213 CG2 THR A 17 7.122 2.064 -2.421 1.00 0.00 C ATOM 0 H THR A 17 4.159 -0.848 -3.289 1.00 0.00 H new ATOM 0 HA THR A 17 6.949 -0.204 -3.962 1.00 0.00 H new ATOM 0 HB THR A 17 5.055 1.533 -2.330 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.413 3.036 -4.093 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.939 3.126 -2.255 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.351 1.582 -1.470 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.965 1.944 -3.101 1.00 0.00 H new ATOM 221 N CYS A 18 5.452 -0.800 -1.059 1.00 0.00 N ATOM 222 CA CYS A 18 5.632 -1.422 0.247 1.00 0.00 C ATOM 223 C CYS A 18 4.749 -2.659 0.388 1.00 0.00 C ATOM 224 O CYS A 18 4.482 -3.120 1.498 1.00 0.00 O ATOM 225 CB CYS A 18 5.310 -0.422 1.360 1.00 0.00 C ATOM 226 SG CYS A 18 3.621 0.256 1.284 1.00 0.00 S ATOM 0 H CYS A 18 4.523 -0.409 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 18 6.674 -1.730 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.451 -0.910 2.324 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.023 0.401 1.312 1.00 0.00 H new ATOM 0 HG CYS A 18 3.335 0.571 0.056 1.00 0.00 H new ATOM 231 N ASP A 19 4.300 -3.189 -0.744 1.00 0.00 N ATOM 232 CA ASP A 19 3.448 -4.373 -0.748 1.00 0.00 C ATOM 233 C ASP A 19 2.236 -4.174 0.156 1.00 0.00 C ATOM 234 O ASP A 19 1.959 -4.993 1.032 1.00 0.00 O ATOM 235 CB ASP A 19 4.242 -5.600 -0.295 1.00 0.00 C ATOM 236 CG ASP A 19 5.285 -6.022 -1.310 1.00 0.00 C ATOM 237 OD1 ASP A 19 6.213 -5.229 -1.571 1.00 0.00 O ATOM 238 OD2 ASP A 19 5.173 -7.146 -1.844 1.00 0.00 O ATOM 0 H ASP A 19 4.511 -2.818 -1.670 1.00 0.00 H new ATOM 0 HA ASP A 19 3.096 -4.533 -1.767 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.731 -5.382 0.655 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.556 -6.428 -0.118 1.00 0.00 H new ATOM 243 N LYS A 20 1.516 -3.078 -0.062 1.00 0.00 N ATOM 244 CA LYS A 20 0.332 -2.769 0.731 1.00 0.00 C ATOM 245 C LYS A 20 -0.936 -2.915 -0.104 1.00 0.00 C ATOM 246 O LYS A 20 -0.873 -3.191 -1.302 1.00 0.00 O ATOM 247 CB LYS A 20 0.426 -1.349 1.292 1.00 0.00 C ATOM 248 CG LYS A 20 1.021 -1.284 2.688 1.00 0.00 C ATOM 249 CD LYS A 20 0.666 0.018 3.386 1.00 0.00 C ATOM 250 CE LYS A 20 1.106 0.008 4.842 1.00 0.00 C ATOM 251 NZ LYS A 20 0.356 -1.000 5.642 1.00 0.00 N ATOM 0 H LYS A 20 1.732 -2.389 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 20 0.284 -3.477 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.031 -0.741 0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.571 -0.908 1.310 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.658 -2.125 3.279 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.105 -1.381 2.627 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.140 0.851 2.867 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.411 0.180 3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.173 -0.206 4.897 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.957 0.998 5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.478 -0.800 6.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.654 -0.954 5.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.720 -1.951 5.431 1.00 0.00 H new ATOM 265 N SER A 21 -2.085 -2.727 0.537 1.00 0.00 N ATOM 266 CA SER A 21 -3.369 -2.840 -0.147 1.00 0.00 C ATOM 267 C SER A 21 -4.438 -2.019 0.567 1.00 0.00 C ATOM 268 O SER A 21 -4.435 -1.906 1.793 1.00 0.00 O ATOM 269 CB SER A 21 -3.801 -4.305 -0.225 1.00 0.00 C ATOM 270 OG SER A 21 -3.694 -4.937 1.039 1.00 0.00 O ATOM 0 H SER A 21 -2.154 -2.496 1.528 1.00 0.00 H new ATOM 0 HA SER A 21 -3.251 -2.449 -1.158 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.830 -4.365 -0.579 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.182 -4.832 -0.952 1.00 0.00 H new ATOM 0 HG SER A 21 -3.978 -5.872 0.962 1.00 0.00 H new