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= 1.79 USER MOD Set 1.2: A 17 CYS SG : rot 137:sc= 0.72 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -0.268 K(o=0.2,f=-2.2) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -2.04! K(o=0.2!,f=-0.7) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.161 K(o=-0.16,f=-2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0986 USER MOD Single : A 24 SER OG : rot -92:sc= 0.359 USER MOD Single : A 26 HIS : no HD1:sc= -0.533 K(o=-0.53,f=0.011) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.292 -8.545 1.387 1.00 0.00 N ATOM 118 CA LYS A 10 5.958 -9.044 1.016 1.00 0.00 C ATOM 119 C LYS A 10 5.686 -9.067 -0.503 1.00 0.00 C ATOM 120 O LYS A 10 6.242 -8.291 -1.282 1.00 0.00 O ATOM 121 CB LYS A 10 4.881 -8.255 1.753 1.00 0.00 C ATOM 122 CG LYS A 10 4.467 -8.900 3.069 1.00 0.00 C ATOM 123 CD LYS A 10 4.577 -7.924 4.227 1.00 0.00 C ATOM 124 CE LYS A 10 4.079 -8.533 5.526 1.00 0.00 C ATOM 125 NZ LYS A 10 4.857 -8.052 6.697 1.00 0.00 N ATOM 0 HA LYS A 10 5.928 -10.089 1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.246 -7.247 1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.006 -8.158 1.111 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.441 -9.260 2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.096 -9.769 3.263 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.616 -7.615 4.345 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.001 -7.026 4.002 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.026 -8.286 5.663 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.146 -9.619 5.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.486 -8.491 7.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.857 -8.310 6.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.773 -7.018 6.769 1.00 0.00 H new ATOM 139 N PRO A 11 4.878 -10.042 -0.954 1.00 0.00 N ATOM 140 CA PRO A 11 4.566 -10.226 -2.379 1.00 0.00 C ATOM 141 C PRO A 11 3.707 -9.099 -2.959 1.00 0.00 C ATOM 142 O PRO A 11 3.601 -8.954 -4.178 1.00 0.00 O ATOM 143 CB PRO A 11 3.796 -11.549 -2.410 1.00 0.00 C ATOM 144 CG PRO A 11 3.242 -11.700 -1.037 1.00 0.00 C ATOM 145 CD PRO A 11 4.255 -11.085 -0.118 1.00 0.00 C ATOM 0 HA PRO A 11 5.472 -10.223 -2.985 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.002 -11.527 -3.156 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.451 -12.382 -2.666 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.278 -11.200 -0.947 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.080 -12.750 -0.794 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.788 -10.662 0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.986 -11.818 0.224 1.00 0.00 H new ATOM 153 N PHE A 12 3.079 -8.314 -2.093 1.00 0.00 N ATOM 154 CA PHE A 12 2.229 -7.221 -2.539 1.00 0.00 C ATOM 155 C PHE A 12 2.583 -5.925 -1.821 1.00 0.00 C ATOM 156 O PHE A 12 2.082 -5.642 -0.739 1.00 0.00 O ATOM 157 CB PHE A 12 0.756 -7.566 -2.315 1.00 0.00 C ATOM 158 CG PHE A 12 0.320 -8.812 -3.035 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.184 -8.821 -4.413 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.052 -9.974 -2.332 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.208 -9.968 -5.077 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.338 -11.124 -2.991 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.470 -11.120 -4.365 1.00 0.00 C ATOM 0 H PHE A 12 3.143 -8.415 -1.080 1.00 0.00 H new ATOM 0 HA PHE A 12 2.398 -7.075 -3.606 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.578 -7.691 -1.247 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.140 -6.730 -2.645 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.387 -7.921 -4.975 