USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 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 23 MET CE :methyl -117:sc= -0.353 (180deg=-0.428) USER MOD Set 1.2: A 27 SER OG : rot -61:sc= -0.184 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 46:sc= 0.167 USER MOD Single : A 16 SER OG : rot 107:sc= 0.173 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.285 X(o=-0.28,f=-0.51) USER MOD Single : A 34 SER OG : rot -156:sc= 1.41 USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -8.088 2.493 -1.019 1.00 0.00 N ATOM 150 CA GLY A 12 -7.715 2.318 0.372 1.00 0.00 C ATOM 151 C GLY A 12 -6.697 1.212 0.565 1.00 0.00 C ATOM 152 O GLY A 12 -5.653 1.422 1.184 1.00 0.00 O ATOM 0 HA2 GLY A 12 -7.308 3.253 0.756 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.606 2.094 0.958 1.00 0.00 H new ATOM 156 N SER A 13 -7.000 0.031 0.037 1.00 0.00 N ATOM 157 CA SER A 13 -6.102 -1.112 0.155 1.00 0.00 C ATOM 158 C SER A 13 -5.172 -1.202 -1.049 1.00 0.00 C ATOM 159 O SER A 13 -5.105 -0.279 -1.863 1.00 0.00 O ATOM 160 CB SER A 13 -6.907 -2.406 0.291 1.00 0.00 C ATOM 161 OG SER A 13 -8.064 -2.208 1.085 1.00 0.00 O ATOM 0 H SER A 13 -7.860 -0.160 -0.477 1.00 0.00 H new ATOM 0 HA SER A 13 -5.494 -0.974 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.197 -2.762 -0.697 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.284 -3.180 0.738 1.00 0.00 H new ATOM 0 HG SER A 13 -8.561 -3.050 1.154 1.00 0.00 H new ATOM 167 N SER A 14 -4.457 -2.317 -1.159 1.00 0.00 N ATOM 168 CA SER A 14 -3.533 -2.523 -2.265 1.00 0.00 C ATOM 169 C SER A 14 -3.179 -4.000 -2.421 1.00 0.00 C ATOM 170 O SER A 14 -3.199 -4.760 -1.453 1.00 0.00 O ATOM 171 CB SER A 14 -2.263 -1.697 -2.055 1.00 0.00 C ATOM 172 OG SER A 14 -2.271 -0.533 -2.861 1.00 0.00 O ATOM 0 H SER A 14 -4.501 -3.090 -0.495 1.00 0.00 H new ATOM 0 HA SER A 14 -4.025 -2.194 -3.180 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.178 -1.415 -1.005 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.389 -2.302 -2.294 1.00 0.00 H new ATOM 0 HG SER A 14 -3.148 -0.100 -2.801 1.00 0.00 H new ATOM 178 N TRP A 15 -2.854 -4.394 -3.648 1.00 0.00 N ATOM 179 CA TRP A 15 -2.491 -5.776 -3.942 1.00 0.00 C ATOM 180 C TRP A 15 -1.079 -6.080 -3.445 1.00 0.00 C ATOM 181 O TRP A 15 -0.292 -5.170 -3.188 1.00 0.00 O ATOM 182 CB TRP A 15 -2.601 -6.035 -5.451 1.00 0.00 C ATOM 183 CG TRP A 15 -1.855 -7.248 -5.925 1.00 0.00 C ATOM 184 CD1 TRP A 15 -0.657 -7.266 -6.581 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.255 -8.616 -5.785 1.00 0.00 C ATOM 186 NE1 TRP A 15 -0.289 -8.559 -6.856 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.253 -9.406 -6.377 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.363 -9.251 -5.215 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.327 -10.796 -6.417 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.435 -10.630 -5.254 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.422 -11.390 -5.851 1.00 0.00 C ATOM 0 H TRP A 15 -2.835 -3.774 -4.457 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.182 -6.439 -3.420 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.653 -6.144 -5.713 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.228 -5.161 -5.986 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.083 -6.390 -6.845 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.564 -8.843 -7.339 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.149 -8.673 -4.