ATOM 276 N PHE A 22 -5.353 -1.448 -0.209 1.00 0.00 N ATOM 277 CA PHE A 22 -6.430 -0.637 0.347 1.00 0.00 C ATOM 278 C PHE A 22 -7.782 -1.072 -0.209 1.00 0.00 C ATOM 279 O PHE A 22 -7.860 -1.962 -1.056 1.00 0.00 O ATOM 280 CB PHE A 22 -6.191 0.843 0.041 1.00 0.00 C ATOM 281 CG PHE A 22 -4.899 1.370 0.596 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.684 0.927 0.098 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.899 2.308 1.616 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.494 1.410 0.608 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.711 2.794 2.130 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.507 2.345 1.624 1.00 0.00 C ATOM 0 H PHE A 22 -5.370 -1.532 -1.225 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.439 -0.781 1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.199 0.988 -1.039 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.017 1.427 0.447 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.667 0.196 -0.697 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.838 2.664 2.014 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.554 1.056 0.212 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.725 3.524 2.926 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.578 2.724 2.022 1.00 0.00 H new ATOM 296 N ARG A 23 -8.846 -0.436 0.273 1.00 0.00 N ATOM 297 CA ARG A 23 -10.195 -0.758 -0.174 1.00 0.00 C ATOM 298 C ARG A 23 -10.709 0.294 -1.153 1.00 0.00 C ATOM 299 O ARG A 23 -11.328 -0.036 -2.165 1.00 0.00 O ATOM 300 CB ARG A 23 -11.142 -0.861 1.023 1.00 0.00 C ATOM 301 CG ARG A 23 -10.724 -1.909 2.042 1.00 0.00 C ATOM 302 CD ARG A 23 -9.630 -1.387 2.961 1.00 0.00 C ATOM 303 NE ARG A 23 -9.324 -2.327 4.036 1.00 0.00 N ATOM 304 CZ ARG A 23 -8.171 -2.340 4.695 1.00 0.00 C ATOM 305 NH1 ARG A 23 -7.219 -1.469 4.390 1.00 0.00 N ATOM 306 NH2 ARG A 23 -7.967 -3.227 5.661 1.00 0.00 N ATOM 0 H ARG A 23 -8.799 0.305 0.973 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.161 -1.720 -0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.199 0.110 1.515 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.144 -1.095 0.664 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.589 -2.206 2.636 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.371 -2.801 1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.728 -1.196 2.379 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.941 -0.434 3.390 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.035 -3.011 4.295 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.371 -0.786 3.647 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.335 -1.481 4.898 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.696 -3.900 5.898 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.081 -3.236 6.166 1.00 0.00 H new ATOM 320 N GLN A 24 -10.447 1.560 -0.845 1.00 0.00 N ATOM 321 CA GLN A 24 -10.884 2.659 -1.697 1.00 0.00 C ATOM 322 C GLN A 24 -9.726 3.193 -2.533 1.00 0.00 C ATOM 323 O GLN A 24 -8.649 3.477 -2.010 1.00 0.00 O ATOM 324 CB GLN A 24 -11.478 3.785 -0.848 1.00 0.00 C ATOM 325 CG GLN A 24 -12.390 3.293 0.264 1.00 0.00 C ATOM 326 CD GLN A 24 -13.839 3.194 -0.170 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.376 4.111 -0.793 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.480 2.078 0.156 1.00 0.00 N ATOM 0 H GLN A 24 -9.934 1.850 -0.012 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.651 2.280 -2.372 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.666 4.366 -0.410 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -12.039 4.459 -1.495 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.049 2.315 0.603 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.315 3.969 1.116 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.996 1.344 0.673 