USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 175 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 -164:sc= 0.13 USER MOD Set 1.2: A 17 CYS SG : rot -91:sc= -7.2! USER MOD Set 1.3: A 21 ASN : amide:sc= -0.212 K(o=-9.3,f=-12!) USER MOD Set 1.4: A 28 CYS SG : rot 140:sc= 1.28 USER MOD Set 1.5: A 31 CYS SG : rot -43:sc= -3.32 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -48:sc= 0.748 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N TYR A 11 -1.141 -12.836 1.315 1.00 0.00 N ATOM 101 CA TYR A 11 -1.822 -12.614 0.045 1.00 0.00 C ATOM 102 C TYR A 11 -2.878 -11.521 0.177 1.00 0.00 C ATOM 103 O TYR A 11 -3.614 -11.470 1.162 1.00 0.00 O ATOM 104 CB TYR A 11 -2.471 -13.910 -0.444 1.00 0.00 C ATOM 105 CG TYR A 11 -3.793 -14.214 0.223 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.841 -14.750 1.503 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.995 -13.965 -0.428 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.047 -15.030 2.116 1.00 0.00 C ATOM 109 CE2 TYR A 11 -6.206 -14.240 0.177 1.00 0.00 C ATOM 110 CZ TYR A 11 -6.227 -14.773 1.449 1.00 0.00 C ATOM 111 OH TYR A 11 -7.431 -15.050 2.055 1.00 0.00 O ATOM 0 HA TYR A 11 -1.079 -12.290 -0.684 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.623 -13.846 -1.521 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.785 -14.739 -0.268 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.919 -14.952 2.029 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.982 -13.549 -1.425 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.066 -15.448 3.112 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.131 -14.039 -0.343 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.164 -14.810 1.451 1.00 0.00 H new ATOM 121 N TRP A 12 -2.946 -10.650 -0.823 1.00 0.00 N ATOM 122 CA TRP A 12 -3.913 -9.558 -0.821 1.00 0.00 C ATOM 123 C TRP A 12 -4.872 -9.677 -2.000 1.00 0.00 C ATOM 124 O TRP A 12 -4.446 -9.781 -3.150 1.00 0.00 O ATOM 125 CB TRP A 12 -3.191 -8.211 -0.869 1.00 0.00 C ATOM 126 CG TRP A 12 -2.229 -8.093 -2.013 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.000 -8.678 -2.114 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.418 -7.341 -3.217 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.412 -8.336 -3.308 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.262 -7.517 -4.003 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.451 -6.538 -3.708 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.113 -6.918 -5.251 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.301 -5.944 -4.947 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.140 -6.137 -5.707 1.00 0.00 C ATOM 0 H TRP A 12 -2.343 -10.678 -1.645 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.492 -9.620 0.101 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.930 -7.413 -0.941 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.652 -8.062 0.067 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.555 -9.316 -1.365 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.508 -8.642 -3.625 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.350 -6.384 -3.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.219 -7.065 -5.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.092 -5.320 -5.336 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.054 -5.660 -6.672 1.00 0.00 H new ATOM 145 N ASP A 13 -6.168 -9.661 -1.707 1.00 0.00 N ATOM 146 CA ASP A 13 -7.188 -9.766 -2.744 1.00 0.00 C ATOM 147 C ASP A 13 -7.331 -8.449 -3.500 1.00 0.00 C ATOM 148 O ASP A 13 -7.447 -7.383 -2.895 1.00 0.00 O ATOM 149 CB ASP A 13 -8.530 -10.166 -2.130 1.00 0.00 C ATOM 150 CG ASP A 13 -9.290 -8.977 -1.576 1.00 0.00 C ATOM 151 OD1 ASP A 13 -9.772 -8.152 -2.381 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.402 -8.871 -0.337 1.00 0.00 O ATOM 0 H ASP A 13 -6.537 -9.576 -0.760 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.877 -10.536 -3.449 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.139 -10.662 -2.886 