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.149 -9.982 -1.256 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.309 -9.962 -6.152 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.539 -12.026 -2.431 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.778 -12.017 -4.882 1.00 0.00 H new ATOM 173 N GLN A 13 3.502 -5.182 -2.404 1.00 0.00 N ATOM 174 CA GLN A 13 3.978 -3.928 -1.847 1.00 0.00 C ATOM 175 C GLN A 13 3.135 -2.753 -2.339 1.00 0.00 C ATOM 176 O GLN A 13 2.704 -2.742 -3.495 1.00 0.00 O ATOM 177 CB GLN A 13 5.418 -3.727 -2.294 1.00 0.00 C ATOM 178 CG GLN A 13 6.409 -3.475 -1.178 1.00 0.00 C ATOM 179 CD GLN A 13 7.657 -2.758 -1.667 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.727 -2.308 -2.813 1.00 0.00 O ATOM 181 NE2 GLN A 13 8.644 -2.624 -0.799 1.00 0.00 N ATOM 0 H GLN A 13 3.945 -5.433 -3.288 1.00 0.00 H new ATOM 0 HA GLN A 13 3.905 -3.969 -0.760 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.736 -4.610 -2.849 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.453 -2.886 -2.986 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.932 -2.880 -0.399 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.692 -4.425 -0.725 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.552 -3.009 0.141 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.498 -2.136 -1.069 1.00 0.00 H new ATOM 190 N CYS A 14 3.076 -1.689 -1.541 1.00 0.00 N ATOM 191 CA CYS A 14 2.488 -0.444 -2.004 1.00 0.00 C ATOM 192 C CYS A 14 3.409 0.195 -3.038 1.00 0.00 C ATOM 193 O CYS A 14 4.607 0.358 -2.790 1.00 0.00 O ATOM 194 CB CYS A 14 2.254 0.560 -0.873 1.00 0.00 C ATOM 195 SG CYS A 14 1.668 2.168 -1.517 1.00 0.00 S ATOM 0 H CYS A 14 3.425 -1.667 -0.583 1.00 0.00 H new ATOM 0 HA CYS A 14 1.518 -0.691 -2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.521 0.158 -0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.180 0.705 -0.316 1.00 0.00 H new ATOM 0 HG CYS A 14 1.929 3.103 -0.652 1.00 0.00 H new ATOM 200 N PRO A 15 2.866 0.593 -4.192 1.00 0.00 N ATOM 201 CA PRO A 15 3.650 1.221 -5.252 1.00 0.00 C ATOM 202 C PRO A 15 4.028 2.665 -4.931 1.00 0.00 C ATOM 203 O PRO A 15 4.741 3.310 -5.700 1.00 0.00 O ATOM 204 CB PRO A 15 2.716 1.166 -6.460 1.00 0.00 C ATOM 205 CG PRO A 15 1.345 1.168 -5.880 1.00 0.00 C ATOM 206 CD PRO A 15 1.446 0.453 -4.559 1.00 0.00 C ATOM 0 HA PRO A 15 4.602 0.714 -5.406 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.869 2.022 -7.118 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.892 0.271 -7.056 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.981 2.187 -5.744 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.641 0.664 -6.543 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.793 0.902 -3.810 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.157 -0.594 -4.648 1.00 0.00 H new ATOM 214 N ASP A 16 3.526 3.186 -3.817 1.00 0.00 N ATOM 215 CA ASP A 16 3.790 4.575 -3.450 1.00 0.00 C ATOM 216 C ASP A 16 4.592 4.680 -2.158 1.00 0.00 C ATOM 217 O ASP A 16 5.303 5.662 -1.944 1.00 0.00 O ATOM 218 CB ASP A 16 2.479 5.347 -3.300 1.00 0.00 C ATOM 219 CG ASP A 16 2.670 6.849 -3.414 1.00 0.00 C ATOM 220 OD1 ASP A 16 2.772 7.360 -4.551 1.00 0.00 O ATOM 221 OD2 ASP A 16 2.688 7.530 -2.367 1.00 0.00 O ATOM 0 H ASP A 16 2.940 2.675 -3.157 1.00 0.00 H new ATOM 0 HA ASP A 16 4.383 5.011 -4.254 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.776 5.015 -4.064 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.033 5.113 -2.333 1.00 0.00 H new ATOM 226 N CYS A 17 4.393 3.730 -1.252 1.00 0.00 N ATOM 227 CA CYS A 17 5.014 3.808 0.067 1.00 0.00 C ATOM 228 C CYS A 17 6.207 2.870 0.225 1.00 0.00 C ATOM 229 O CYS A 17 7.002 3.070 1.134 1.00 0.00 O ATOM 230 CB CYS A 17 3.996 3.497 1.159 1.00 0.00 C ATOM 