USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 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 -81:sc= 1.03 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.293 USER MOD Set 1.3: A 31 HIS : no HD1:sc=-0.000179 K(o=-0.82,f=-3.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.56 X(o=-0.82,f=-0.76) USER MOD Set 2.1: A 23 SER OG : rot 180:sc= -0.0367 USER MOD Set 2.2: A 24 GLN : amide:sc= -0.718 K(o=-0.75,f=-4.8!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -1.09 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc=-0.00392 USER MOD Single : A 32 GLN : amide:sc= -0.71 K(o=-0.71,f=-1.7!) USER MOD Single : A 33 ASN : amide:sc= 0.188 X(o=0.19,f=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.462 8.898 -7.841 1.00 0.00 N ATOM 128 CA THR A 12 -7.103 7.673 -7.378 1.00 0.00 C ATOM 129 C THR A 12 -6.559 6.455 -8.115 1.00 0.00 C ATOM 130 O THR A 12 -6.200 6.538 -9.290 1.00 0.00 O ATOM 131 CB THR A 12 -8.631 7.733 -7.565 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.211 6.458 -7.271 1.00 0.00 O ATOM 133 CG2 THR A 12 -8.986 8.142 -8.987 1.00 0.00 C ATOM 0 HA THR A 12 -6.878 7.581 -6.315 1.00 0.00 H new ATOM 0 HB THR A 12 -9.030 8.480 -6.878 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.183 6.505 -7.391 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.070 8.178 -9.095 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.568 9.126 -9.198 1.00 0.00 H new ATOM 0 HG23 THR A 12 -8.575 7.415 -9.688 1.00 0.00 H new ATOM 141 N TRP A 13 -6.502 5.325 -7.419 1.00 0.00 N ATOM 142 CA TRP A 13 -6.002 4.089 -8.010 1.00 0.00 C ATOM 143 C TRP A 13 -6.930 2.921 -7.693 1.00 0.00 C ATOM 144 O TRP A 13 -6.949 2.416 -6.571 1.00 0.00 O ATOM 145 CB TRP A 13 -4.592 3.789 -7.498 1.00 0.00 C ATOM 146 CG TRP A 13 -3.675 4.973 -7.557 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.000 5.539 -6.513 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.334 5.736 -8.719 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.260 6.608 -6.957 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.447 6.750 -8.307 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.690 5.661 -10.069 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -1.914 7.679 -9.196 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.160 6.584 -10.949 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.280 7.582 -10.511 1.00 0.00 C ATOM 0 H TRP A 13 -6.795 5.239 -6.446 1.00 0.00 H new ATOM 0 HA TRP A 13 -5.968 4.220 -9.092 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.654 3.437 -6.468 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.164 2.977 -8.087 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.042 5.197 -5.490 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.667 7.200 -6.376 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.367 4.895 -10.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.236 8.449 -8.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.429 6.535 -11.994 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.883 8.288 -11.225 1.00 0.00 H new ATOM 165 N LYS A 14 -7.698 2.495 -8.690 1.00 0.00 N ATOM 166 CA LYS A 14 -8.628 1.385 -8.519 1.00 0.00 C ATOM 167 C LYS A 14 -7.933 0.050 -8.769 1.00 0.00 C ATOM 168 O LYS A 14 -6.856 0.000 -9.364 1.00 0.00 O ATOM 169 CB LYS A 14 -9.818 1.538 -9.469 1.00 0.00 C ATOM 170 CG LYS A 14 -10.594 2.828 -9.269 1.00 0.00 C ATOM 171 CD LYS A 14 -11.429 3.172 -10.491 1.00 0.00 C ATOM 172 CE LYS A 14 -11.771 4.654 -10.533 1.00 0.00 C ATOM 