USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 184 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 -139:sc= 0.0277 USER MOD Set 1.2: A 18 CYS SG : rot -127:sc= -1.07 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.102 X(o=-3.2,f=-3.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.26 X(o=-3.2,f=-3.5) USER MOD Single : A 12 THR OG1 : rot 45:sc= 0.258 USER MOD Single : A 14 LYS NZ :NH3+ -141:sc= -0.204 (180deg=-1.59) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.196 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.26 K(o=-1.3,f=-5.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.958 K(o=-0.96,f=-2.3!) USER MOD Single : A 33 ASN : amide:sc= -7.1! C(o=-7.1!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -7.051 9.164 -8.388 1.00 0.00 N ATOM 128 CA THR A 12 -7.825 7.981 -8.037 1.00 0.00 C ATOM 129 C THR A 12 -7.201 6.720 -8.624 1.00 0.00 C ATOM 130 O THR A 12 -7.224 6.512 -9.837 1.00 0.00 O ATOM 131 CB THR A 12 -9.281 8.096 -8.529 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.303 8.495 -9.904 1.00 0.00 O ATOM 133 CG2 THR A 12 -10.057 9.100 -7.691 1.00 0.00 C ATOM 0 HA THR A 12 -7.820 7.912 -6.949 1.00 0.00 H new ATOM 0 HB THR A 12 -9.754 7.119 -8.427 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.647 7.970 -10.408 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.082 9.164 -8.057 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.063 8.778 -6.650 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.583 10.079 -7.765 1.00 0.00 H new ATOM 141 N TRP A 13 -6.643 5.884 -7.756 1.00 0.00 N ATOM 142 CA TRP A 13 -6.012 4.642 -8.190 1.00 0.00 C ATOM 143 C TRP A 13 -6.819 3.432 -7.733 1.00 0.00 C ATOM 144 O TRP A 13 -6.538 2.844 -6.688 1.00 0.00 O ATOM 145 CB TRP A 13 -4.585 4.554 -7.646 1.00 0.00 C ATOM 146 CG TRP A 13 -3.845 5.856 -7.705 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.397 6.593 -6.646 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.470 6.575 -8.885 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.766 7.728 -7.097 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.796 7.739 -8.466 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.635 6.348 -10.254 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.290 8.672 -9.369 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.133 7.275 -11.148 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.466 8.424 -10.703 1.00 0.00 C ATOM 0 H TRP A 13 -6.614 6.043 -6.749 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.979 4.642 -9.279 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.619 4.210 -6.612 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.033 3.805 -8.214 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.520 6.324 -5.607 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.344 8.446 -6.508 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.146 5.464 -10.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.777 9.559 -9.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.257 7.111 -12.208 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.083 9.128 -11.427 1.00 0.00 H new ATOM 165 N LYS A 14 -7.824 3.065 -8.521 1.00 0.00 N ATOM 166 CA LYS A 14 -8.672 1.923 -8.198 1.00 0.00 C ATOM 167 C LYS A 14 -7.995 0.614 -8.590 1.00 0.00 C ATOM 168 O LYS A 14 -6.929 0.615 -9.208 1.00 0.00 O ATOM 169 CB LYS A 14 -10.020 2.046 -8.910 1.00 0.00 C ATOM 170 CG LYS A 14 -10.996 2.977 -8.210 1.00 0.00 C ATOM 171 CD LYS A 14 -10.849 4.408 -8.699 1.00 0.00 C ATOM 172 CE