USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=9 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 MET CE :methyl -143:sc= -0.0111 (180deg=-1.72!) USER MOD Set 2.1: A 15 CYS SG : rot -148:sc= -1.37 USER MOD Set 2.2: A 17 THR OG1 : rot 94:sc= 0.0978 USER MOD Set 2.3: A 18 CYS SG : rot -104:sc= -0.906 USER MOD Set 2.4: A 31 HIS : no HD1:sc= -2.61! C(o=-4.1!,f=-7.9!) USER MOD Set 2.5: A 35 HIS : no HE2:sc= 0.644 K(o=-4.1,f=-8.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.024) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0301 K(o=-0.03,f=-1.4) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.72! C(o=-1.7!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.771 -7.365 -1.722 1.00 0.00 N ATOM 106 CA LYS A 11 -8.297 -6.115 -2.256 1.00 0.00 C ATOM 107 C LYS A 11 -7.767 -5.857 -3.663 1.00 0.00 C ATOM 108 O LYS A 11 -6.670 -6.282 -4.026 1.00 0.00 O ATOM 109 CB LYS A 11 -7.925 -4.948 -1.338 1.00 0.00 C ATOM 110 CG LYS A 11 -8.388 -5.132 0.097 1.00 0.00 C ATOM 111 CD LYS A 11 -9.818 -5.641 0.161 1.00 0.00 C ATOM 112 CE LYS A 11 -10.776 -4.705 -0.559 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.176 -4.866 -0.077 1.00 0.00 N ATOM 0 HA LYS A 11 -9.383 -6.199 -2.306 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.843 -4.819 -1.348 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.359 -4.031 -1.736 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.728 -5.834 0.606 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.315 -4.183 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.872 -6.633 -0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.122 -5.744 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.457 -3.674 -0.410 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.736 -4.899 -1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.798 -4.211 -0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.490 -5.844 -0.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.219 -4.656 0.941 1.00 0.00 H new ATOM 127 N PRO A 12 -8.562 -5.144 -4.474 1.00 0.00 N ATOM 128 CA PRO A 12 -8.192 -4.812 -5.853 1.00 0.00 C ATOM 129 C PRO A 12 -7.052 -3.802 -5.921 1.00 0.00 C ATOM 130 O PRO A 12 -6.287 -3.778 -6.885 1.00 0.00 O ATOM 131 CB PRO A 12 -9.476 -4.210 -6.430 1.00 0.00 C ATOM 132 CG PRO A 12 -10.210 -3.680 -5.247 1.00 0.00 C ATOM 133 CD PRO A 12 -9.883 -4.606 -4.108 1.00 0.00 C ATOM 0 HA PRO A 12 -7.831 -5.684 -6.399 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.255 -3.419 -7.146 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.064 -4.962 -6.957 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.901 -2.659 -5.021 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.284 -3.654 -5.433 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.851 -4.076 -3.156 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.626 -5.398 -4.008 1.00 0.00 H new ATOM 141 N PHE A 13 -6.944 -2.969 -4.891 1.00 0.00 N ATOM 142 CA PHE A 13 -5.897 -1.956 -4.833 1.00 0.00 C ATOM 143 C PHE A 13 -4.691 -2.464 -4.048 1.00 0.00 C ATOM 144 O PHE A 13 -4.837 -3.043 -2.972 1.00 0.00 O ATOM 145 CB PHE A 13 -6.433 -0.674 -4.194 1.00 0.00 C ATOM 146 CG PHE A 13 -7.779 -0.261 -4.717 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.941 -0.726 -4.121 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.884 0.593 -5.803 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.181 -0.349 -4.601 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.121 0.974 -6.287 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.271 0.504 -5.684 1.00 0.00 C ATOM 0 H PHE A 13 -7.569 -2.976 -4.085 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.579 -1.739 -5.853 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.499 -0.815 -3.115 