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.360 -10.889 -1.332 1.00 0.00 H new ATOM 157 N CYS A 14 -7.323 -8.530 -4.826 1.00 0.00 N ATOM 158 CA CYS A 14 -7.451 -7.345 -5.666 1.00 0.00 C ATOM 159 C CYS A 14 -8.909 -6.909 -5.773 1.00 0.00 C ATOM 160 O CYS A 14 -9.822 -7.677 -5.467 1.00 0.00 O ATOM 161 CB CYS A 14 -6.886 -7.620 -7.061 1.00 0.00 C ATOM 162 SG CYS A 14 -6.900 -6.172 -8.167 1.00 0.00 S ATOM 0 H CYS A 14 -7.229 -9.405 -5.343 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.882 -6.539 -5.203 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.861 -7.979 -6.962 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.461 -8.422 -7.523 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.721 -6.562 -9.394 1.00 0.00 H new ATOM 167 N SER A 15 -9.121 -5.671 -6.209 1.00 0.00 N ATOM 168 CA SER A 15 -10.467 -5.131 -6.353 1.00 0.00 C ATOM 169 C SER A 15 -10.797 -4.878 -7.821 1.00 0.00 C ATOM 170 O SER A 15 -11.951 -4.984 -8.238 1.00 0.00 O ATOM 171 CB SER A 15 -10.606 -3.832 -5.557 1.00 0.00 C ATOM 172 OG SER A 15 -11.959 -3.415 -5.495 1.00 0.00 O ATOM 0 H SER A 15 -8.377 -5.023 -6.469 1.00 0.00 H new ATOM 0 HA SER A 15 -11.170 -5.866 -5.962 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.220 -3.977 -4.548 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.002 -3.051 -6.020 1.00 0.00 H new ATOM 0 HG SER A 15 -12.022 -2.584 -4.980 1.00 0.00 H new ATOM 178 N VAL A 16 -9.775 -4.543 -8.602 1.00 0.00 N ATOM 179 CA VAL A 16 -9.954 -4.276 -10.024 1.00 0.00 C ATOM 180 C VAL A 16 -10.281 -5.555 -10.787 1.00 0.00 C ATOM 181 O VAL A 16 -11.362 -5.689 -11.360 1.00 0.00 O ATOM 182 CB VAL A 16 -8.695 -3.633 -10.637 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.882 -3.411 -12.130 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.369 -2.325 -9.933 1.00 0.00 C ATOM 0 H VAL A 16 -8.814 -4.450 -8.274 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.788 -3.580 -10.113 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.856 -4.314 -10.497 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.983 -2.956 -12.546 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.065 -4.367 -12.620 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.733 -2.750 -12.296 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.477 -1.884 -10.379 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.206 -1.636 -10.040 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.189 -2.516 -8.875 1.00 0.00 H new ATOM 194 N CYS A 17 -9.340 -6.493 -10.789 1.00 0.00 N ATOM 195 CA CYS A 17 -9.526 -7.762 -11.481 1.00 0.00 C ATOM 196 C CYS A 17 -9.833 -8.882 -10.490 1.00 0.00 C ATOM 197 O CYS A 17 -9.853 -10.059 -10.852 1.00 0.00 O ATOM 198 CB CYS A 17 -8.278 -8.112 -12.293 1.00 0.00 C ATOM 199 SG CYS A 17 -6.801 -8.446 -11.280 1.00 0.00 S ATOM 0 H CYS A 17 -8.440 -6.398 -10.318 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.374 -7.657 -12.158 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.490 -8.988 -12.906 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.059 -7.291 -12.975 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.138 -7.342 -11.102 1.00 0.00 H new ATOM 204 N THR A 18 -10.071 -8.507 -9.237 1.00 0.00 N ATOM 205 CA THR A 18 -10.376 -9.478 -8.194 1.00 0.00 C ATOM 206 C THR A 18 -9.441 -10.679 -8.271 1.00 0.00 C ATOM 207 O THR A 18 -9.827 -11.801 -7.942 1.00 0.00 O ATOM 208 CB THR A 18 -11.833 -9.968 -8.290 1.00 0.00 C ATOM 209 OG1 THR A 18 -12.151 -10.785 -7.158 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.053 -10.759 -9.571 1.00 0.00 C ATOM 0 H THR A 18 -10.058 -7.538 -8.920 1.00 0.00 H new ATOM 0 HA THR A 18 -10.234 -8.971 -7.239 1.00 0.00 H new ATOM 0 HB THR A 18 -12.487 -9.096 -8.302 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.441 -11.447 -7.023 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.089 -11.095 -9.618 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.838 -10.125 -10.431 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.390 -11.624 -9.583 1.00 0.00 