LYS A 14 -11.803 5.345 -7.974 1.00 0.00 C ATOM 173 NZ LYS A 14 -12.212 6.492 -8.832 1.00 0.00 N ATOM 0 H LYS A 14 -8.071 3.542 -9.388 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.836 1.917 -7.120 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.853 2.405 -9.926 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.470 1.057 -8.992 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.016 2.635 -8.385 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.827 2.940 -7.134 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.823 4.742 -8.546 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.042 4.449 -9.771 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.688 4.791 -7.661 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.326 5.720 -7.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.258 7.357 -8.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.517 6.620 -9.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.147 6.300 -9.245 1.00 0.00 H new ATOM 187 N CYS A 15 -8.620 -0.502 -8.230 1.00 0.00 N ATOM 188 CA CYS A 15 -8.079 -1.818 -8.545 1.00 0.00 C ATOM 189 C CYS A 15 -8.980 -2.554 -9.533 1.00 0.00 C ATOM 190 O CYS A 15 -10.175 -2.723 -9.292 1.00 0.00 O ATOM 191 CB CYS A 15 -7.921 -2.646 -7.268 1.00 0.00 C ATOM 192 SG CYS A 15 -6.730 -4.017 -7.415 1.00 0.00 S ATOM 0 H CYS A 15 -9.503 -0.521 -7.719 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.100 -1.681 -9.005 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.604 -1.989 -6.458 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.893 -3.052 -6.988 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.198 -5.065 -6.805 1.00 0.00 H new ATOM 197 N ARG A 16 -8.397 -2.989 -10.645 1.00 0.00 N ATOM 198 CA ARG A 16 -9.146 -3.706 -11.670 1.00 0.00 C ATOM 199 C ARG A 16 -9.239 -5.192 -11.337 1.00 0.00 C ATOM 200 O ARG A 16 -9.349 -6.032 -12.229 1.00 0.00 O ATOM 201 CB ARG A 16 -8.486 -3.520 -13.038 1.00 0.00 C ATOM 202 CG ARG A 16 -8.873 -2.222 -13.729 1.00 0.00 C ATOM 203 CD ARG A 16 -8.081 -2.016 -15.011 1.00 0.00 C ATOM 204 NE ARG A 16 -8.081 -0.619 -15.435 1.00 0.00 N ATOM 205 CZ ARG A 16 -7.908 -0.233 -16.695 1.00 0.00 C ATOM 206 NH1 ARG A 16 -7.724 -1.136 -17.648 1.00 0.00 N ATOM 207 NH2 ARG A 16 -7.921 1.057 -17.002 1.00 0.00 N ATOM 0 H ARG A 16 -7.408 -2.858 -10.859 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.155 -3.294 -11.701 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.403 -3.548 -12.917 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.757 -4.358 -13.680 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.939 -2.233 -13.956 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.700 -1.384 -13.054 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.054 -2.349 -14.860 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.504 -2.635 -15.802 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.221 0.100 -14.725 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.715 -2.129 -17.415 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.591 -0.838 -18.614 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.064 1.754 -16.271 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.788 1.352 -17.969 1.00 0.00 H new ATOM 221 N GLU A 17 -9.193 -5.508 -10.046 1.00 0.00 N ATOM 222 CA GLU A 17 -9.270 -6.893 -9.596 1.00 0.00 C ATOM 223 C GLU A 17 -10.307 -7.047 -8.486 1.00 0.00 C ATOM 224 O GLU A 17 -11.142 -7.950 -8.523 1.00 0.00 O ATOM 225 CB GLU A 17 -7.903 -7.369 -9.102 1.00 0.00 C ATOM 226 CG GLU A 