173 NZ LYS A 14 -12.060 5.118 -11.918 1.00 0.00 N ATOM 0 H LYS A 14 -7.695 2.902 -9.625 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.988 1.401 -7.490 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.459 1.496 -10.497 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.493 0.693 -9.332 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.243 2.732 -8.399 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.900 3.642 -9.060 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.884 2.897 -11.394 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.348 2.586 -10.482 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.636 4.845 -9.898 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.941 5.230 -10.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.288 6.133 -11.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.226 4.959 -12.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.868 4.587 -12.301 1.00 0.00 H new ATOM 187 N CYS A 15 -8.557 -1.031 -8.313 1.00 0.00 N ATOM 188 CA CYS A 15 -8.000 -2.367 -8.487 1.00 0.00 C ATOM 189 C CYS A 15 -8.689 -3.098 -9.636 1.00 0.00 C ATOM 190 O CYS A 15 -9.714 -2.646 -10.147 1.00 0.00 O ATOM 191 CB CYS A 15 -8.143 -3.175 -7.196 1.00 0.00 C ATOM 192 SG CYS A 15 -6.869 -4.458 -6.976 1.00 0.00 S ATOM 0 H CYS A 15 -9.450 -1.008 -7.820 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.942 -2.263 -8.727 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -8.106 -2.492 -6.347 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -9.125 -3.648 -7.183 1.00 0.00 H new ATOM 0 HG CYS A 15 -7.186 -5.509 -7.673 1.00 0.00 H new ATOM 197 N ARG A 16 -8.119 -4.230 -10.036 1.00 0.00 N ATOM 198 CA ARG A 16 -8.678 -5.023 -11.124 1.00 0.00 C ATOM 199 C ARG A 16 -9.482 -6.201 -10.582 1.00 0.00 C ATOM 200 O ARG A 16 -10.374 -6.717 -11.254 1.00 0.00 O ATOM 201 CB ARG A 16 -7.561 -5.532 -12.038 1.00 0.00 C ATOM 202 CG ARG A 16 -6.668 -6.575 -11.385 1.00 0.00 C ATOM 203 CD ARG A 16 -6.042 -7.498 -12.418 1.00 0.00 C ATOM 204 NE ARG A 16 -7.049 -8.248 -13.165 1.00 0.00 N ATOM 205 CZ ARG A 16 -6.803 -9.401 -13.776 1.00 0.00 C ATOM 206 NH1 ARG A 16 -5.591 -9.936 -13.728 1.00 0.00 N ATOM 207 NH2 ARG A 16 -7.772 -10.024 -14.435 1.00 0.00 N ATOM 0 H ARG A 16 -7.271 -4.618 -9.623 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.347 -4.383 -11.699 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.005 -5.958 -12.938 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.948 -4.688 -12.354 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.882 -6.078 -10.816 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.251 -7.163 -10.676 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.440 -6.911 -13.111 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.367 -8.194 -11.920 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.993 -7.865 -13.220 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.844 -9.462 -13.221 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.406 -10.822 -14.198 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.707 -9.617 -14.472 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.582 -10.910 -14.904 1.00 0.00 H new ATOM 221 N GLU A 17 -9.159 -6.620 -9.362 1.00 0.00 N ATOM 222 CA GLU A 17 -9.852 -7.737 -8.731 1.00 0.00 C ATOM 223 C GLU A 17 -10.954 -7.238 -7.801 1.00 0.00 C ATOM 224 O GLU A 17 -12.141 -7.345 -8.112 1.00 0.00 O ATOM 225 CB GLU A 17 -8.862 -8.603 -7.949 1.00 0.00 C ATOM 226 CG GLU A 17 -7.671 -9.062 -8.773 1.00 0.00 C