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.457 1.955 -0.110 1.00 0.00 H new ATOM 337 N ARG A 25 -9.956 3.327 -3.835 1.00 0.00 N ATOM 338 CA ARG A 25 -8.931 3.826 -4.745 1.00 0.00 C ATOM 339 C ARG A 25 -8.345 5.140 -4.236 1.00 0.00 C ATOM 340 O ARG A 25 -7.155 5.407 -4.404 1.00 0.00 O ATOM 341 CB ARG A 25 -9.514 4.024 -6.145 1.00 0.00 C ATOM 342 CG ARG A 25 -8.459 4.214 -7.223 1.00 0.00 C ATOM 343 CD ARG A 25 -9.080 4.654 -8.539 1.00 0.00 C ATOM 344 NE ARG A 25 -8.157 4.497 -9.660 1.00 0.00 N ATOM 345 CZ ARG A 25 -8.260 5.174 -10.798 1.00 0.00 C ATOM 346 NH1 ARG A 25 -9.241 6.050 -10.965 1.00 0.00 N ATOM 347 NH2 ARG A 25 -7.381 4.975 -11.771 1.00 0.00 N ATOM 0 H ARG A 25 -10.843 3.097 -4.284 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.132 3.086 -4.793 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.129 3.161 -6.399 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.172 4.893 -6.136 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.733 4.958 -6.896 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.915 3.281 -7.370 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.981 4.071 -8.727 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.385 5.698 -8.465 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.391 3.831 -9.564 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.919 6.205 -10.219 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.318 6.569 -11.840 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.625 4.302 -11.646 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.461 5.495 -12.645 1.00 0.00 H new ATOM 361 N SER A 26 -9.189 5.956 -3.613 1.00 0.00 N ATOM 362 CA SER A 26 -8.756 7.244 -3.083 1.00 0.00 C ATOM 363 C SER A 26 -7.802 7.055 -1.908 1.00 0.00 C ATOM 364 O SER A 26 -7.019 7.946 -1.581 1.00 0.00 O ATOM 365 CB SER A 26 -9.966 8.072 -2.645 1.00 0.00 C ATOM 366 OG SER A 26 -9.561 9.246 -1.964 1.00 0.00 O ATOM 0 H SER A 26 -10.176 5.748 -3.463 1.00 0.00 H new ATOM 0 HA SER A 26 -8.228 7.776 -3.875 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.561 8.341 -3.517 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.605 7.473 -1.996 1.00 0.00 H new ATOM 0 HG SER A 26 -10.352 9.758 -1.696 1.00 0.00 H new ATOM 372 N ALA A 27 -7.874 5.887 -1.278 1.00 0.00 N ATOM 373 CA ALA A 27 -7.016 5.579 -0.140 1.00 0.00 C ATOM 374 C ALA A 27 -5.631 5.136 -0.601 1.00 0.00 C ATOM 375 O ALA A 27 -4.625 5.445 0.038 1.00 0.00 O ATOM 376 CB ALA A 27 -7.655 4.505 0.727 1.00 0.00 C ATOM 0 H ALA A 27 -8.517 5.139 -1.536 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.900 6.487 0.452 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.004 4.285 1.573 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.619 4.859 1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.801 3.600 0.137 1.00 0.00 H new ATOM 382 N LEU A 28 -5.588 4.410 -1.713 1.00 0.00 N ATOM 383 CA LEU A 28 -4.326 3.923 -2.259 1.00 0.00 C ATOM 384 C LEU A 28 -3.665 4.984 -3.133 1.00 0.00 C ATOM 385 O LEU A 28 -2.474 5.259 -2.999 1.00 0.00 O ATOM 386 CB LEU A 28 -4.558 2.648 -3.073 1.00 0.00 C ATOM 387 CG LEU A 28 -3.531 2.355 -4.167 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.394 1.507 -3.619 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.195 1.660 -5.348 1.00 0.00 C ATOM 0 H LEU A 28 -6.412 4.146 -2.254 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.660 3.699 -1.425 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.580 1.801 -2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.544 2.710 -3.535 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.116 3.302 -4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.673 1.309 -4.412 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.902 2.040 -2.806 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.791 