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.722 0.134 -4.367 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.877 -1.390 -3.272 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.988 0.966 -6.277 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.079 -0.721 -4.130 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.188 1.638 -7.136 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.239 0.803 -6.058 1.00 0.00 H new ATOM 161 N ARG A 14 -3.500 -2.241 -4.595 1.00 0.00 N ATOM 162 CA ARG A 14 -2.269 -2.677 -3.947 1.00 0.00 C ATOM 163 C ARG A 14 -1.100 -1.778 -4.339 1.00 0.00 C ATOM 164 O ARG A 14 -0.948 -1.412 -5.505 1.00 0.00 O ATOM 165 CB ARG A 14 -1.957 -4.128 -4.320 1.00 0.00 C ATOM 166 CG ARG A 14 -0.835 -4.740 -3.498 1.00 0.00 C ATOM 167 CD ARG A 14 -0.513 -6.153 -3.960 1.00 0.00 C ATOM 168 NE ARG A 14 -0.111 -6.192 -5.364 1.00 0.00 N ATOM 169 CZ ARG A 14 0.640 -7.155 -5.887 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.067 -8.154 -5.127 1.00 0.00 N ATOM 171 NH2 ARG A 14 0.964 -7.120 -7.173 1.00 0.00 N ATOM 0 H ARG A 14 -3.362 -1.761 -5.485 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.412 -2.609 -2.869 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.858 -4.729 -4.194 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.689 -4.173 -5.376 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.057 -4.118 -3.577 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.120 -4.756 -2.446 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.286 -6.563 -3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.386 -6.789 -3.815 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.424 -5.439 -5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.819 -8.185 -4.138 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.643 -8.892 -5.531 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.636 -6.353 -7.761 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.541 -7.860 -7.574 1.00 0.00 H new ATOM 185 N CYS A 15 -0.277 -1.424 -3.358 1.00 0.00 N ATOM 186 CA CYS A 15 0.877 -0.567 -3.599 1.00 0.00 C ATOM 187 C CYS A 15 2.096 -1.395 -3.997 1.00 0.00 C ATOM 188 O CYS A 15 2.584 -2.214 -3.219 1.00 0.00 O ATOM 189 CB CYS A 15 1.194 0.259 -2.351 1.00 0.00 C ATOM 190 SG CYS A 15 2.710 1.260 -2.487 1.00 0.00 S ATOM 0 H CYS A 15 -0.388 -1.718 -2.388 1.00 0.00 H new ATOM 0 HA CYS A 15 0.633 0.106 -4.421 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.353 0.920 -2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.290 -0.413 -1.498 1.00 0.00 H new ATOM 0 HG CYS A 15 3.271 1.358 -1.319 1.00 0.00 H new ATOM 195 N ASP A 16 2.581 -1.174 -5.214 1.00 0.00 N ATOM 196 CA ASP A 16 3.744 -1.898 -5.716 1.00 0.00 C ATOM 197 C ASP A 16 5.037 -1.256 -5.225 1.00 0.00 C ATOM 198 O ASP A 16 6.022 -1.175 -5.961 1.00 0.00 O ATOM 199 CB ASP A 16 3.726 -1.935 -7.245 1.00 0.00 C ATOM 200 CG ASP A 16 4.417 -3.165 -7.802 1.00 0.00 C ATOM 201 OD1 ASP A 16 5.259 -3.747 -7.087 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.115 -3.544 -8.952 1.00 0.00 O ATOM 0 H ASP A 16 2.188 -0.500 -5.871 1.00 0.00 H new ATOM 0 HA ASP A 16 3.699 -2.918 -5.335 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.694 -1.912 -7.594 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.214 -1.041 -7.633 1.00 0.00 H new ATOM 207 N THR A 17 5.029 -0.798 -3.977 1.00 0.00 N ATOM 208 CA THR A 17 6.200 -0.161 -3.389 1.00 0.00 C ATOM 209 C THR A 17 6.539 -0.776 -2.036 1.00 0.00 C ATOM 210 O THR A 17 7.663 -1.225 -1.810 1.00 0.00 O ATOM 211 CB THR A 17 5.986 1.354 -3.212 1.00 0.00 C ATOM 212 OG1 THR A 17 5.437 1.914 -4.410 1.00 0.00 O ATOM 213 CG2 THR A 17 7.297 2.050 -2.875 1.00 0.00 C ATOM 0 H THR A 17 4.224 -0.857 -3.354 1.00 0.00 H new ATOM 0 HA THR A 17 7.029 -0.325 -4.078 1.00 0.00 H new ATOM 0 HB THR A 17 5.290 1.507 -2.388 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.460 1.947 -4.338 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.121 3.119 -2.755 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.698 1.642 -1.947 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.012 1.889 -3.681 1.00 0.00 H new ATOM 221 N CYS A 18 5.560 -0.793 -1.137 1.00 0.00 N ATOM 222 CA CYS A 18 5.754 -1.353 0.195 1.00 0.00 C ATOM 223 C CYS A 18 4.856 -2.568 0.410 1.00 0.00 C ATOM 224 O CYS A 18 4.705 -3.050 1.533 1.00 0.00 O ATOM 225 CB CYS A 18 5.465 -0.296 1.262 1.00 0.00 C ATOM 226 SG CYS A 18 3.761 0.348 1.229 1.00 0.00 S ATOM 0 H CYS A 18 4.624 -0.425 -1.307 1.00 0.00 H new ATOM 0 HA CYS A 18 6.793 -1.671 0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.661 -0.724 2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.159 0.535 1.132 1.00 0.00 H new ATOM 0 HG CYS A 18 3.756 1.537 0.703 1.00 0.00 H new ATOM 231 N ASP A 19 4.263 -3.057 -0.673 1.00 0.00 N ATOM 232 CA ASP A 19 3.381 -4.217 -0.605 1.00 0.00 C ATOM 233 C ASP A 19 2.159 -3.920 0.259 1.00 0.00 C ATOM 234 O ASP A 19 1.795 -4.709 1.131 1.00 0.00 O ATOM 235 CB ASP A 19 4.134 -5.425 -0.046 1.00 0.00 C ATOM 236 CG ASP A 19 3.300 -6.691 -0.073 1.00 0.00 C ATOM 237 OD1 ASP A 19 3.235 -7.334 -1.141 1.00 0.00 O ATOM 238 OD2 ASP A 19 2.712 -7.037 0.973 1.00 0.00 O ATOM 0 H ASP A 19 4.377 -2.668 -1.609 1.00 0.00 H new ATOM 0 HA ASP A 19 3.043 -4.445 -1.616 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.045 -5.581 -0.624 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.439 -5.216 0.979 1.00 0.00 H new ATOM 243 N LYS A 20 1.530 -2.776 0.012 1.00 0.00 N ATOM 244 CA LYS A 20 0.349 -2.373 0.766 1.00 0.00 C ATOM 245 C LYS A 20 -0.921 -2.610 -0.045 1.00 0.00 C ATOM 246 O LYS A 20 -0.860 -2.977 -1.218 1.00 0.00 O ATOM 247 CB LYS A 20 0.448 -0.897 1.158 1.00 0.00 C ATOM 248 CG LYS A 20 0.990 -0.675 2.560 1.00 0.00 C ATOM 249 CD LYS A 20 -0.130 -0.572 3.581 1.00 0.00 C ATOM 250 CE LYS A 20 0.381 -0.805 4.994 1.00 0.00 C ATOM 251 NZ LYS A 20 1.398 0.208 5.391 1.00 0.00 N ATOM 0 H LYS A 20 1.819 -2.111 -0.705 1.00 0.00 H new ATOM 0 HA LYS A 20 0.301 -2.980 1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.090 -0.382 0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.540 -0.443 1.083 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.654 -1.497 2.829 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.587 0.237 2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.592 0.413 3.518 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.905 -1.303 3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.455 -0.773 5.692 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.816 -1.802 5.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.634 0.088 6.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.256 0.082 4.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.015 1.163 5.237 1.00 0.00 H new ATOM 265 N SER A 21 -2.070 -2.397 0.589 1.00 0.00 N ATOM 266 CA SER A 21 -3.355 -2.591 -0.073 1.00 0.00 C ATOM 267 C SER A 21 -4.444 -1.763 0.602 1.00 0.00 C ATOM 268 O SER A 21 -4.394 -1.516 1.807 1.00 0.00 O ATOM 269 CB SER A 21 -3.741 -4.071 -0.061 1.00 0.00 C ATOM 270 OG SER A 21 -3.594 -4.625 1.235 1.00 0.00 O ATOM 0 H SER A 21 -2.137 -2.090 1.559 1.00 0.00 H new ATOM 0 HA SER A 21 -3.258 -2.258 -1.106 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.773 -4.184 -0.393 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.117 -4.619 -0.767 1.00 0.00 H new ATOM 0 HG SER A 21 -3.848 -5.571 1.217 1.00 0.00 H new ATOM 276 N PHE A 22 -5.428 -1.338 -0.183 1.00 0.00 N ATOM 277 CA PHE A 22 -6.530 -0.537 0.338 1.00 0.00 C ATOM 278 C PHE A 