ATOM 227 CD GLU A 17 -6.499 -8.105 -8.688 1.00 0.00 C ATOM 228 OE1 GLU A 17 -6.702 -6.957 -8.240 1.00 0.00 O ATOM 229 OE2 GLU A 17 -5.378 -8.503 -9.069 1.00 0.00 O ATOM 0 H GLU A 17 -8.423 -6.203 -8.792 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.309 -8.339 -9.516 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.502 -8.040 -7.088 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.384 -9.478 -7.562 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.356 -10.048 -8.431 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.974 -9.168 -9.815 1.00 0.00 H new ATOM 236 N CYS A 18 -10.553 -6.694 -6.657 1.00 0.00 N ATOM 237 CA CYS A 18 -11.505 -6.179 -5.680 1.00 0.00 C ATOM 238 C CYS A 18 -12.048 -4.820 -6.112 1.00 0.00 C ATOM 239 O CYS A 18 -12.944 -4.267 -5.475 1.00 0.00 O ATOM 240 CB CYS A 18 -10.843 -6.063 -4.305 1.00 0.00 C ATOM 241 SG CYS A 18 -9.464 -4.874 -4.242 1.00 0.00 S ATOM 0 H CYS A 18 -9.575 -6.598 -6.384 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.338 -6.879 -5.617 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.596 -5.768 -3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.476 -7.045 -4.006 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.741 -4.991 -5.316 1.00 0.00 H new ATOM 246 N ASP A 19 -11.499 -4.289 -7.199 1.00 0.00 N ATOM 247 CA ASP A 19 -11.928 -2.996 -7.719 1.00 0.00 C ATOM 248 C ASP A 19 -11.974 -1.952 -6.607 1.00 0.00 C ATOM 249 O ASP A 19 -12.879 -1.120 -6.561 1.00 0.00 O ATOM 250 CB ASP A 19 -13.303 -3.118 -8.378 1.00 0.00 C ATOM 251 CG ASP A 19 -14.157 -4.196 -7.740 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.013 -5.375 -8.129 1.00 0.00 O ATOM 253 OD2 ASP A 19 -14.969 -3.862 -6.852 1.00 0.00 O ATOM 0 H ASP A 19 -10.756 -4.734 -7.737 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.203 -2.674 -8.466 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.821 -2.161 -8.311 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.176 -3.339 -9.438 1.00 0.00 H new ATOM 258 N MET A 20 -10.993 -2.004 -5.713 1.00 0.00 N ATOM 259 CA MET A 20 -10.921 -1.063 -4.601 1.00 0.00 C ATOM 260 C MET A 20 -10.182 0.207 -5.011 1.00 0.00 C ATOM 261 O MET A 20 -9.173 0.150 -5.714 1.00 0.00 O ATOM 262 CB MET A 20 -10.224 -1.708 -3.402 1.00 0.00 C ATOM 263 CG MET A 20 -9.870 -0.721 -2.301 1.00 0.00 C ATOM 264 SD MET A 20 -11.229 -0.451 -1.148 1.00 0.00 S ATOM 265 CE MET A 20 -10.928 -1.755 0.042 1.00 0.00 C ATOM 0 H MET A 20 -10.236 -2.688 -5.736 1.00 0.00 H new ATOM 0 HA MET A 20 -11.939 -0.795 -4.318 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.871 -2.483 -2.990 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.314 -2.201 -3.743 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.002 -1.089 -1.754 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.584 0.231 -2.749 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.689 -1.719 0.822 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.968 -2.722 -0.460 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.943 -1.619 0.490 1.00 0.00 H new ATOM 275 N CYS A 21 -10.692 1.352 -4.568 1.00 0.00 N ATOM 276 CA CYS A 21 -10.080 2.636 -4.890 1.00 0.00 C ATOM 277 C CYS A 21 -9.079 3.046 -3.815 1.00 0.00 C ATOM 278 O CYS A 21 -9.342 2.904 -2.621 1.00 0.00 O ATOM 279 CB CYS A 21 -11.155 3.713 -5.041 1.00 0.00 C ATOM 280 SG CYS A 21 -12.510 3.254 -6.147 1.00 0.00 S ATOM 0 H CYS A 21 -11.527 1.417 -3.986 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.547 2.530 -5.835 