0.563 -3.246 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.450 1.459 -6.118 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.637 0.720 -5.016 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.975 2.303 -5.757 1.00 0.00 H new ATOM 401 N ASN A 29 -4.449 5.579 -4.027 1.00 0.00 N ATOM 402 CA ASN A 29 -3.940 6.612 -4.922 1.00 0.00 C ATOM 403 C ASN A 29 -3.241 7.717 -4.136 1.00 0.00 C ATOM 404 O ASN A 29 -2.350 8.392 -4.651 1.00 0.00 O ATOM 405 CB ASN A 29 -5.081 7.204 -5.752 1.00 0.00 C ATOM 406 CG ASN A 29 -5.323 6.432 -7.035 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.549 5.545 -7.394 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.402 6.768 -7.732 1.00 0.00 N ATOM 0 H ASN A 29 -5.438 5.364 -4.151 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.213 6.152 -5.592 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.994 7.210 -5.157 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.851 8.242 -5.993 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.617 6.284 -8.604 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.016 7.510 -7.396 1.00 0.00 H new ATOM 415 N SER A 30 -3.653 7.897 -2.885 1.00 0.00 N ATOM 416 CA SER A 30 -3.070 8.922 -2.028 1.00 0.00 C ATOM 417 C SER A 30 -1.871 8.371 -1.260 1.00 0.00 C ATOM 418 O SER A 30 -0.883 9.073 -1.043 1.00 0.00 O ATOM 419 CB SER A 30 -4.117 9.454 -1.047 1.00 0.00 C ATOM 420 OG SER A 30 -4.822 10.551 -1.600 1.00 0.00 O ATOM 0 H SER A 30 -4.389 7.346 -2.443 1.00 0.00 H new ATOM 0 HA SER A 30 -2.729 9.740 -2.663 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.818 8.659 -0.791 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.630 9.760 -0.121 1.00 0.00 H new ATOM 0 HG SER A 30 -5.486 10.872 -0.955 1.00 0.00 H new ATOM 426 N HIS A 31 -1.967 7.110 -0.852 1.00 0.00 N ATOM 427 CA HIS A 31 -0.891 6.463 -0.109 1.00 0.00 C ATOM 428 C HIS A 31 0.378 6.381 -0.951 1.00 0.00 C ATOM 429 O HIS A 31 1.482 6.595 -0.450 1.00 0.00 O ATOM 430 CB HIS A 31 -1.317 5.062 0.331 1.00 0.00 C ATOM 431 CG HIS A 31 -0.174 4.196 0.760 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.367 4.236 2.028 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.531 3.260 0.082 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.356 3.365 2.111 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.476 2.759 0.944 1.00 0.00 N ATOM 0 H HIS A 31 -2.778 6.516 -1.023 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.681 7.065 0.775 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.026 5.149 1.155 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.842 4.576 -0.491 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.379 2.963 -0.945 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.963 3.180 2.985 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.160 2.036 0.719 1.00 0.00 H new ATOM 443 N ARG A 32 0.213 6.069 -2.233 1.00 0.00 N ATOM 444 CA ARG A 32 1.345 5.957 -3.144 1.00 0.00 C ATOM 445 C ARG A 32 2.099 7.280 -3.240 1.00 0.00 C ATOM 446 O ARG A 32 3.271 7.312 -3.614 1.00 0.00 O ATOM 447 CB ARG A 32 0.869 5.527 -4.533 1.00 0.00 C ATOM 448 CG ARG A 32 0.151 4.187 -4.543 1.00 0.00 C ATOM 449 CD ARG A 32 -0.258 3.784 -5.951 1.00 0.00 C ATOM 450 NE ARG A 32 -1.072 4.809 -6.598 1.00 0.00 N ATOM 451 CZ ARG A 32 -0.565 5.817 -7.300 1.00 0.00 C ATOM 452 NH1 ARG A 32 0.748 5.934 -7.444 1.00 0.00 N ATOM 453 NH2 ARG A 32 -1.372 6.709 -7.859 1.00 0.00 N ATOM 0 H ARG A 32 -0.694 5.889 -2.664 1.00 0.00 H new ATOM 0 HA ARG A 32 2.023 5.200 -2.749 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.201 6.291 -4.931 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.728 5.474 -5.202 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.801 3.422 -4.119 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.733 4.242 -3.908 