17 -6.968 -7.801 -10.219 1.00 0.00 C ATOM 227 CD GLU A 17 -7.358 -9.137 -10.821 1.00 0.00 C ATOM 228 OE1 GLU A 17 -8.526 -9.283 -11.237 1.00 0.00 O ATOM 229 OE2 GLU A 17 -6.493 -10.036 -10.877 1.00 0.00 O ATOM 0 H GLU A 17 -9.103 -4.824 -9.294 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.575 -7.507 -10.443 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.431 -6.566 -8.535 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.045 -8.204 -8.415 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.966 -7.041 -11.000 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.951 -7.864 -9.833 1.00 0.00 H new ATOM 236 N CYS A 18 -10.245 -6.158 -7.500 1.00 0.00 N ATOM 237 CA CYS A 18 -11.176 -6.194 -6.379 1.00 0.00 C ATOM 238 C CYS A 18 -12.099 -4.979 -6.398 1.00 0.00 C ATOM 239 O CYS A 18 -13.050 -4.897 -5.622 1.00 0.00 O ATOM 240 CB CYS A 18 -10.411 -6.246 -5.055 1.00 0.00 C ATOM 241 SG CYS A 18 -9.296 -4.831 -4.785 1.00 0.00 S ATOM 0 H CYS A 18 -9.560 -5.404 -7.455 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.786 -7.093 -6.475 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.128 -6.292 -4.235 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.828 -7.166 -5.020 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.104 -5.266 -4.500 1.00 0.00 H new ATOM 246 N ASP A 19 -11.810 -4.038 -7.291 1.00 0.00 N ATOM 247 CA ASP A 19 -12.613 -2.828 -7.413 1.00 0.00 C ATOM 248 C ASP A 19 -12.470 -1.952 -6.172 1.00 0.00 C ATOM 249 O ASP A 19 -13.441 -1.360 -5.703 1.00 0.00 O ATOM 250 CB ASP A 19 -14.084 -3.186 -7.632 1.00 0.00 C ATOM 251 CG ASP A 19 -14.933 -1.973 -7.959 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.365 -0.869 -8.091 1.00 0.00 O ATOM 253 OD2 ASP A 19 -16.166 -2.129 -8.084 1.00 0.00 O ATOM 0 H ASP A 19 -11.025 -4.091 -7.941 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.251 -2.268 -8.275 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.162 -3.910 -8.443 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.475 -3.668 -6.736 1.00 0.00 H new ATOM 258 N MET A 20 -11.252 -1.876 -5.646 1.00 0.00 N ATOM 259 CA MET A 20 -10.981 -1.073 -4.459 1.00 0.00 C ATOM 260 C MET A 20 -10.314 0.246 -4.836 1.00 0.00 C ATOM 261 O MET A 20 -9.577 0.321 -5.821 1.00 0.00 O ATOM 262 CB MET A 20 -10.092 -1.847 -3.485 1.00 0.00 C ATOM 263 CG MET A 20 -9.518 -0.987 -2.370 1.00 0.00 C ATOM 264 SD MET A 20 -10.685 -0.732 -1.019 1.00 0.00 S ATOM 265 CE MET A 20 -10.116 -1.958 0.155 1.00 0.00 C ATOM 0 H MET A 20 -10.437 -2.360 -6.023 1.00 0.00 H new ATOM 0 HA MET A 20 -11.932 -0.854 -3.975 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.671 -2.659 -3.045 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.272 -2.304 -4.039 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.615 -1.458 -1.981 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.223 -0.020 -2.777 1.00 0.00 H new ATOM 0 HE1 MET A 20 -10.740 -1.924 1.048 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.179 -2.949 -0.294 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.082 -1.748 0.427 1.00 0.00 H new ATOM 275 N CYS A 21 -10.577 1.283 -4.049 1.00 0.00 N ATOM 276 CA CYS A 21 -10.002 2.600 -4.301 1.00 0.00 C ATOM 277 C CYS A 21 -8.746 2.815 -3.463 1.00 0.00 C ATOM 278 O CYS A 21 -8.729 2.527 -2.266 1.00 0.00 O ATOM 279 CB CYS A 21 -11.027 3.693 -3.996 1.00 0.00 C ATOM 280 SG CYS A 21 -12.546 3.574 -4.969 1.00 0.00 S ATOM 0 H CYS A 21 -11.185 1.238 -3.231 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.727 2.654 -5.354 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.282 3.651 -2.937 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.569 4.666 -4.175 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.350 4.540 -4.638 1.00 0.00 H new ATOM 286 N PHE A 22 -7.695 3.320 -4.100 1.00 0.00 N ATOM 287 CA PHE A 22 -6.433 3.571 -3.414 1.00 0.00 C ATOM 288 C PHE A 22 -5.916 4.973 -3.722 1.00 0.00 C ATOM 289 O PHE A 22 -5.654 5.310 -4.877 1.00 0.00 O ATOM 290 CB PHE A 22 -5.390 2.529 -3.823 1.00 0.00 C ATOM 291 CG PHE A 22 -5.729 1.134 -3.380 1.00 0.00 C ATOM 292 CD1 PHE A 22 -5.369 0.687 -2.119 1.00 0.00 C ATOM 293 CD2 PHE A 22 -6.409 0.271 -4.224 1.00 0.00 C ATOM 294 CE1 PHE A 22 -5.680 -0.596 -1.709 1.00 0.00 C ATOM 295 CE2 PHE A 22 -6.723 -1.013 -3.819 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.359 -1.446 -2.559 1.00 0.00 C ATOM 0 H PHE A 22 -7.692 3.564 -5.090 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.610 3.496 -2.341 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.282 2.541 -4.908 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.424 2.810 -3.404 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.840 1.348 -1.449 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.697 0.605 -5.210 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.392 -0.933 -0.724 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.252 -1.677 -4.487 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.605 -2.448 -2.239 1.00 0.00 H new ATOM 306 N SER A 23 -5.771 5.786 -2.681 1.00 0.00 N ATOM 307 CA SER A 23 -5.290 7.153 -2.839 1.00 0.00 C ATOM 308 C SER A 23 -3.766 7.189 -2.902 1.00 0.00 C ATOM 309 O SER A 23 -3.149 8.226 -2.662 1.00 0.00 O ATOM 310 CB SER A 23 -5.784 8.028 -1.686 1.00 0.00 C ATOM 311 OG SER A 23 -7.070 8.556 -1.961 1.00 0.00 O ATOM 0 H SER A 23 -5.980 5.521 -1.718 1.00 0.00 H new ATOM 0 HA SER A 23 -5.685 7.544 -3.777 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.817 7.441 -0.768 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.081 8.844 -1.517 1.00 0.00 H new ATOM 0 HG SER A 23 -7.364 9.110 -1.208 1.00 0.00 H new ATOM 317 N GLN A 24 -3.167 6.047 -3.227 1.00 0.00 N ATOM 318 CA GLN A 24 -1.715 5.947 -3.320 1.00 0.00 C ATOM 319 C GLN A 24 -1.306 4.983 -4.429 1.00 0.00 C ATOM 320 O GLN A 24 -1.560 3.782 -4.345 1.00 0.00 O ATOM 321 CB GLN A 24 -1.127 5.487 -1.985 1.00 0.00 C ATOM 322 CG GLN A 24 -0.853 6.625 -1.016 1.00 0.00 C ATOM 323 CD GLN A 24 0.259 7.540 -1.490 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.584 7.579 -2.677 1.00 0.00 O ATOM 325 NE2 GLN A 24 0.849 8.284 -0.562 1.00 0.00 N ATOM 0 H GLN A 24 -3.664 5.180 -3.430 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.323 6.935 -3.560 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.815 4.782 -1.519 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.198 4.949 -2.173 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.764 7.208 -0.879 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.589 6.212 -0.042 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.548 8.220 0.410 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.603 8.920 -0.822 1.00 0.00 H new ATOM 334 N ALA A 25 -0.672 5.517 -5.467 1.00 0.00 N ATOM 335 CA ALA A 25 -0.227 4.704 -6.592 1.00 0.00 C ATOM 336 C ALA A 25 0.601 3.515 -6.116 1.00 0.00 C ATOM 337 O ALA A 25 0.318 2.370 -6.466 1.00 0.00 O ATOM 338 CB ALA A 25 0.575 5.550 -7.570 1.00 0.00 C ATOM 0 H ALA A 25 -0.455 6.510 -5.552 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.110 