H new ATOM 218 N PHE A 19 -8.209 -10.438 -8.708 1.00 0.00 N ATOM 219 CA PHE A 19 -7.219 -11.501 -8.828 1.00 0.00 C ATOM 220 C PHE A 19 -6.529 -11.756 -7.491 1.00 0.00 C ATOM 221 O PHE A 19 -6.692 -10.991 -6.540 1.00 0.00 O ATOM 222 CB PHE A 19 -6.178 -11.139 -9.890 1.00 0.00 C ATOM 223 CG PHE A 19 -5.121 -12.190 -10.075 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.450 -13.445 -10.561 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.797 -11.922 -9.764 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.479 -14.413 -10.732 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.822 -12.887 -9.933 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.163 -14.134 -10.419 1.00 0.00 C ATOM 0 H PHE A 19 -7.873 -9.516 -8.985 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.736 -12.412 -9.130 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.684 -10.972 -10.841 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.700 -10.199 -9.614 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.477 -13.669 -10.809 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.524 -10.948 -9.385 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.749 -15.388 -11.110 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.794 -12.666 -9.685 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.403 -14.889 -10.554 1.00 0.00 H new ATOM 238 N ARG A 20 -5.760 -12.838 -7.426 1.00 0.00 N ATOM 239 CA ARG A 20 -5.047 -13.196 -6.206 1.00 0.00 C ATOM 240 C ARG A 20 -3.550 -12.938 -6.354 1.00 0.00 C ATOM 241 O ARG A 20 -2.948 -13.290 -7.368 1.00 0.00 O ATOM 242 CB ARG A 20 -5.290 -14.667 -5.861 1.00 0.00 C ATOM 243 CG ARG A 20 -5.120 -14.982 -4.384 1.00 0.00 C ATOM 244 CD ARG A 20 -6.433 -14.846 -3.630 1.00 0.00 C ATOM 245 NE ARG A 20 -7.207 -16.085 -3.650 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.912 -17.148 -2.910 1.00 0.00 C ATOM 247 NH1 ARG A 20 -5.866 -17.123 -2.095 1.00 0.00 N ATOM 248 NH2 ARG A 20 -7.664 -18.239 -2.984 1.00 0.00 N ATOM 0 H ARG A 20 -5.615 -13.482 -8.204 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.427 -12.572 -5.397 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.299 -14.942 -6.169 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.602 -15.285 -6.437 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.737 -15.996 -4.269 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.379 -14.310 -3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.230 -14.562 -2.597 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.023 -14.043 -4.072 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.018 -16.137 -4.266 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.286 -16.286 -2.035 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -5.642 -17.941 -1.528 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.469 -18.262 -3.610 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.437 -19.055 -2.415 1.00 0.00 H new ATOM 262 N ASN A 21 -2.958 -12.321 -5.337 1.00 0.00 N ATOM 263 CA ASN A 21 -1.532 -12.015 -5.355 1.00 0.00 C ATOM 264 C ASN A 21 -0.884 -12.364 -4.019 1.00 0.00 C ATOM 265 O ASN A 21 -1.568 -12.716 -3.058 1.00 0.00 O ATOM 266 CB ASN A 21 -1.311 -10.535 -5.671 1.00 0.00 C ATOM 267 CG ASN A 21 -2.168 -10.056 -6.827 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.917 -10.395 -7.983 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.188 -9.263 -6.518 1.00 0.00 N ATOM 0 H ASN A 21 -3.443 -12.023 -4.491 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.066 -12.619 -6.133 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.535 -9.940 -4.786 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.260 -10.370 -5.909 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.800 -8.910 -7.253 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.359 -9.007 -5.545 1.00 0.00 H new ATOM 276 N SER A 22 0.441 -12.262 -3.965 1.00 0.00 N ATOM 277 CA SER A 22 1.182 -12.570 -2.748 1.00 0.00 C ATOM 278 C SER A 22 1.778 -11.303 -2.141 1.00 0.00 C ATOM 279 O SER