22 -7.856 -0.969 -0.281 1.00 0.00 C ATOM 279 O PHE A 22 -7.883 -1.734 -1.246 1.00 0.00 O ATOM 280 CB PHE A 22 -6.285 0.948 0.060 1.00 0.00 C ATOM 281 CG PHE A 22 -5.010 1.467 0.662 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.781 1.006 0.219 1.00 0.00 C ATOM 283 CD2 PHE A 22 -5.042 2.417 1.670 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.607 1.482 0.772 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.871 2.898 2.227 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.652 2.430 1.776 1.00 0.00 C ATOM 0 H PHE A 22 -5.485 -1.535 -1.182 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.583 -0.694 1.415 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.261 1.109 -1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.123 1.526 0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.740 0.267 -0.567 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.993 2.786 2.025 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.655 1.113 0.419 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.910 3.638 3.013 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.736 2.805 2.208 1.00 0.00 H new ATOM 296 N ARG A 23 -8.954 -0.475 0.282 1.00 0.00 N ATOM 297 CA ARG A 23 -10.283 -0.810 -0.213 1.00 0.00 C ATOM 298 C ARG A 23 -10.817 0.288 -1.128 1.00 0.00 C ATOM 299 O ARG A 23 -11.514 0.011 -2.104 1.00 0.00 O ATOM 300 CB ARG A 23 -11.246 -1.027 0.956 1.00 0.00 C ATOM 301 CG ARG A 23 -10.749 -2.039 1.975 1.00 0.00 C ATOM 302 CD ARG A 23 -11.841 -2.416 2.964 1.00 0.00 C ATOM 303 NE ARG A 23 -12.160 -1.317 3.872 1.00 0.00 N ATOM 304 CZ ARG A 23 -12.652 -1.492 5.093 1.00 0.00 C ATOM 305 NH1 ARG A 23 -12.879 -2.716 5.551 1.00 0.00 N ATOM 306 NH2 ARG A 23 -12.917 -0.442 5.860 1.00 0.00 N ATOM 0 H ARG A 23 -8.949 0.159 1.081 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.206 -1.732 -0.789 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.417 -0.074 1.457 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.208 -1.359 0.566 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.398 -2.933 1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.896 -1.626 2.513 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.739 -2.708 2.419 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.523 -3.283 3.542 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.996 -0.363 3.551 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.676 -3.526 4.965 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.257 -2.848 6.489 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.743 0.501 5.512 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.295 -0.578 6.798 1.00 0.00 H new ATOM 320 N GLN A 24 -10.484 1.534 -0.805 1.00 0.00 N ATOM 321 CA GLN A 24 -10.931 2.673 -1.597 1.00 0.00 C ATOM 322 C GLN A 24 -9.799 3.207 -2.469 1.00 0.00 C ATOM 323 O GLN A 24 -8.699 3.469 -1.983 1.00 0.00 O ATOM 324 CB GLN A 24 -11.454 3.783 -0.684 1.00 0.00 C ATOM 325 CG GLN A 24 -12.372 3.281 0.419 1.00 0.00 C ATOM 326 CD GLN A 24 -13.827 3.244 -0.006 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.149 3.437 -1.179 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.716 2.993 0.948 1.00 0.00 N ATOM 0 H GLN A 24 -9.907 1.780 -0.001 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.739 2.337 -2.247 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.607 4.300 -0.233 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.991 4.515 -1.287 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.060 2.281 0.720 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.269 3.924 1.293 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.405 2.839 1.907 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.710 2.954 0.722 1.00 0.00 H new ATOM 337 N ARG A 25 -10.077 