231 SG CYS A 17 2.569 4.616 1.184 1.00 0.00 S ATOM 0 H CYS A 17 3.813 2.905 -1.403 1.00 0.00 H new ATOM 0 HA CYS A 17 5.379 4.830 0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.640 2.475 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.494 3.540 2.128 1.00 0.00 H new ATOM 0 HG CYS A 17 1.482 3.928 1.371 1.00 0.00 H new ATOM 236 N ASP A 18 6.141 1.728 -0.459 1.00 0.00 N ATOM 237 CA ASP A 18 7.054 0.585 -0.242 1.00 0.00 C ATOM 238 C ASP A 18 6.586 -0.171 0.997 1.00 0.00 C ATOM 239 O ASP A 18 7.179 -1.171 1.399 1.00 0.00 O ATOM 240 CB ASP A 18 8.560 0.981 -0.167 1.00 0.00 C ATOM 241 CG ASP A 18 9.164 1.072 1.233 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.519 0.018 1.803 1.00 0.00 O ATOM 243 OD2 ASP A 18 9.385 2.199 1.728 1.00 0.00 O ATOM 0 H ASP A 18 5.448 1.560 -1.189 1.00 0.00 H new ATOM 0 HA ASP A 18 7.003 -0.065 -1.116 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.134 0.254 -0.741 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.685 1.946 -0.658 1.00 0.00 H new ATOM 248 N ARG A 19 5.352 0.148 1.393 1.00 0.00 N ATOM 249 CA ARG A 19 4.630 -0.637 2.384 1.00 0.00 C ATOM 250 C ARG A 19 4.415 -2.033 1.841 1.00 0.00 C ATOM 251 O ARG A 19 4.531 -2.247 0.643 1.00 0.00 O ATOM 252 CB ARG A 19 3.289 0.010 2.700 1.00 0.00 C ATOM 253 CG ARG A 19 3.253 0.679 4.054 1.00 0.00 C ATOM 254 CD ARG A 19 2.035 1.559 4.197 1.00 0.00 C ATOM 255 NE ARG A 19 0.801 0.779 4.239 1.00 0.00 N ATOM 256 CZ ARG A 19 0.303 0.235 5.359 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.009 0.258 6.485 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.882 -0.361 5.346 1.00 0.00 N ATOM 0 H ARG A 19 4.833 0.951 1.037 1.00 0.00 H new ATOM 0 HA ARG A 19 5.213 -0.683 3.304 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.059 0.748 1.931 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.508 -0.749 2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.251 -0.079 4.837 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.154 1.276 4.191 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.121 2.152 5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.993 2.260 3.363 1.00 0.00 H new ATOM 0 HE ARG A 19 0.289 0.640 3.368 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.933 0.690 6.499 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.627 -0.157 7.335 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.420 -0.407 4.481 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.255 -0.773 6.201 1.00 0.00 H new ATOM 272 N SER A 20 4.196 -2.995 2.703 1.00 0.00 N ATOM 273 CA SER A 20 4.186 -4.373 2.245 1.00 0.00 C ATOM 274 C SER A 20 3.018 -5.172 2.798 1.00 0.00 C ATOM 275 O SER A 20 2.676 -5.072 3.979 1.00 0.00 O ATOM 276 CB SER A 20 5.511 -5.032 2.618 1.00 0.00 C ATOM 277 OG SER A 20 6.159 -4.321 3.662 1.00 0.00 O ATOM 0 H SER A 20 4.026 -2.862 3.700 1.00 0.00 H new ATOM 0 HA SER A 20 4.061 -4.363 1.162 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.334 -6.061 2.930 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.160 -5.072 1.743 1.00 0.00 H new ATOM 0 HG SER A 20 7.005 -4.764 3.884 1.00 0.00 H new ATOM 283 N PHE A 21 2.394 -5.951 1.921 1.00 0.00 N ATOM 284 CA PHE A 21 1.239 -6.761 2.290 1.00 0.00 C ATOM 285 C PHE A 21 1.366 -8.167 1.718 1.00 0.00 C ATOM 286 O PHE A 21 1.923 -8.362 0.638 1.00 0.00 O ATOM 287 CB PHE A 21 -0.054 -6.105 1.793 1.00 0.00 C ATOM 288 CG PHE A 21 -0.060 -4.616 1.973 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.497 -3.789 1.011 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.589 -4.048 3.117 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.525 -2.423 1.188 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.559 -2.685 3.300 