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.565 3.942 -4.057 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.690 4.626 -5.413 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.369 4.228 -6.208 1.00 0.00 H new ATOM 286 N PHE A 22 -7.930 3.554 -4.247 1.00 0.00 N ATOM 287 CA PHE A 22 -6.887 3.983 -3.321 1.00 0.00 C ATOM 288 C PHE A 22 -6.463 5.420 -3.608 1.00 0.00 C ATOM 289 O PHE A 22 -6.973 6.058 -4.529 1.00 0.00 O ATOM 290 CB PHE A 22 -5.676 3.053 -3.418 1.00 0.00 C ATOM 291 CG PHE A 22 -5.970 1.640 -2.999 1.00 0.00 C ATOM 292 CD1 PHE A 22 -5.845 1.256 -1.674 1.00 0.00 C ATOM 293 CD2 PHE A 22 -6.372 0.697 -3.931 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.114 -0.043 -1.287 1.00 0.00 C ATOM 295 CE2 PHE A 22 -6.643 -0.603 -3.550 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.515 -0.973 -2.225 1.00 0.00 C ATOM 0 H PHE A 22 -7.697 3.679 -5.232 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.292 3.937 -2.310 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.311 3.051 -4.445 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.873 3.449 -2.796 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.534 1.980 -0.935 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.475 0.982 -4.968 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.011 -0.331 -0.251 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.954 -1.329 -4.287 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.728 -1.988 -1.924 1.00 0.00 H new ATOM 306 N SER A 23 -5.526 5.924 -2.811 1.00 0.00 N ATOM 307 CA SER A 23 -5.036 7.288 -2.975 1.00 0.00 C ATOM 308 C SER A 23 -3.573 7.290 -3.411 1.00 0.00 C ATOM 309 O SER A 23 -3.176 8.065 -4.280 1.00 0.00 O ATOM 310 CB SER A 23 -5.192 8.069 -1.669 1.00 0.00 C ATOM 311 OG SER A 23 -4.279 7.610 -0.688 1.00 0.00 O ATOM 0 H SER A 23 -5.091 5.409 -2.046 1.00 0.00 H new ATOM 0 HA SER A 23 -5.630 7.771 -3.751 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.028 9.130 -1.855 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.212 7.964 -1.299 1.00 0.00 H new ATOM 0 HG SER A 23 -4.398 8.126 0.136 1.00 0.00 H new ATOM 317 N GLN A 24 -2.779 6.417 -2.800 1.00 0.00 N ATOM 318 CA GLN A 24 -1.361 6.319 -3.124 1.00 0.00 C ATOM 319 C GLN A 24 -1.114 5.228 -4.161 1.00 0.00 C ATOM 320 O GLN A 24 -1.543 4.087 -3.990 1.00 0.00 O ATOM 321 CB GLN A 24 -0.546 6.033 -1.861 1.00 0.00 C ATOM 322 CG GLN A 24 -0.682 7.107 -0.794 1.00 0.00 C ATOM 323 CD GLN A 24 -0.502 8.506 -1.347 1.00 0.00 C ATOM 324 OE1 GLN A 24 -1.373 9.028 -2.044 1.00 0.00 O ATOM 325 NE2 GLN A 24 0.633 9.123 -1.040 1.00 0.00 N ATOM 0 H GLN A 24 -3.093 5.768 -2.079 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.043 7.273 -3.544 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.861 5.076 -1.444 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.505 5.932 -2.132 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.664 7.028 -0.328 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.057 6.932 -0.012 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.328 8.653 -0.459 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.810 10.066 -1.385 1.00 0.00 H new ATOM 334 N ALA A 25 -0.419 5.586 -5.236 1.00 0.00 N ATOM 335 CA ALA A 25 -0.114 4.637 -6.299 1.00 0.00 C ATOM 336 C ALA A 25 0.741 3.486 -5.779 1.00 0.00 C ATOM 337 O ALA A 25 0.493 2.323 -6.098 1.00 0.00 O ATOM 338 CB ALA A 25 0.590 5.342 -7.449 1.00 0.00 C ATOM 0 H ALA A 25 -0.057 6.526 -5.393 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.054 4.221 -6.662 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.812 4.621 -8.236 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.056 6.125 -7.846 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.519 5.785 -7.090 1.00 0.00 H new ATOM 344 N SER A 26 1.748 3.818 -4.977 1.00 0.00 N ATOM 345 CA SER A 26 2.642 2.812 -4.416 1.00 0.00 C ATOM 346 C SER A 26 1.860 1.779 -3.611 1.00 0.00 C ATOM 347 O SER A 26 2.253 0.615 -3.525 1.00 0.00 O ATOM 348 CB SER A 26 3.697 3.475 -3.529 1.00 0.00 C ATOM 349 OG SER A 26 4.551 2.508 -2.942 1.00 0.00 O ATOM 0 H SER A 26 1.965 4.776 -4.701 1.00 0.00 H new ATOM 0 HA SER A 26 3.140 2.303 -5.241 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.287 4.174 -4.121 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.207 4.055 -2.747 1.00 0.00 H new ATOM 0 HG SER A 26 5.217 2.957 -2.381 1.00 0.00 H new ATOM 355 N SER A 27 0.751 2.213 -3.021 1.00 0.00 N ATOM 356 CA SER A 27 -0.085 1.328 -2.219 1.00 0.00 C ATOM 357 C SER A 27 -0.907 0.402 -3.110 1.00 0.00 C ATOM 358 O SER A 27 -0.998 -0.801 -2.859 1.00 0.00 O ATOM 359 CB SER A 27 -1.014 2.146 -1.320 1.00 0.00 C ATOM 360 OG SER A 27 -0.280 2.849 -0.333 1.00 0.00 O ATOM 0 H SER A 27 0.411 3.172 -3.083 1.00 0.00 H new ATOM 0 HA SER A 27 0.568 0.718 -1.595 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.583 2.851 -1.926 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.735 1.485 -0.839 1.00 0.00 H new ATOM 0 HG SER A 27 -0.896 3.365 0.227 1.00 0.00 H new ATOM 366 N LEU A 28 -1.504 0.970 -4.151 1.00 0.00 N ATOM 367 CA LEU A 28 -2.320 0.196 -5.082 1.00 0.00 C ATOM 368 C LEU A 28 -1.460 -0.781 -5.876 1.00 0.00 C ATOM 369 O LEU A 28 -1.760 -1.974 -5.944 1.00 0.00 O ATOM 370 CB LEU A 28 -3.064 1.131 -6.037 1.00 0.00 C ATOM 371 CG LEU A 28 -3.898 0.453 -7.125 1.00 0.00 C ATOM 372 CD1 LEU A 28 -3.022 0.071 -8.308 1.00 0.00 C ATOM 373 CD2 LEU A 28 -4.608 -0.772 -6.567 1.00 0.00 C ATOM 0 H LEU A 28 -1.439 1.964 -4.373 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.046 -0.375 -4.503 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.722 1.771 -5.449 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.334 1.782 -6.519 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.653 1.159 -7.471 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.632 -0.410 -9.072 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.560 0.967 -8.723 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.245 -0.618 -7.978 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.197 -1.242 -7.355 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.870 -1.482 -6.193 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.267 -0.471 -5.752 1.00 0.00 H new ATOM 385 N ARG A 29 -0.389 -0.269 -6.474 1.00 0.00 N ATOM 386 CA ARG A 29 0.515 -1.097 -7.262 1.00 0.00 C ATOM 387 C ARG A 29 0.939 -2.337 -6.480 1.00 0.00 C ATOM 388 O ARG A 29 0.817 -3.462 -6.965 1.00 0.00 O ATOM 389 CB ARG A 29 1.750 -0.293 -7.673 1.00 0.00 C ATOM 390 CG ARG A 29 1.535 0.564 -8.910 1.00 0.00 C ATOM 391 CD ARG A 29 2.857 1.004 -9.520 1.00 0.00 C ATOM 392 NE ARG A 29 2.695 2.154 -10.405 1.00 0.00 N ATOM 393 CZ ARG A 29 2.203 2.070 -11.636 1.00 0.00 C ATOM 394 NH1 ARG A 29 1.827 0.896 -12.125 1.00 0.00 N ATOM 395 NH2 ARG A 29 2.087 3.162 -12.382 1.00 0.00 N ATOM 0 H ARG A 29 -0.127 0.716 -6.427 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.016 -1.418 -8.158 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.048 0.349 -6.844 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.576 -0.980 -7.857 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.962 0.003 -9.648 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.944 1.442 -8.648 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.558 1.255 -8.724 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.292 0.175 -10.078 1.00 0.00 H new ATOM 0 HE ARG A 29 2.975 3.072 -10.059 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.915 0.054 -11.555 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.450 0.835 -13.071 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.376 4.067 -12.010 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.709 3.096 -13.327 1.00 0.00 H new ATOM 409 N LEU A 30 1.438 -2.122 -5.268 1.00 0.00 N ATOM 410 CA LEU A 30 1.881 -3.222 -4.417 1.00 0.00 C ATOM 411 C LEU A 30 0.691 -4.020 -3.894 1.00 0.00 C ATOM 412 O LEU A 30 0.784 -5.230 -3.687 1.00 0.00 O ATOM 413 CB LEU A 30 2.705 -2.686 -3.245 1.00 0.00 C ATOM 414 CG LEU A 30 3.070 -3.701 -2.161 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.017 -4.755 -2.714 1.00 0.00 C ATOM 416 CD2 LEU A 30 3.690 -3.000 -0.961 1.00 0.00 C ATOM 0 H LEU A 30 1.546 -1.197 -4.852 1.00 0.00 H new ATOM 0 HA LEU A 30 2.503 -3.885 -5.018 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.627 -2.259 -3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.150 -1.871 -2.780 1.00 0.00 H new ATOM 0 HG LEU A 30 2.157 -4.199 -1.834 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.266 -5.469 -1.929 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.536 -5.278 -3.541 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.928 -4.275 -3.070 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.943 -3.738 -0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.593 -2.475 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.978 -2.284 -0.550 1.00 0.00 H new ATOM 428 N HIS A 31 -0.428 -3.334 -3.685 1.00 0.00 N ATOM 429 CA HIS A 31 -1.639 -3.979 -3.189 1.00 0.00 C ATOM 430 C HIS A 31 -2.141 -5.025 -4.179 1.00 0.00 C ATOM 431 O HIS A 31 -2.906 -5.919 -3.816 1.00 0.00 O ATOM 432 CB HIS A 31 -2.728 -2.938 -2.931 1.00 0.00 C ATOM 433 CG HIS A 31 -4.112 -3.511 -2.917 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.698 -4.036 -1.785 1.00 0.00 N ATOM 435 CD2 HIS A 31 -5.028 -3.637 -3.906 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.914 -4.462 -2.078 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.139 -4.231 -3.359 1.00 0.00 N ATOM 0 H HIS A 31 -0.522 -2.332 -3.851 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.397 -4.479 -2.251 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.535 -2.452 -1.975 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.671 -2.166 -3.699 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.907 -3.328 -4.934 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.606 -4.921 -1.388 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.998 -4.457 -3.860 1.00 0.00 H new ATOM 445 N GLN A 32 -1.707 -4.906 -5.430 1.00 0.00 N ATOM 446 CA GLN A 32 -2.115 -5.841 -6.472 1.00 0.00 C ATOM 447 C GLN A 32 -1.236 -7.087 -6.460 1.00 0.00 C ATOM 448 O GLN A 32 -1.082 -7.759 -7.479 1.00 0.00 O ATOM 449 CB GLN A 32 -2.049 -5.168 -7.844 1.00 0.00 C ATOM 450 CG GLN A 32 -3.056 -4.043 -8.019 1.00 0.00 C ATOM 451 CD GLN A 32 -3.501 -3.877 -9.459 1.00 0.00 C ATOM 452 OE1 GLN A 32 -4.299 -4.664 -9.969 1.00 0.00 O ATOM 453 NE2 GLN A 32 -2.986 -2.849 -10.123 1.00 0.00 N ATOM 0 H GLN A 32 -1.073 -4.172 -5.746 