4.318 -7.101 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.901 4.930 -8.405 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.048 6.363 -7.943 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.447 5.964 -7.063 1.00 0.00 H new ATOM 344 N SER A 26 1.624 3.795 -5.316 1.00 0.00 N ATOM 345 CA SER A 26 2.496 2.749 -4.795 1.00 0.00 C ATOM 346 C SER A 26 1.694 1.711 -4.017 1.00 0.00 C ATOM 347 O SER A 26 1.910 0.507 -4.161 1.00 0.00 O ATOM 348 CB SER A 26 3.576 3.355 -3.896 1.00 0.00 C ATOM 349 OG SER A 26 3.006 4.217 -2.927 1.00 0.00 O ATOM 0 H SER A 26 1.870 4.738 -5.014 1.00 0.00 H new ATOM 0 HA SER A 26 2.974 2.255 -5.641 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.129 2.558 -3.399 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.292 3.908 -4.504 1.00 0.00 H new ATOM 0 HG SER A 26 3.716 4.591 -2.364 1.00 0.00 H new ATOM 355 N SER A 27 0.767 2.186 -3.191 1.00 0.00 N ATOM 356 CA SER A 27 -0.066 1.301 -2.385 1.00 0.00 C ATOM 357 C SER A 27 -0.786 0.284 -3.265 1.00 0.00 C ATOM 358 O SER A 27 -0.710 -0.923 -3.030 1.00 0.00 O ATOM 359 CB SER A 27 -1.085 2.113 -1.585 1.00 0.00 C ATOM 360 OG SER A 27 -0.491 2.685 -0.433 1.00 0.00 O ATOM 0 H SER A 27 0.574 3.179 -3.062 1.00 0.00 H new ATOM 0 HA SER A 27 0.582 0.763 -1.693 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.500 2.901 -2.213 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.915 1.471 -1.289 1.00 0.00 H new ATOM 0 HG SER A 27 -1.163 3.200 0.060 1.00 0.00 H new ATOM 366 N LEU A 28 -1.486 0.779 -4.280 1.00 0.00 N ATOM 367 CA LEU A 28 -2.222 -0.084 -5.197 1.00 0.00 C ATOM 368 C LEU A 28 -1.316 -1.173 -5.763 1.00 0.00 C ATOM 369 O LEU A 28 -1.677 -2.351 -5.775 1.00 0.00 O ATOM 370 CB LEU A 28 -2.821 0.741 -6.336 1.00 0.00 C ATOM 371 CG LEU A 28 -3.486 -0.052 -7.462 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.692 -0.816 -6.936 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.894 0.874 -8.598 1.00 0.00 C ATOM 0 H LEU A 28 -1.559 1.775 -4.489 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.029 -0.561 -4.640 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.559 1.423 -5.914 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.030 1.354 -6.768 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.765 -0.772 -7.848 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.153 -1.374 -7.751 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.373 -1.508 -6.157 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.416 -0.114 -6.523 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.365 0.292 -9.390 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.598 1.618 -8.226 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.011 1.376 -8.993 1.00 0.00 H new ATOM 385 N ARG A 29 -0.139 -0.772 -6.231 1.00 0.00 N ATOM 386 CA ARG A 29 0.819 -1.714 -6.798 1.00 0.00 C ATOM 387 C ARG A 29 1.260 -2.736 -5.754 1.00 0.00 C ATOM 388 O ARG A 29 1.324 -3.935 -6.031 1.00 0.00 O ATOM 389 CB ARG A 29 2.038 -0.968 -7.344 1.00 0.00 C ATOM 390 CG ARG A 29 1.838 -0.418 -8.746 1.00 0.00 C ATOM 391 CD ARG A 29 3.154 0.028 -9.363 1.00 0.00 C ATOM 392 NE ARG A 29 2.987 0.485 -10.740 1.00 0.00 N ATOM 393 CZ ARG A 29 3.964 0.480 -11.640 1.00 0.00 C ATOM 394 NH1 ARG A 29 5.172 0.043 -11.310 1.00 0.00 N ATOM 395 NH2 ARG A 29 3.734 0.911 -12.873 1.00 0.00 N ATOM 0 H ARG A 29 0.174 0.199 -6.229 1.00 0.00 H new ATOM 0 HA ARG A 29 0.329 -2.244 -7.615 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.281 -0.145 -6.671 