3.366 -3.759 1.00 0.00 N ATOM 338 CA ARG A 25 -9.081 3.867 -4.699 1.00 0.00 C ATOM 339 C ARG A 25 -8.469 5.171 -4.198 1.00 0.00 C ATOM 340 O ARG A 25 -7.287 5.438 -4.416 1.00 0.00 O ATOM 341 CB ARG A 25 -9.712 4.083 -6.076 1.00 0.00 C ATOM 342 CG ARG A 25 -8.695 4.224 -7.196 1.00 0.00 C ATOM 343 CD ARG A 25 -9.372 4.465 -8.536 1.00 0.00 C ATOM 344 NE ARG A 25 -10.353 3.428 -8.849 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.379 3.611 -9.672 1.00 0.00 C ATOM 346 NH1 ARG A 25 -11.557 4.784 -10.264 1.00 0.00 N ATOM 347 NH2 ARG A 25 -12.228 2.619 -9.906 1.00 0.00 N ATOM 0 H ARG A 25 -10.983 3.155 -4.177 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.289 3.123 -4.782 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.372 3.245 -6.299 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.333 4.978 -6.045 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.020 5.051 -6.974 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.086 3.322 -7.252 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.864 5.437 -8.524 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.618 4.499 -9.322 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.244 2.513 -8.411 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.905 5.548 -10.088 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.346 4.922 -10.896 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.093 1.715 -9.454 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.016 2.760 -10.538 1.00 0.00 H new ATOM 361 N SER A 26 -9.281 5.981 -3.526 1.00 0.00 N ATOM 362 CA SER A 26 -8.821 7.260 -2.998 1.00 0.00 C ATOM 363 C SER A 26 -7.851 7.051 -1.838 1.00 0.00 C ATOM 364 O SER A 26 -7.067 7.938 -1.503 1.00 0.00 O ATOM 365 CB SER A 26 -10.011 8.103 -2.537 1.00 0.00 C ATOM 366 OG SER A 26 -9.582 9.208 -1.760 1.00 0.00 O ATOM 0 H SER A 26 -10.261 5.774 -3.334 1.00 0.00 H new ATOM 0 HA SER A 26 -8.298 7.788 -3.796 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.567 8.458 -3.405 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.693 7.486 -1.952 1.00 0.00 H new ATOM 0 HG SER A 26 -10.361 9.732 -1.479 1.00 0.00 H new ATOM 372 N ALA A 27 -7.911 5.871 -1.230 1.00 0.00 N ATOM 373 CA ALA A 27 -7.038 5.544 -0.110 1.00 0.00 C ATOM 374 C ALA A 27 -5.664 5.096 -0.597 1.00 0.00 C ATOM 375 O ALA A 27 -4.648 5.364 0.046 1.00 0.00 O ATOM 376 CB ALA A 27 -7.671 4.463 0.755 1.00 0.00 C ATOM 0 H ALA A 27 -8.555 5.126 -1.494 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.906 6.444 0.490 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.008 4.229 1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.626 4.819 1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.833 3.566 0.157 1.00 0.00 H new ATOM 382 N LEU A 28 -5.639 4.412 -1.736 1.00 0.00 N ATOM 383 CA LEU A 28 -4.389 3.926 -2.310 1.00 0.00 C ATOM 384 C LEU A 28 -3.732 5.000 -3.171 1.00 0.00 C ATOM 385 O LEU A 28 -2.539 5.270 -3.041 1.00 0.00 O ATOM 386 CB LEU A 28 -4.643 2.670 -3.145 1.00 0.00 C ATOM 387 CG LEU A 28 -3.619 2.375 -4.241 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.501 1.494 -3.705 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.292 1.718 -5.437 1.00 0.00 C ATOM 0 H LEU A 28 -6.470 4.181 -2.280 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.713 3.679 -1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.683 1.813 -2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.626 2.758 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.184 3.319 -4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.782 1.295 -4.500 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.000 2.003 -2.881 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.919 0.552 -3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.548 