A 22 2.088 -10.347 -2.851 1.00 0.00 O ATOM 280 CB SER A 22 2.293 -13.579 -3.043 1.00 0.00 C ATOM 281 OG SER A 22 1.767 -14.885 -3.202 1.00 0.00 O ATOM 0 H SER A 22 1.022 -11.969 -4.750 1.00 0.00 H new ATOM 0 HA SER A 22 0.488 -13.006 -2.029 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.825 -13.285 -3.948 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.019 -13.573 -2.230 1.00 0.00 H new ATOM 0 HG SER A 22 2.497 -15.511 -3.391 1.00 0.00 H new ATOM 287 N ALA A 23 1.936 -11.305 -0.821 1.00 0.00 N ATOM 288 CA ALA A 23 2.497 -10.158 -0.117 1.00 0.00 C ATOM 289 C ALA A 23 3.726 -9.618 -0.840 1.00 0.00 C ATOM 290 O ALA A 23 3.758 -8.457 -1.246 1.00 0.00 O ATOM 291 CB ALA A 23 2.847 -10.537 1.314 1.00 0.00 C ATOM 0 H ALA A 23 1.683 -12.088 -0.218 1.00 0.00 H new ATOM 0 HA ALA A 23 1.744 -9.370 -0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 23 3.265 -9.671 1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.947 -10.868 1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.580 -11.344 1.308 1.00 0.00 H new ATOM 297 N GLU A 24 4.737 -10.469 -0.996 1.00 0.00 N ATOM 298 CA GLU A 24 5.969 -10.075 -1.668 1.00 0.00 C ATOM 299 C GLU A 24 5.668 -9.244 -2.912 1.00 0.00 C ATOM 300 O GLU A 24 6.380 -8.289 -3.221 1.00 0.00 O ATOM 301 CB GLU A 24 6.785 -11.311 -2.051 1.00 0.00 C ATOM 302 CG GLU A 24 6.066 -12.239 -3.016 1.00 0.00 C ATOM 303 CD GLU A 24 6.995 -13.259 -3.645 1.00 0.00 C ATOM 304 OE1 GLU A 24 7.598 -12.945 -4.693 1.00 0.00 O ATOM 305 OE2 GLU A 24 7.118 -14.372 -3.091 1.00 0.00 O ATOM 0 H GLU A 24 4.726 -11.434 -0.666 1.00 0.00 H new ATOM 0 HA GLU A 24 6.551 -9.465 -0.977 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.725 -10.991 -2.500 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.036 -11.865 -1.146 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.267 -12.758 -2.487 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.597 -11.647 -3.802 1.00 0.00 H new ATOM 312 N ALA A 25 4.609 -9.616 -3.623 1.00 0.00 N ATOM 313 CA ALA A 25 4.213 -8.906 -4.833 1.00 0.00 C ATOM 314 C ALA A 25 3.915 -7.440 -4.536 1.00 0.00 C ATOM 315 O ALA A 25 2.962 -7.122 -3.825 1.00 0.00 O ATOM 316 CB ALA A 25 3.001 -9.575 -5.465 1.00 0.00 C ATOM 0 H ALA A 25 4.010 -10.405 -3.382 1.00 0.00 H new ATOM 0 HA ALA A 25 5.044 -8.946 -5.537 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.716 -9.034 -6.368 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.247 -10.605 -5.722 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.171 -9.565 -4.759 1.00 0.00 H new ATOM 322 N PHE A 26 4.737 -6.552 -5.084 1.00 0.00 N ATOM 323 CA PHE A 26 4.563 -5.119 -4.877 1.00 0.00 C ATOM 324 C PHE A 26 3.188 -4.663 -5.358 1.00 0.00 C ATOM 325 O PHE A 26 2.496 -3.910 -4.672 1.00 0.00 O ATOM 326 CB PHE A 26 5.656 -4.339 -5.609 1.00 0.00 C ATOM 327 CG PHE A 26 5.838 -4.762 -7.039 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.606 -5.871 -7.355 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.242 -4.050 -8.067 1.00 0.00 C ATOM 330 CE1 PHE A 26 6.776 -6.262 -8.670 1.00 0.00 C ATOM 331 CE2 PHE A 26 5.408 -4.436 -9.384 1.00 0.00 C ATOM 332 CZ PHE A 26 6.175 -5.544 -9.685 1.00 0.00 C ATOM 0 H PHE A 26 5.531 -6.799 -5.675 1.00 0.00 H new ATOM 0 HA PHE A 26 4.639 -4.920 -3.808 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.414 -3.277 -5.581 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.599 -4.466 -5.078 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.077 -6.437 -6.565 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.641 -3.183 -7.837 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.378 -7.128 -8.903 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.938 -3.872 -10.176 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.305 -5.849 -10.713 1.00 0.00 H new ATOM 342 N LYS A 27 2.799 -5.124 -6.542 1.00 0.00 N ATOM 343 CA LYS A 27 1.508 -4.766 -7.116 1.00 0.00 C ATOM 344 C LYS A 27 0.876 -5.962 -7.822 1.00 0.00 C ATOM 345 O LYS A 27 1.520 -6.993 -8.016 1.00 0.00 O ATOM 