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.548 -11.384 -6.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.287 -11.130 -4.817 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.507 -12.467 -5.865 1.00 0.00 H new ATOM 202 N SER A 16 -0.766 -7.366 -3.313 1.00 0.00 N ATOM 203 CA SER A 16 0.544 -7.790 -2.851 1.00 0.00 C ATOM 204 C SER A 16 0.994 -9.053 -3.577 1.00 0.00 C ATOM 205 O SER A 16 0.231 -10.009 -3.713 1.00 0.00 O ATOM 206 CB SER A 16 0.525 -8.030 -1.340 1.00 0.00 C ATOM 207 OG SER A 16 -0.608 -7.428 -0.740 1.00 0.00 O ATOM 0 H SER A 16 -1.407 -8.132 -3.521 1.00 0.00 H new ATOM 0 HA SER A 16 1.255 -6.994 -3.073 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.520 -9.101 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.434 -7.626 -0.894 1.00 0.00 H new ATOM 0 HG SER A 16 -1.251 -8.122 -0.486 1.00 0.00 H new ATOM 213 N ALA A 17 2.238 -9.049 -4.044 1.00 0.00 N ATOM 214 CA ALA A 17 2.792 -10.193 -4.756 1.00 0.00 C ATOM 215 C ALA A 17 3.570 -11.109 -3.816 1.00 0.00 C ATOM 216 O ALA A 17 3.789 -12.282 -4.119 1.00 0.00 O ATOM 217 CB ALA A 17 3.686 -9.723 -5.894 1.00 0.00 C ATOM 0 H ALA A 17 2.882 -8.265 -3.942 1.00 0.00 H new ATOM 0 HA ALA A 17 1.961 -10.765 -5.169 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.093 -10.588 -6.418 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.103 -9.119 -6.589 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.503 -9.125 -5.491 1.00 0.00 H new ATOM 223 N ASP A 18 3.985 -10.569 -2.673 1.00 0.00 N ATOM 224 CA ASP A 18 4.738 -11.340 -1.689 1.00 0.00 C ATOM 225 C ASP A 18 4.017 -12.641 -1.344 1.00 0.00 C ATOM 226 O ASP A 18 4.652 -13.646 -1.022 1.00 0.00 O ATOM 227 CB ASP A 18 4.956 -10.513 -0.421 1.00 0.00 C ATOM 228 CG ASP A 18 5.974 -11.140 0.511 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.184 -11.050 0.215 1.00 0.00 O ATOM 230 OD2 ASP A 18 5.562 -11.720 1.537 1.00 0.00 O ATOM 0 H ASP A 18 3.812 -9.600 -2.406 1.00 0.00 H new ATOM 0 HA ASP A 18 5.706 -11.588 -2.125 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.288 -9.512 -0.696 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.007 -10.401 0.104 1.00 0.00 H new ATOM 235 N LEU A 19 2.691 -12.615 -1.417 1.00 0.00 N ATOM 236 CA LEU A 19 1.888 -13.794 -1.114 1.00 0.00 C ATOM 237 C LEU A 19 0.591 -13.803 -1.920 1.00 0.00 C ATOM 238 O LEU A 19 -0.376 -14.465 -1.543 1.00 0.00 O ATOM 239 CB LEU A 19 1.569 -13.850 0.381 1.00 0.00 C ATOM 240 CG LEU A 19 0.981 -12.563 0.965 1.00 0.00 C ATOM 241 CD1 LEU A 19 -0.241 -12.869 1.816 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.028 -11.818 1.781 1.00 0.00 C ATOM 0 H LEU A 19 2.150 -11.792 -1.683 1.00 0.00 H new ATOM 0 HA LEU A 19 2.470 -14.673 -1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.867 -14.665 0.557 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.483 -14.093 0.923 1.00 0.00 H new ATOM 0 HG LEU A 19 0.671 -11.924 0.139 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.644 -11.941 2.222 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.999 -13.356 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.042 -13.530 2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.591 -10.906 2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.371 -12.452 2.599 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.873 -11.562 1.142 1.00 0.00 H new ATOM 254 N ASP A 20 0.581 -13.070 -3.031 1.00 0.00 N ATOM 255 CA ASP A 20 -0.595 -12.992 -3.896 1.00 0.00 C ATOM 256 C ASP A 20 -1.877 -12.834 -3.083 1.00 0.00 C ATOM 257 O ASP A 20 -2.626 -13.792 -2.891 1.00 0.00 O ATOM 258 CB ASP A 20 -0.689 -14.239 -4.778 1.00 0.00 C ATOM 259 CG ASP A 20 0.132 -14.113 -6.047 1.00 0.00 C ATOM 260 OD1 ASP A 20 1.245 -13.552 -5.980 1.00 0.00 O ATOM 261 OD2 ASP A 20 -0.339 -14.577 -7.106 1.00 0.00 O ATOM 0 H ASP A 20 1.377 -12.520 -3.355 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.483 -12.111 -4.528 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.349 -15.107 -4.213 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.732 -14.418 -5.040 1.00 0.00 H new ATOM 266 N LYS A 21 -2.121 -11.618 -2.607 1.00 0.00 N ATOM 267 CA LYS A 21 -3.310 -11.331 -1.815 1.00 0.00 C ATOM 268 C LYS A 21 -3.371 -9.854 -1.445 1.00 0.00 C ATOM 269 O LYS A 21 -2.370 -9.263 -1.039 1.00 0.00 O ATOM 270 CB LYS A 21 -3.324 -12.191 -0.547 1.00 0.00 C ATOM 271 CG LYS A 21 -4.396 -13.270 -0.555 1.00 0.00 C ATOM 272 CD LYS A 21 -4.632 -13.829 0.838 1.00 0.00 C ATOM 273 CE LYS A 21 -5.566 -15.028 0.808 1.00 0.00 C ATOM 274 NZ LYS A 21 -5.997 -15.430 2.176 1.00 0.00 N ATOM 0 H LYS A 21 -1.510 -10.815 -2.756 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.186 -11.572 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.348 -12.661 -0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.476 -11.546 0.318 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.326 -12.857 -0.945 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.098 -14.076 -1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.679 -14.120 1.280 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.055 -13.053 1.475 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.443 -14.790 0.206 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.065 -15.866 0.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.633 -16.251 2.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.162 -15.682 2.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.497 -14.639 2.629 1.00 0.00 H new ATOM 288 N CYS A 22 -4.552 -9.261 -1.588 1.00 0.00 N ATOM 289 CA CYS A 22 -4.741 -7.852 -1.269 1.00 0.00 C ATOM 290 C CYS A 22 -4.410 -7.577 0.195 1.00 0.00 C ATOM 291 O CYS A 22 -4.464 -8.476 1.034 1.00 0.00 O ATOM 292 CB CYS A 22 -6.181 -7.428 -1.569 1.00 0.00 C ATOM 293 SG CYS A 22 -6.405 -6.664 -3.207 1.00 0.00 S ATOM 0 H CYS A 22 -5.391 -9.735 -1.922 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.062 -7.269 -1.891 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.828 -8.302 -1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.508 -6.724 -0.804 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.654 -6.342 -3.369 1.00 0.00 H new ATOM 298 N MET A 23 -4.073 -6.327 0.493 