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.003 -1.872 2.332 1.00 0.00 C ATOM 0 H PHE A 21 2.671 -6.039 0.943 1.00 0.00 H new ATOM 0 HA PHE A 21 1.203 -6.830 3.377 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.191 -6.339 0.737 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.902 -6.534 2.327 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.914 -4.220 0.113 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.030 -4.680 3.874 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.960 -1.787 0.431 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.970 -2.251 4.200 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.017 -0.802 2.474 1.00 0.00 H new ATOM 303 N SER A 22 0.851 -9.143 2.445 1.00 0.00 N ATOM 304 CA SER A 22 0.884 -10.527 2.003 1.00 0.00 C ATOM 305 C SER A 22 -0.327 -10.821 1.124 1.00 0.00 C ATOM 306 O SER A 22 -0.417 -11.872 0.488 1.00 0.00 O ATOM 307 CB SER A 22 0.891 -11.453 3.219 1.00 0.00 C ATOM 308 OG SER A 22 0.867 -10.700 4.423 1.00 0.00 O ATOM 0 H SER A 22 0.402 -9.002 3.350 1.00 0.00 H new ATOM 0 HA SER A 22 1.789 -10.698 1.420 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.027 -12.117 3.182 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.779 -12.084 3.197 1.00 0.00 H new ATOM 0 HG SER A 22 0.870 -11.310 5.190 1.00 0.00 H new ATOM 314 N ARG A 23 -1.272 -9.891 1.134 1.00 0.00 N ATOM 315 CA ARG A 23 -2.497 -10.015 0.368 1.00 0.00 C ATOM 316 C ARG A 23 -2.682 -8.828 -0.534 1.00 0.00 C ATOM 317 O ARG A 23 -2.539 -7.676 -0.119 1.00 0.00 O ATOM 318 CB ARG A 23 -3.694 -10.131 1.304 1.00 0.00 C ATOM 319 CG ARG A 23 -3.694 -11.395 2.133 1.00 0.00 C ATOM 320 CD ARG A 23 -5.092 -11.938 2.304 1.00 0.00 C ATOM 321 NE ARG A 23 -5.926 -11.041 3.090 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.094 -11.138 4.406 1.00 0.00 C ATOM 323 NH1 ARG A 23 -5.387 -12.014 5.110 1.00 0.00 N ATOM 324 NH2 ARG A 23 -6.939 -10.325 5.026 1.00 0.00 N ATOM 0 H ARG A 23 -1.207 -9.029 1.676 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.425 -10.915 -0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.708 -9.269 1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.610 -10.093 0.715 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.066 -12.146 1.655 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.258 -11.191 3.111 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.545 -12.091 1.325 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.047 -12.912 2.790 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.413 -10.290 2.601 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.711 -12.617 4.642 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.520 -12.084 6.119 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.459 -9.627 4.494 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.069 -10.398 6.035 1.00 0.00 H new ATOM 338 N SER A 24 -3.075 -9.127 -1.750 1.00 0.00 N ATOM 339 CA SER A 24 -3.386 -8.123 -2.730 1.00 0.00 C ATOM 340 C SER A 24 -4.592 -7.311 -2.272 1.00 0.00 C ATOM 341 O SER A 24 -4.693 -6.108 -2.525 1.00 0.00 O ATOM 342 CB SER A 24 -3.664 -8.833 -4.044 1.00 0.00 C ATOM 343 OG SER A 24 -3.800 -10.232 -3.839 1.00 0.00 O ATOM 0 H SER A 24 -3.188 -10.083 -2.086 1.00 0.00 H new ATOM 0 HA SER A 24 -2.555 -7.429 -2.859 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.575 -8.436 -4.492 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.853 -8.640 -4.746 1.00 0.00 H new ATOM 0 HG SER A 24 -2.928 -10.665 -3.952 1.00 0.00 H new ATOM 349 N ASP A 25 -5.453 -7.973 -1.509 1.00 0.00 N ATOM 350 CA ASP A 25 -6.605 -7.346 -0.905 1.00 0.00 C ATOM 351 C ASP A 25 -6.179 -6.292 0.116 1.00 0.00 C ATOM 352 O ASP A 25 -6.757 -5.204 0.176 1.00 0.00 O ATOM 353 CB ASP A 25 -7.463 -8.433 -0.251 1.00 0.00 C ATOM 354 CG ASP A 25 -7.653 -8.254 1.244 1.00 0.00 C ATOM 355 OD1 ASP A 25 -8.587 -7.539 1.647 1.00 0.00 O ATOM 356 OD2 ASP A 25 -6.872 -8.840 2.020 1.00 0.00 O ATOM 0 H ASP A 25 -5.364 -8.966 -1.295 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.188 -6.833 -1.670 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.441 -8.448 -0.732 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.003 -9.404 -0.435 1.00 0.00 H new ATOM 361 N HIS A 26 -5.142 -6.606 0.887 1.00 0.00 N ATOM 362 CA HIS A 26 -4.627 -5.686 1.892 1.00 0.00 C ATOM 363 C HIS A 26 -3.935 -4.505 1.234 1.00 0.00 C ATOM 364 O HIS A 26 -4.023 -3.377 1.719 1.00 0.00 O ATOM 365 CB HIS A 26 -3.667 -6.401 2.840 1.00 0.00 C ATOM 366 CG HIS A 26 -4.296 -6.738 4.153 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.668 -6.564 5.364 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.521 -7.230 4.437 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.480 -6.936 6.335 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.614 -7.343 5.803 1.00 0.00 N ATOM 0 H HIS A 26 -4.642 -7.493 0.833 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.471 -5.314 2.472 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.311 -7.316 2.367 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.795 -5.770 3.011 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.288 -7.488 3.721 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.253 -6.911 7.391 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.425 -7.685 6.319 1.00 0.00 H new ATOM 379 N LEU A 27 -3.344 -4.754 0.068 1.00 0.00 N ATOM 380 CA LEU A 27 -2.765 -3.690 -0.737 1.00 0.00 C ATOM 381 C LEU A 27 -3.828 -2.635 -1.013 1.00 0.00 C ATOM 382 O LEU A 27 -3.691 -1.477 -0.619 1.00 0.00 O ATOM 383 CB LEU A 27 -2.241 -4.234 -2.074 1.00 0.00 C ATOM 384 CG LEU A 27 -1.336 -3.288 -2.876 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.750 -2.194 -2.000 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.236 -4.053 -3.582 1.00 0.00 C ATOM 0 H LEU A 27 -3.255 -5.686 -0.338 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.931 -3.256 -0.186 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.690 -5.154 -1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.096 -4.501 -2.695 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.960 -2.809 -3.631 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.116 -1.545 -2.604 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.557 -1.607 -1.562 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.156 -2.644 -1.204 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.389 -3.358 -4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.373 -4.577 -2.845 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.678 -4.776 -4.267 1.00 0.00 H new ATOM 398 N ALA A 28 -4.891 -3.065 -1.682 1.00 0.00 N ATOM 399 CA ALA A 28 -5.993 -2.184 -2.037 1.00 0.00 C ATOM 400 C ALA A 28 -6.584 -1.495 -0.809 1.00 0.00 C ATOM 401 O ALA A 28 -6.905 -0.312 -0.859 1.00 0.00 O ATOM 402 CB ALA A 28 -7.074 -2.958 -2.778 1.00 0.00 C ATOM 0 H ALA A 28 -5.012 -4.029 -1.992 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.596 -1.409 -2.693 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.891 -2.285 -3.036 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.655 -3.387 -3.688 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.451 -3.758 -2.140 1.00 0.00 H new ATOM 408 N LEU A 29 -6.731 -2.240 0.285 1.00 0.00 N ATOM 409 CA LEU A 29 -7.282 -1.693 1.523 1.00 0.00 C ATOM 410 C LEU A 29 -6.503 -0.464 1.972 1.00 0.00 C ATOM 411 O LEU A 29 -7.087 0.565 2.321 1.00 0.00 O ATOM 412 CB LEU A 29 -7.265 -2.743 2.627 1.00 0.00 C ATOM 413 CG LEU A 29 -8.329 -3.829 2.502 