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.895 -1.642 -7.346 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.380 -1.181 -9.375 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.147 0.424 -8.712 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.581 0.832 -8.764 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.864 -0.799 -9.339 1.00 0.00 H new ATOM 0 HE ARG A 29 2.070 0.827 -11.026 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.353 -0.290 -10.363 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.920 0.040 -12.003 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.806 1.247 -13.131 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.485 0.907 -13.563 1.00 0.00 H new ATOM 409 N LEU A 30 1.564 -2.254 -4.554 1.00 0.00 N ATOM 410 CA LEU A 30 1.999 -3.126 -3.468 1.00 0.00 C ATOM 411 C LEU A 30 0.858 -4.021 -2.997 1.00 0.00 C ATOM 412 O LEU A 30 1.083 -5.043 -2.347 1.00 0.00 O ATOM 413 CB LEU A 30 2.525 -2.292 -2.298 1.00 0.00 C ATOM 414 CG LEU A 30 2.735 -3.040 -0.981 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.829 -4.086 -1.131 1.00 0.00 C ATOM 416 CD2 LEU A 30 3.076 -2.066 0.137 1.00 0.00 C ATOM 0 H LEU A 30 1.517 -1.265 -4.308 1.00 0.00 H new ATOM 0 HA LEU A 30 2.801 -3.761 -3.844 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.474 -1.845 -2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.829 -1.472 -2.120 1.00 0.00 H new ATOM 0 HG LEU A 30 1.807 -3.549 -0.722 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.965 -4.609 -0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.545 -4.801 -1.903 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.762 -3.599 -1.414 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.222 -2.616 1.067 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.991 -1.529 -0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.260 -1.354 0.261 1.00 0.00 H new ATOM 428 N HIS A 31 -0.369 -3.632 -3.330 1.00 0.00 N ATOM 429 CA HIS A 31 -1.546 -4.401 -2.943 1.00 0.00 C ATOM 430 C HIS A 31 -1.838 -5.498 -3.962 1.00 0.00 C ATOM 431 O HIS A 31 -2.192 -6.618 -3.597 1.00 0.00 O ATOM 432 CB HIS A 31 -2.760 -3.481 -2.806 1.00 0.00 C ATOM 433 CG HIS A 31 -4.062 -4.159 -3.099 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.795 -4.830 -2.142 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.764 -4.268 -4.252 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.890 -5.322 -2.693 1.00 0.00 C ATOM 437 NE2 HIS A 31 -5.895 -4.995 -3.973 1.00 0.00 N ATOM 0 H HIS A 31 -0.574 -2.789 -3.867 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.343 -4.869 -1.980 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.789 -3.080 -1.793 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.641 -2.634 -3.481 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.532 -4.931 -1.162 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.486 -3.859 -5.212 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.651 -5.894 -2.184 1.00 0.00 H new ATOM 445 N GLN A 32 -1.687 -5.167 -5.241 1.00 0.00 N ATOM 446 CA GLN A 32 -1.935 -6.124 -6.312 1.00 0.00 C ATOM 447 C GLN A 32 -1.176 -7.424 -6.067 1.00 0.00 C ATOM 448 O GLN A 32 -1.566 -8.483 -6.558 1.00 0.00 O ATOM 449 CB GLN A 32 -1.529 -5.529 -7.661 1.00 0.00 C ATOM 450 CG GLN A 32 -2.388 -4.350 -8.090 1.00 0.00 C ATOM 451 CD GLN A 32 -1.695 -3.460 -9.103 1.00 0.00 C ATOM 452 OE1 GLN A 32 -0.541 -3.694 -9.465 1.00 0.00 O ATOM 453 NE2 GLN A 32 -2.397 -2.433 -9.567 1.00 0.00 N ATOM 0 H GLN A 32 -1.394 -4.243 -5.560 