346 CB LYS A 27 1.669 -3.606 -8.101 1.00 0.00 C ATOM 347 CG LYS A 27 2.262 -2.355 -7.476 1.00 0.00 C ATOM 348 CD LYS A 27 2.861 -1.437 -8.528 1.00 0.00 C ATOM 349 CE LYS A 27 1.789 -0.861 -9.441 1.00 0.00 C ATOM 350 NZ LYS A 27 2.359 0.090 -10.435 1.00 0.00 N ATOM 0 H LYS A 27 3.360 -5.747 -7.123 1.00 0.00 H new ATOM 0 HA LYS A 27 0.850 -4.457 -6.304 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.305 -3.927 -8.926 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.695 -3.363 -8.526 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.489 -1.821 -6.924 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.031 -2.636 -6.756 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.399 -0.625 -8.040 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.589 -1.989 -9.123 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.283 -1.673 -9.964 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.036 -0.350 -8.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.597 0.460 -11.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.820 0.878 -9.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.059 -0.403 -11.025 1.00 0.00 H new ATOM 364 N CYS A 28 -0.388 -5.817 -8.205 1.00 0.00 N ATOM 365 CA CYS A 28 -1.107 -6.884 -8.891 1.00 0.00 C ATOM 366 C CYS A 28 -0.315 -7.388 -10.093 1.00 0.00 C ATOM 367 O CYS A 28 0.591 -6.713 -10.580 1.00 0.00 O ATOM 368 CB CYS A 28 -2.483 -6.391 -9.342 1.00 0.00 C ATOM 369 SG CYS A 28 -3.752 -7.696 -9.416 1.00 0.00 S ATOM 0 H CYS A 28 -0.936 -4.970 -8.052 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.236 -7.710 -8.192 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.819 -5.610 -8.660 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.389 -5.934 -10.327 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.880 -7.230 -8.968 1.00 0.00 H new ATOM 374 N MET A 29 -0.665 -8.579 -10.568 1.00 0.00 N ATOM 375 CA MET A 29 0.012 -9.174 -11.715 1.00 0.00 C ATOM 376 C MET A 29 -0.938 -9.300 -12.901 1.00 0.00 C ATOM 377 O MET A 29 -0.516 -9.239 -14.055 1.00 0.00 O ATOM 378 CB MET A 29 0.573 -10.549 -11.347 1.00 0.00 C ATOM 379 CG MET A 29 1.721 -10.995 -12.237 1.00 0.00 C ATOM 380 SD MET A 29 2.143 -12.733 -12.008 1.00 0.00 S ATOM 381 CE MET A 29 3.812 -12.595 -11.373 1.00 0.00 C ATOM 0 H MET A 29 -1.413 -9.151 -10.177 1.00 0.00 H new ATOM 0 HA MET A 29 0.835 -8.519 -12.000 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.914 -10.528 -10.312 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.228 -11.286 -11.404 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.454 -10.824 -13.280 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.597 -10.382 -12.028 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.212 -13.591 -11.181 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.439 -12.087 -12.106 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.802 -12.023 -10.445 1.00 0.00 H new ATOM 391 N MET A 30 -2.223 -9.477 -12.609 1.00 0.00 N ATOM 392 CA MET A 30 -3.232 -9.611 -13.653 1.00 0.00 C ATOM 393 C MET A 30 -3.527 -8.262 -14.301 1.00 0.00 C ATOM 394 O MET A 30 -3.284 -8.068 -15.492 1.00 0.00 O ATOM 395 CB MET A 30 -4.519 -10.204 -13.075 1.00 0.00 C ATOM 396 CG MET A 30 -5.777 -9.737 -13.788 1.00 0.00 C ATOM 397 SD MET A 30 -5.801 -10.201 -15.530 1.00 0.00 S ATOM 398 CE MET A 30 -7.019 -9.053 -16.169 1.00 0.00 C ATOM 0 H MET A 30 -2.589 -9.531 -11.659 1.00 0.00 H new ATOM 0 HA MET A 30 -2.841 -10.283 -14.417 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.464 -11.291 -13.128 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.590 -9.939 -12.020 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.650 -10.160 -13.291 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.857 -8.653 -13.704 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.146 -9.216 -17.239 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.971 -9.213 -15.662 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.682 -8.031 -15.995 1.00 0.00 H new ATOM 408 N CYS A 