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.166 -4.860 3.603 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.719 -3.221 2.543 1.00 0.00 C ATOM 0 H LEU A 29 -6.476 -3.226 0.339 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.313 -1.399 1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.284 -3.217 2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.391 -2.241 3.587 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.201 -4.327 1.541 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.933 -5.628 3.499 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.180 -5.319 3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.267 -4.375 4.574 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.465 -4.011 2.452 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.859 -2.697 3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.833 -2.518 1.718 1.00 0.00 H new ATOM 427 N HIS A 30 -5.185 -0.559 1.908 1.00 0.00 N ATOM 428 CA HIS A 30 -4.326 0.560 2.255 1.00 0.00 C ATOM 429 C HIS A 30 -4.357 1.608 1.148 1.00 0.00 C ATOM 430 O HIS A 30 -4.269 2.812 1.402 1.00 0.00 O ATOM 431 CB HIS A 30 -2.881 0.080 2.487 1.00 0.00 C ATOM 432 CG HIS A 30 -1.845 1.146 2.269 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.678 2.226 3.097 1.00 0.00 N ATOM 434 CD2 HIS A 30 -0.944 1.303 1.264 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.710 2.994 2.585 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.227 2.478 1.470 1.00 0.00 N ATOM 0 H HIS A 30 -4.687 -1.401 1.619 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.696 1.007 3.178 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.792 -0.296 3.506 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.674 -0.756 1.819 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.200 2.411 3.953 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.806 0.623 0.436 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.367 3.918 3.027 1.00 0.00 H new ATOM 444 N ARG A 31 -4.399 1.137 -0.087 1.00 0.00 N ATOM 445 CA ARG A 31 -4.299 2.015 -1.235 1.00 0.00 C ATOM 446 C ARG A 31 -5.585 2.798 -1.449 1.00 0.00 C ATOM 447 O ARG A 31 -5.634 3.705 -2.275 1.00 0.00 O ATOM 448 CB ARG A 31 -3.951 1.225 -2.491 1.00 0.00 C ATOM 449 CG ARG A 31 -2.505 0.770 -2.525 1.00 0.00 C ATOM 450 CD ARG A 31 -2.020 0.541 -3.946 1.00 0.00 C ATOM 451 NE ARG A 31 -1.858 1.795 -4.676 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.558 2.133 -5.761 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.483 1.315 -6.248 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.350 3.307 -6.342 1.00 0.00 N ATOM 0 H ARG A 31 -4.502 0.149 -0.318 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.498 2.726 -1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.602 0.353 -2.557 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.153 1.840 -3.368 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.877 1.519 -2.043 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.400 -0.151 -1.952 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.069 0.009 -3.923 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.730 -0.097 -4.473 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.163 2.458 -4.334 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.663 0.420 -5.793 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.013 1.581 -7.078 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.656 3.949 -5.960 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.884 3.567 -7.171 1.00 0.00 H new ATOM 468 N LYS A 32 -6.592 2.511 -0.639 1.00 0.00 N ATOM 469 CA LYS A 32 -7.838 3.259 -0.682 1.00 0.00 C ATOM 470 C LYS A 32 -7.589 4.698 -0.249 1.00 0.00 C ATOM 471 O LYS A 32 -8.218 5.629 -0.747 1.00 0.00 O ATOM 