1.515 -6.207 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.755 0.782 -5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.055 2.385 -5.837 1.00 0.00 H new ATOM 401 N ASN A 29 -4.520 5.610 -4.050 1.00 0.00 N ATOM 402 CA ASN A 29 -4.015 6.656 -4.933 1.00 0.00 C ATOM 403 C ASN A 29 -3.265 7.722 -4.139 1.00 0.00 C ATOM 404 O ASN A 29 -2.366 8.380 -4.661 1.00 0.00 O ATOM 405 CB ASN A 29 -5.167 7.298 -5.709 1.00 0.00 C ATOM 406 CG ASN A 29 -5.532 6.514 -6.955 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.786 5.637 -7.391 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.684 6.829 -7.536 1.00 0.00 N ATOM 0 H ASN A 29 -5.511 5.398 -4.170 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.322 6.198 -5.639 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.040 7.373 -5.061 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.890 8.314 -5.990 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.982 6.337 -8.378 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.271 7.563 -7.140 1.00 0.00 H new ATOM 415 N SER A 30 -3.643 7.885 -2.875 1.00 0.00 N ATOM 416 CA SER A 30 -3.008 8.873 -2.010 1.00 0.00 C ATOM 417 C SER A 30 -1.847 8.254 -1.238 1.00 0.00 C ATOM 418 O SER A 30 -0.841 8.913 -0.972 1.00 0.00 O ATOM 419 CB SER A 30 -4.031 9.458 -1.033 1.00 0.00 C ATOM 420 OG SER A 30 -4.693 10.576 -1.597 1.00 0.00 O ATOM 0 H SER A 30 -4.385 7.347 -2.428 1.00 0.00 H new ATOM 0 HA SER A 30 -2.617 9.673 -2.639 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.762 8.695 -0.767 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.530 9.755 -0.111 1.00 0.00 H new ATOM 0 HG SER A 30 -5.342 10.930 -0.954 1.00 0.00 H new ATOM 426 N HIS A 31 -1.993 6.982 -0.882 1.00 0.00 N ATOM 427 CA HIS A 31 -0.957 6.272 -0.141 1.00 0.00 C ATOM 428 C HIS A 31 0.323 6.163 -0.965 1.00 0.00 C ATOM 429 O HIS A 31 1.427 6.274 -0.431 1.00 0.00 O ATOM 430 CB HIS A 31 -1.445 4.876 0.250 1.00 0.00 C ATOM 431 CG HIS A 31 -0.336 3.916 0.549 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.276 3.832 1.783 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.271 2.992 -0.233 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.212 2.901 1.745 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.229 2.375 0.534 1.00 0.00 N ATOM 0 H HIS A 31 -2.818 6.422 -1.095 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.739 6.840 0.764 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.090 4.957 1.125 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.055 4.473 -0.559 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.044 2.780 -1.267 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.855 2.618 2.565 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.852 1.631 0.219 1.00 0.00 H new ATOM 443 N ARG A 32 0.166 5.946 -2.266 1.00 0.00 N ATOM 444 CA ARG A 32 1.308 5.820 -3.163 1.00 0.00 C ATOM 445 C ARG A 32 2.105 7.121 -3.214 1.00 0.00 C ATOM 446 O ARG A 32 3.301 7.117 -3.502 1.00 0.00 O ATOM 447 CB ARG A 32 0.841 5.441 -4.569 1.00 0.00 C ATOM 448 CG ARG A 32 -0.005 4.179 -4.610 1.00 0.00 C ATOM 449 CD ARG A 32 0.098 3.482 -5.958 1.00 0.00 C ATOM 450 NE ARG A 32 1.442 2.966 -6.205 1.00 0.00 N ATOM 451 CZ ARG A 32 1.708 1.995 -7.072 1.00 0.00 C ATOM 452 NH1 ARG A 32 0.728 1.439 -7.771 1.00 0.00 N ATOM 453 NH2 ARG A 32 2.956 1.579 -7.242 1.00 0.00 N ATOM 0 H ARG A 32 -0.741 5.854 -2.723 1.00 0.00 H new ATOM 0 HA ARG A 32 1.955 5.032 -2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.266 6.267 -4.987 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.713 5.304 -5.208 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.317 3.498 -3.822 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.046 4.431 -4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.618 