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.002 -6.345 -6.327 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.488 -5.210 -7.609 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.586 -6.306 -8.423 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.320 -4.721 -8.516 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.651 -3.759 -7.213 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.350 -2.277 -9.239 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.983 -1.800 -10.251 1.00 0.00 H new ATOM 462 N ASN A 33 -0.091 -7.335 -5.306 1.00 0.00 N ATOM 463 CA ASN A 33 0.724 -8.505 -4.997 1.00 0.00 C ATOM 464 C ASN A 33 -0.123 -9.606 -4.366 1.00 0.00 C ATOM 465 O ASN A 33 0.263 -10.775 -4.361 1.00 0.00 O ATOM 466 CB ASN A 33 1.867 -8.122 -4.055 1.00 0.00 C ATOM 467 CG ASN A 33 1.367 -7.555 -2.740 1.00 0.00 C ATOM 468 OD1 ASN A 33 0.161 -7.447 -2.516 1.00 0.00 O ATOM 469 ND2 ASN A 33 2.295 -7.189 -1.863 1.00 0.00 N ATOM 0 H ASN A 33 0.245 -6.466 -4.892 1.00 0.00 H new ATOM 0 HA ASN A 33 1.142 -8.882 -5.930 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.482 -9.000 -3.858 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.507 -7.388 -4.544 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.019 -6.800 -0.961 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.283 -7.297 -2.091 1.00 0.00 H new ATOM 476 N VAL A 34 -1.280 -9.224 -3.834 1.00 0.00 N ATOM 477 CA VAL A 34 -2.183 -10.179 -3.202 1.00 0.00 C ATOM 478 C VAL A 34 -3.030 -10.905 -4.240 1.00 0.00 C ATOM 479 O VAL A 34 -3.501 -12.018 -4.005 1.00 0.00 O ATOM 480 CB VAL A 34 -3.114 -9.485 -2.190 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.303 -8.727 -1.150 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.079 -8.553 -2.907 1.00 0.00 C ATOM 0 H VAL A 34 -1.614 -8.260 -3.828 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.561 -10.903 -2.676 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.696 -10.249 -1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.978 -8.243 -0.444 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.656 -9.423 -0.615 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.693 -7.971 -1.645 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.729 -8.071 -2.177 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.516 -7.793 -3.449 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.684 -9.126 -3.609 1.00 0.00 H new ATOM 492 N HIS A 35 -3.220 -10.268 -5.392 1.00 0.00 N ATOM 493 CA HIS A 35 -4.010 -10.854 -6.468 1.00 0.00 C ATOM 494 C HIS A 35 -3.197 -11.892 -7.236 1.00 0.00 C ATOM 495 O HIS A 35 -3.617 -13.040 -7.383 1.00 0.00 O ATOM 496 CB HIS A 35 -4.498 -9.764 -7.423 1.00 0.00 C ATOM 497 CG HIS A 35 -5.604 -8.925 -6.860 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.743 -9.461 -6.298 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.739 -7.582 -6.772 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.532 -8.483 -5.891 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.946 -7.332 -6.166 1.00 0.00 N ATOM 0 H HIS A 35 -2.837 -9.346 -5.603 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.873 -11.350 -6.023 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.659 -9.118 -7.683 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.840 -10.229 -8.347 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.945 -10.457 -6.210 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.029 -6.843 -7.115 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.493 -8.604 -5.414 1.00 0.00 H new