472 CB LYS A 32 -8.887 2.606 0.216 1.00 0.00 C ATOM 473 CG LYS A 32 -10.035 1.965 -0.550 1.00 0.00 C ATOM 474 CD LYS A 32 -9.530 1.046 -1.653 1.00 0.00 C ATOM 475 CE LYS A 32 -10.230 -0.304 -1.622 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.648 -0.209 -2.057 1.00 0.00 N ATOM 0 H LYS A 32 -6.571 1.765 0.056 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.216 3.256 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.404 1.847 0.831 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.290 3.358 0.895 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.661 1.397 0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.663 2.743 -0.983 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.691 1.518 -2.622 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.455 0.902 -1.543 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.699 -1.002 -2.269 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.188 -0.711 -0.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.086 -1.151 -2.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.163 0.437 -1.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.689 0.154 -3.031 1.00 0.00 H new ATOM 490 N ARG A 33 -6.569 4.883 0.580 1.00 0.00 N ATOM 491 CA ARG A 33 -6.160 6.209 1.000 1.00 0.00 C ATOM 492 C ARG A 33 -5.434 6.930 -0.129 1.00 0.00 C ATOM 493 O ARG A 33 -5.385 8.158 -0.166 1.00 0.00 O ATOM 494 CB ARG A 33 -5.264 6.123 2.234 1.00 0.00 C ATOM 495 CG ARG A 33 -5.865 6.774 3.457 1.00 0.00 C ATOM 496 CD ARG A 33 -5.904 8.280 3.300 1.00 0.00 C ATOM 497 NE ARG A 33 -6.313 8.931 4.534 1.00 0.00 N ATOM 498 CZ ARG A 33 -6.811 10.163 4.605 1.00 0.00 C ATOM 499 NH1 ARG A 33 -6.874 10.924 3.520 1.00 0.00 N ATOM 500 NH2 ARG A 33 -7.213 10.649 5.770 1.00 0.00 N ATOM 0 H ARG A 33 -6.011 4.126 0.974 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.054 6.779 1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.059 5.075 2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.307 6.596 2.013 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.874 6.394 3.618 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.281 6.511 4.339 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.919 8.642 3.005 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.595 8.546 2.500 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.211 8.408 5.404 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.540 10.565 2.625 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.257 11.868 3.580 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.141 10.079 6.613 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.595 11.593 5.824 1.00 0.00 H new ATOM 514 N HIS A 34 -4.964 6.164 -1.099 1.00 0.00 N ATOM 515 CA HIS A 34 -4.321 6.736 -2.272 1.00 0.00 C ATOM 516 C HIS A 34 -5.365 7.066 -3.330 1.00 0.00 C ATOM 517 O HIS A 34 -5.069 7.709 -4.334 1.00 0.00 O ATOM 518 CB HIS A 34 -3.277 5.771 -2.842 1.00 0.00 C ATOM 519 CG HIS A 34 -2.089 5.575 -1.950 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.204 6.573 -1.619 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.647 4.460 -1.311 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.276 6.049 -0.806 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.499 4.768 -0.587 1.00 0.00 N ATOM 0 H HIS A 34 -5.015 5.145 -1.098 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.813 7.654 -1.975 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.748 4.805 -3.023 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.938 6.146 -3.808 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.114 3.487 -1.358 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.549 6.605 -0.384 1.00 0.00 H new ATOM 0 HE2 HIS A 34 0.054 4.136 -0.008 1.00 0.00 H new