2.662 -5.998 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.173 4.181 -6.749 1.00 0.00 H new ATOM 0 HE ARG A 32 2.218 3.373 -5.684 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.233 1.757 -7.644 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.935 0.694 -8.436 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.713 2.005 -6.707 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.159 0.833 -7.908 1.00 0.00 H new ATOM 467 N MET A 33 1.432 8.232 -2.932 1.00 0.00 N ATOM 468 CA MET A 33 2.078 9.540 -2.945 1.00 0.00 C ATOM 469 C MET A 33 3.167 9.619 -1.880 1.00 0.00 C ATOM 470 O MET A 33 4.262 10.121 -2.135 1.00 0.00 O ATOM 471 CB MET A 33 1.044 10.645 -2.717 1.00 0.00 C ATOM 472 CG MET A 33 -0.002 10.734 -3.817 1.00 0.00 C ATOM 473 SD MET A 33 -0.842 12.329 -3.848 1.00 0.00 S ATOM 474 CE MET A 33 -2.456 11.849 -4.460 1.00 0.00 C ATOM 0 H MET A 33 0.441 8.253 -2.692 1.00 0.00 H new ATOM 0 HA MET A 33 2.540 9.680 -3.922 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.544 10.472 -1.764 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.559 11.603 -2.638 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.475 10.560 -4.782 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.738 9.942 -3.678 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.838 12.623 -5.125 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.373 10.910 -5.006 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.140 11.722 -3.621 1.00 0.00 H new ATOM 484 N ILE A 34 2.859 9.121 -0.687 1.00 0.00 N ATOM 485 CA ILE A 34 3.812 9.135 0.416 1.00 0.00 C ATOM 486 C ILE A 34 5.165 8.581 -0.020 1.00 0.00 C ATOM 487 O ILE A 34 6.198 8.903 0.568 1.00 0.00 O ATOM 488 CB ILE A 34 3.298 8.318 1.616 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.645 6.839 1.440 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.796 8.500 1.775 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.824 5.917 2.314 1.00 0.00 C ATOM 0 H ILE A 34 1.957 8.703 -0.460 1.00 0.00 H new ATOM 0 HA ILE A 34 3.928 10.176 0.719 1.00 0.00 H new ATOM 0 HB ILE A 34 3.787 8.681 2.520 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.499 6.562 0.396 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.702 6.693 1.664 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.447 7.917 2.627 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.573 9.554 1.941 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.291 8.160 0.871 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.124 4.884 2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.988 6.167 3.362 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.767 6.034 2.074 1.00 0.00 H new ATOM 503 N HIS A 35 5.151 7.747 -1.055 1.00 0.00 N ATOM 504 CA HIS A 35 6.377 7.149 -1.572 1.00 0.00 C ATOM 505 C HIS A 35 7.032 8.061 -2.605 1.00 0.00 C ATOM 506 O HIS A 35 7.870 7.622 -3.394 1.00 0.00 O ATOM 507 CB HIS A 35 6.081 5.784 -2.194 1.00 0.00 C ATOM 508 CG HIS A 35 5.482 4.805 -1.232 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.024 4.540 0.008 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.379 4.026 -1.333 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.282 3.640 0.627 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.277 3.311 -0.165 1.00 0.00 N ATOM 0 H HIS A 35 4.305 7.470 -1.552 1.00 0.00 H new ATOM 0 HA HIS A 35 7.068 7.018 -0.739 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.401 5.917 -3.035 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.006 5.368 -2.594 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.866 4.972 0.388 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.705 3.976 -2.175 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.466 3.241 1.613 1.00 0.00 H new