1.00 0.00 N ATOM 299 CA MET A 23 -3.738 -5.929 1.851 1.00 0.00 C ATOM 300 C MET A 23 -4.013 -4.445 2.064 1.00 0.00 C ATOM 301 O MET A 23 -3.468 -3.595 1.358 1.00 0.00 O ATOM 302 CB MET A 23 -2.271 -6.244 2.154 1.00 0.00 C ATOM 303 CG MET A 23 -2.060 -6.916 3.502 1.00 0.00 C ATOM 304 SD MET A 23 -1.672 -5.739 4.811 1.00 0.00 S ATOM 305 CE MET A 23 -0.947 -6.824 6.038 1.00 0.00 C ATOM 0 H MET A 23 -4.025 -5.572 -0.191 1.00 0.00 H new ATOM 0 HA MET A 23 -4.367 -6.497 2.536 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.877 -6.890 1.369 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.695 -5.319 2.124 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.959 -7.470 3.772 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.251 -7.641 3.419 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.561 -6.816 6.939 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.896 -7.838 5.642 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.058 -6.478 6.281 1.00 0.00 H new ATOM 315 N ASP A 24 -4.864 -4.139 3.038 1.00 0.00 N ATOM 316 CA ASP A 24 -5.213 -2.756 3.340 1.00 0.00 C ATOM 317 C ASP A 24 -3.974 -1.943 3.697 1.00 0.00 C ATOM 318 O ASP A 24 -2.891 -2.494 3.890 1.00 0.00 O ATOM 319 CB ASP A 24 -6.222 -2.703 4.489 1.00 0.00 C ATOM 320 CG ASP A 24 -7.466 -3.520 4.206 1.00 0.00 C ATOM 321 OD1 ASP A 24 -7.330 -4.645 3.680 1.00 0.00 O ATOM 322 OD2 ASP A 24 -8.577 -3.036 4.511 1.00 0.00 O ATOM 0 H ASP A 24 -5.324 -4.830 3.631 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.663 -2.320 2.448 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.750 -3.070 5.400 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.506 -1.667 4.672 1.00 0.00 H new ATOM 327 N CYS A 25 -4.142 -0.627 3.782 1.00 0.00 N ATOM 328 CA CYS A 25 -3.038 0.265 4.116 1.00 0.00 C ATOM 329 C CYS A 25 -2.692 0.179 5.600 1.00 0.00 C ATOM 330 O CYS A 25 -1.565 0.472 6.001 1.00 0.00 O ATOM 331 CB CYS A 25 -3.392 1.708 3.743 1.00 0.00 C ATOM 332 SG CYS A 25 -2.290 2.443 2.492 1.00 0.00 S ATOM 0 H CYS A 25 -5.032 -0.155 3.624 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.165 -0.049 3.543 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.416 1.735 3.371 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.364 2.322 4.643 1.00 0.00 H new ATOM 337 N ALA A 26 -3.665 -0.222 6.412 1.00 0.00 N ATOM 338 CA ALA A 26 -3.458 -0.344 7.850 1.00 0.00 C ATOM 339 C ALA A 26 -2.548 -1.524 8.179 1.00 0.00 C ATOM 340 O ALA A 26 -2.967 -2.484 8.827 1.00 0.00 O ATOM 341 CB ALA A 26 -4.794 -0.489 8.564 1.00 0.00 C ATOM 0 H ALA A 26 -4.604 -0.468 6.099 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.968 0.565 8.199 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.625 -0.579 9.637 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.409 0.389 8.366 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.306 -1.380 8.201 1.00 0.00 H new ATOM 347 N SER A 27 -1.299 -1.446 7.729 1.00 0.00 N ATOM 348 CA SER A 27 -0.328 -2.507 7.976 1.00 0.00 C ATOM 349 C SER A 27 1.018 -2.171 7.342 1.00 0.00 C ATOM 350 O SER A 27 1.711 -3.049 6.827 1.00 0.00 O ATOM 351 CB SER A 27 -0.842 -3.840 7.426 1.00 0.00 C ATOM 352 OG SER A 27 -0.470 -4.917 8.268 1.00 0.00 O