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.634 3.599 -6.549 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.816 2.848 -5.913 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.086 4.748 -6.506 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.371 5.249 -7.016 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.135 6.709 -7.983 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.382 6.621 -7.750 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.982 7.482 -8.398 1.00 0.00 H new ATOM 467 N MET A 33 1.418 8.369 -2.901 1.00 0.00 N ATOM 468 CA MET A 33 2.023 9.695 -2.948 1.00 0.00 C ATOM 469 C MET A 33 3.130 9.825 -1.906 1.00 0.00 C ATOM 470 O MET A 33 4.182 10.405 -2.174 1.00 0.00 O ATOM 471 CB MET A 33 0.962 10.773 -2.720 1.00 0.00 C ATOM 472 CG MET A 33 -0.151 10.758 -3.755 1.00 0.00 C ATOM 473 SD MET A 33 -1.011 12.339 -3.872 1.00 0.00 S ATOM 474 CE MET A 33 -2.302 11.936 -5.047 1.00 0.00 C ATOM 0 H MET A 33 0.446 8.360 -2.591 1.00 0.00 H new ATOM 0 HA MET A 33 2.461 9.832 -3.937 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.528 10.640 -1.729 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.442 11.752 -2.729 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.267 10.503 -4.729 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.868 9.977 -3.501 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.921 12.816 -5.224 1.00 0.00 H new ATOM 0 HE2 MET A 33 -1.852 11.614 -5.986 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.920 11.132 -4.647 1.00 0.00 H new ATOM 484 N ILE A 34 2.884 9.282 -0.718 1.00 0.00 N ATOM 485 CA ILE A 34 3.860 9.338 0.363 1.00 0.00 C ATOM 486 C ILE A 34 5.204 8.772 -0.081 1.00 0.00 C ATOM 487 O ILE A 34 6.258 9.213 0.379 1.00 0.00 O ATOM 488 CB ILE A 34 3.373 8.562 1.601 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.703 7.075 1.461 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.877 8.762 1.797 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.876 6.185 2.362 1.00 0.00 C ATOM 0 H ILE A 34 2.018 8.799 -0.480 1.00 0.00 H new ATOM 0 HA ILE A 34 3.980 10.389 0.627 1.00 0.00 H new ATOM 0 HB ILE A 34 3.890 8.948 2.480 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.549 6.773 0.425 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.759 6.923 1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.548 8.207 2.676 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.667 9.822 1.937 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.343 8.400 0.918 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.164 5.145 2.209 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.048 6.460 3.403 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.819 6.308 2.124 1.00 0.00 H new ATOM 503 N HIS A 35 5.161 7.794 -0.980 1.00 0.00 N ATOM 504 CA HIS A 35 6.377 7.168 -1.488 1.00 0.00 C ATOM 505 C HIS A 35 7.045 8.053 -2.537 1.00 0.00 C ATOM 506 O HIS A 35 8.205 8.439 -2.391 1.00 0.00 O ATOM 507 CB HIS A 35 6.058 5.798 -2.088 1.00 0.00 C ATOM 508 CG HIS A 35 5.455 4.841 -1.107 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.978 4.621 0.149 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.364 4.045 -1.204 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.236 3.730 0.782 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.250 3.365 -0.017 1.00 0.00 N ATOM 0 H HIS A 35 4.298 7.418 -1.372 1.00 0.00 H new ATOM 0 HA HIS A 35 7.066 7.039 -0.654 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.372 5.928 -2.925 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.974 5.364 -2.490 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.808 5.075 0.530 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.706 3.961 -2.056 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.407 3.362 1.783 1.00 0.00 H new