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.143 -6.143 -6.272 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.045 -4.773 -7.998 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.218 -5.919 -8.616 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.927 -4.240 -7.394 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.616 -3.109 -7.669 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.328 -2.222 -9.661 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.249 -2.687 -11.095 1.00 0.00 H new ATOM 462 N ASN A 33 -0.661 -7.389 -5.300 1.00 0.00 N ATOM 463 CA ASN A 33 0.204 -8.554 -5.156 1.00 0.00 C ATOM 464 C ASN A 33 -0.510 -9.671 -4.402 1.00 0.00 C ATOM 465 O ASN A 33 -0.229 -10.852 -4.608 1.00 0.00 O ATOM 466 CB ASN A 33 1.492 -8.171 -4.425 1.00 0.00 C ATOM 467 CG ASN A 33 2.578 -7.701 -5.374 1.00 0.00 C ATOM 468 OD1 ASN A 33 3.501 -8.448 -5.698 1.00 0.00 O ATOM 469 ND2 ASN A 33 2.471 -6.456 -5.824 1.00 0.00 N ATOM 0 H ASN A 33 -0.779 -6.843 -4.447 1.00 0.00 H new ATOM 0 HA ASN A 33 0.454 -8.916 -6.153 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.277 -7.382 -3.704 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.854 -9.029 -3.859 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.171 -6.084 -6.465 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.688 -5.872 -5.528 1.00 0.00 H new ATOM 476 N VAL A 34 -1.435 -9.290 -3.527 1.00 0.00 N ATOM 477 CA VAL A 34 -2.191 -10.260 -2.742 1.00 0.00 C ATOM 478 C VAL A 34 -3.098 -11.100 -3.633 1.00 0.00 C ATOM 479 O VAL A 34 -3.274 -12.297 -3.407 1.00 0.00 O ATOM 480 CB VAL A 34 -3.046 -9.566 -1.666 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.168 -8.747 -0.731 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.110 -8.692 -2.312 1.00 0.00 C ATOM 0 H VAL A 34 -1.679 -8.317 -3.344 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.464 -10.909 -2.254 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.547 -10.333 -1.076 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.790 -8.264 0.022 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.448 -9.402 -0.241 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.636 -7.987 -1.304 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.705 -8.209 -1.536 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.631 -7.931 -2.928 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.758 -9.308 -2.935 1.00 0.00 H new ATOM 492 N HIS A 35 -3.674 -10.464 -4.649 1.00 0.00 N ATOM 493 CA HIS A 35 -4.564 -11.154 -5.577 1.00 0.00 C ATOM 494 C HIS A 35 -3.781 -12.105 -6.476 1.00 0.00 C ATOM 495 O HIS A 35 -4.054 -13.305 -6.515 1.00 0.00 O ATOM 496 CB HIS A 35 -5.330 -10.141 -6.430 1.00 0.00 C ATOM 497 CG HIS A 35 -6.027 -9.087 -5.626 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.996 -9.374 -4.688 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.890 -7.741 -5.624 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.426 -8.249 -4.145 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.770 -7.243 -4.695 1.00 0.00 N ATOM 0 H HIS A 35 -3.541 -9.473 -4.850 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.275 -11.738 -4.993 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.636 -9.661 -7.120 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.066 -10.671 -7.035 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.329 -10.309 -4.451 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.214 -7.165 -6.239 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.185 -8.166 -3.381 1.00 0.00 H new