31 -4.052 -7.332 -13.510 1.00 0.00 N ATOM 409 CA CYS A 31 -4.380 -6.002 -14.006 1.00 0.00 C ATOM 410 C CYS A 31 -3.212 -5.041 -13.803 1.00 0.00 C ATOM 411 O CYS A 31 -3.161 -3.971 -14.409 1.00 0.00 O ATOM 412 CB CYS A 31 -5.626 -5.464 -13.298 1.00 0.00 C ATOM 413 SG CYS A 31 -5.373 -5.083 -11.535 1.00 0.00 S ATOM 0 H CYS A 31 -4.259 -7.476 -12.522 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.581 -6.080 -15.074 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.960 -4.561 -13.809 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.427 -6.197 -13.389 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.691 -6.039 -10.978 1.00 0.00 H new ATOM 418 N ASP A 32 -2.275 -5.432 -12.946 1.00 0.00 N ATOM 419 CA ASP A 32 -1.106 -4.607 -12.663 1.00 0.00 C ATOM 420 C ASP A 32 -1.516 -3.283 -12.026 1.00 0.00 C ATOM 421 O ASP A 32 -0.979 -2.227 -12.364 1.00 0.00 O ATOM 422 CB ASP A 32 -0.316 -4.347 -13.947 1.00 0.00 C ATOM 423 CG ASP A 32 0.624 -5.486 -14.289 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.147 -6.634 -14.406 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.838 -5.230 -14.438 1.00 0.00 O ATOM 0 H ASP A 32 -2.302 -6.315 -12.435 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.473 -5.147 -11.959 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.011 -4.193 -14.773 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.258 -3.427 -13.837 1.00 0.00 H new ATOM 430 N VAL A 33 -2.472 -3.346 -11.104 1.00 0.00 N ATOM 431 CA VAL A 33 -2.954 -2.152 -10.421 1.00 0.00 C ATOM 432 C VAL A 33 -2.303 -2.004 -9.050 1.00 0.00 C ATOM 433 O VAL A 33 -2.227 -2.962 -8.281 1.00 0.00 O ATOM 434 CB VAL A 33 -4.484 -2.183 -10.250 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.876 -3.109 -9.107 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.023 -0.780 -10.018 1.00 0.00 C ATOM 0 H VAL A 33 -2.927 -4.211 -10.813 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.683 -1.299 -11.043 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.926 -2.570 -11.168 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.961 -3.118 -9.002 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.524 -4.118 -9.319 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.424 -2.755 -8.180 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.106 -0.821 -9.899 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.575 -0.363 -9.116 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.775 -0.149 -10.872 1.00 0.00 H new ATOM 446 N ARG A 34 -1.836 -0.796 -8.751 1.00 0.00 N ATOM 447 CA ARG A 34 -1.191 -0.521 -7.472 1.00 0.00 C ATOM 448 C ARG A 34 -2.115 -0.876 -6.310 1.00 0.00 C ATOM 449 O ARG A 34 -3.329 -0.689 -6.388 1.00 0.00 O ATOM 450 CB ARG A 34 -0.788 0.952 -7.386 1.00 0.00 C ATOM 451 CG ARG A 34 0.404 1.205 -6.477 1.00 0.00 C ATOM 452 CD ARG A 34 0.336 2.585 -5.842 1.00 0.00 C ATOM 453 NE ARG A 34 -0.361 2.563 -4.558 1.00 0.00 N ATOM 454 CZ ARG A 34 -1.075 3.581 -4.092 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.187 4.696 -4.800 1.00 0.00 N ATOM 456 NH2 ARG A 34 -1.680 3.485 -2.915 1.00 0.00 N ATOM 0 H ARG A 34 -1.892 0.008 -9.377 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.296 -1.140 -7.404 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.555 1.315 -8.387 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.638 1.532 -7.027 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.436 0.445 -5.696 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.326 1.112 -7.050 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.346 2.969 -5.700 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.173 3.271 -6.519 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.296 1.719 -3.988 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.724 4.774 -5.706 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.736 5.476 -4.439 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.597 2.629 -2.367 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.228 4.268 -2.558 1.00 0.00 H new