ATOM 0 H SER A 27 -0.936 -0.659 7.191 1.00 0.00 H new ATOM 0 HA SER A 27 -0.192 -2.594 9.054 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.928 -3.805 7.334 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.442 -4.002 6.425 1.00 0.00 H new ATOM 0 HG SER A 27 0.507 -4.972 8.316 1.00 0.00 H new ATOM 358 N CYS A 28 1.385 -0.893 7.381 1.00 0.00 N ATOM 359 CA CYS A 28 2.643 -0.443 6.811 1.00 0.00 C ATOM 360 C CYS A 28 3.045 0.915 7.377 1.00 0.00 C ATOM 361 O CYS A 28 3.524 1.785 6.651 1.00 0.00 O ATOM 362 CB CYS A 28 2.531 -0.362 5.290 1.00 0.00 C ATOM 363 SG CYS A 28 4.130 -0.411 4.420 1.00 0.00 S ATOM 0 H CYS A 28 0.825 -0.152 7.803 1.00 0.00 H new ATOM 0 HA CYS A 28 3.414 -1.166 7.076 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.913 -1.188 4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.013 0.559 5.024 1.00 0.00 H new ATOM 368 N ARG A 29 2.851 1.086 8.680 1.00 0.00 N ATOM 369 CA ARG A 29 3.197 2.336 9.346 1.00 0.00 C ATOM 370 C ARG A 29 4.703 2.428 9.602 1.00 0.00 C ATOM 371 O ARG A 29 5.190 3.433 10.117 1.00 0.00 O ATOM 372 CB ARG A 29 2.438 2.458 10.669 1.00 0.00 C ATOM 373 CG ARG A 29 1.056 3.074 10.521 1.00 0.00 C ATOM 374 CD ARG A 29 1.055 4.543 10.915 1.00 0.00 C ATOM 375 NE ARG A 29 -0.290 5.114 10.896 1.00 0.00 N ATOM 376 CZ ARG A 29 -1.217 4.857 11.815 1.00 0.00 C ATOM 377 NH1 ARG A 29 -0.951 4.042 12.827 1.00 0.00 N ATOM 378 NH2 ARG A 29 -2.415 5.420 11.724 1.00 0.00 N ATOM 0 H ARG A 29 2.456 0.375 9.296 1.00 0.00 H new ATOM 0 HA ARG A 29 2.910 3.157 8.688 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.340 1.468 11.115 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.024 3.063 11.361 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.720 2.973 9.489 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.345 2.529 11.142 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.481 4.651 11.913 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.696 5.102 10.233 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.532 5.747 10.133 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.031 3.608 12.904 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.666 3.849 13.528 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.625 6.050 10.950 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.126 5.223 12.428 1.00 0.00 H new ATOM 392 N ALA A 30 5.435 1.375 9.241 1.00 0.00 N ATOM 393 CA ALA A 30 6.880 1.347 9.435 1.00 0.00 C ATOM 394 C ALA A 30 7.486 0.046 8.914 1.00 0.00 C ATOM 395 O ALA A 30 8.611 0.033 8.414 1.00 0.00 O ATOM 396 CB ALA A 30 7.219 1.532 10.908 1.00 0.00 C ATOM 0 H ALA A 30 5.050 0.533 8.814 1.00 0.00 H new ATOM 0 HA ALA A 30 7.310 2.170 8.864 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.301 1.509 11.038 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.832 2.491 11.253 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.767 0.728 11.489 1.00 0.00 H new ATOM 402 N ARG A 31 6.737 -1.046 9.035 1.00 0.00 N ATOM 403 CA ARG A 31 7.205 -2.351 8.581 1.00 0.00 C ATOM 404 C ARG A 31 7.323 -2.395 7.056 1.00 0.00 C ATOM 405 O ARG A 31 6.316 -2.351 6.348 1.00 0.00 O ATOM 406 CB ARG A 31 6.255 -3.451 9.062 1.00 0.00 C ATOM 407 CG ARG A 31 6.759 -4.195 10.288 1.00 0.00 C ATOM 408 CD ARG A 31 7.001 -3.250 11.454 1.00 0.00 C ATOM 409 NE ARG A 31 8.212 -3.596 12.196 1.00 0.00 N ATOM 410 CZ ARG A 31 8.279 -4.581 13.087 1.00 0.00 C ATOM 411 NH1 ARG A 31 7.208 -5.320 13.352 1.00 0.00 N ATOM 412 NH2 ARG A 31 9.419 -4.828 13.717 1.00 0.00 N ATOM 0 H ARG A 31 5.803 -1.053 9.444 1.00 0.00 H new ATOM 0 HA ARG A 31 8.194 -2.520 9.006 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.285 -3.009 9.289 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.099 -4.164 8.253 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.032 -4.954 10.578 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.684 -4.717 10.043 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.083 -2.229 11.082 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.144 -3.277 12.126 1.00 0.00 H new ATOM 0 HE ARG A 31 9.055 -3.050 12.020 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.328 -5.133 12.871 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.265 -6.074 14.036 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.244 -4.263 13.518 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.471 -5.583 14.400 1.00 0.00 H new ATOM 426 N PRO A 32 8.558 -2.485 6.525 1.00 0.00 N ATOM 427 CA PRO A 32 8.799 -2.536 5.086 1.00 0.00 C ATOM 428 C PRO A 32 8.708 -3.956 4.533 1.00 0.00 C ATOM 429 O PRO A 32 8.194 -4.858 5.195 1.00 0.00 O ATOM 430 CB PRO A 32 10.225 -2.007 4.975 1.00 0.00 C ATOM 431 CG PRO A 32 10.892 -2.474 6.225 1.00 0.00 C ATOM 432 CD PRO A 32 9.822 -2.543 7.288 1.00 0.00 C ATOM 0 HA PRO A 32 8.064 -1.968 4.516 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.725 -2.396 4.088 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.241 -0.920 4.898 1.00 0.00 H new ATOM 0 HG2 PRO A 32 11.353 -3.450 6.076 1.00 0.00 H new ATOM 0 HG3 PRO A 32 11.686 -1.788 6.519 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.896 -3.462 7.870 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.903 -1.714 7.991 1.00 0.00 H new ATOM 440 N HIS A 33 9.209 -4.147 3.315 1.00 0.00 N ATOM 441 CA HIS A 33 9.188 -5.456 2.670 1.00 0.00 C ATOM 442 C HIS A 33 7.759 -5.880 2.348 1.00 0.00 C ATOM 443 O HIS A 33 7.270 -6.896 2.843 1.00 0.00 O ATOM 444 CB HIS A 33 9.866 -6.505 3.559 1.00 0.00 C ATOM 445 CG HIS A 33 11.286 -6.786 3.173 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.724 -6.785 1.866 1.00 0.00 N ATOM 447 CD2 HIS A 33 12.368 -7.078 3.931 1.00 0.00 C ATOM 448 CE1 HIS A 33 13.015 -7.065 1.836 1.00 0.00 C ATOM 449 NE2 HIS A 33 13.430 -7.246 3.076 1.00 0.00 N ATOM 0 H HIS A 33 9.635 -3.409 2.754 1.00 0.00 H new ATOM 0 HA HIS A 33 9.742 -5.381 1.735 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.840 -6.165 4.594 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.295 -7.432 3.514 1.00 0.00 H new ATOM 0 HD2 HIS A 33 12.392 -7.163 5.007 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.626 -7.134 0.948 1.00 0.00 H new ATOM 0 HE2 HIS A 33 14.385 -7.474 3.354 1.00 0.00 H new ATOM 458 N SER A 34 7.095 -5.092 1.510 1.00 0.00 N ATOM 459 CA SER A 34 5.725 -5.379 1.112 1.00 0.00 C ATOM 460 C SER A 34 5.376 -4.668 -0.192 1.00 0.00 C ATOM 461 O SER A 34 5.448 -3.442 -0.281 1.00 0.00 O ATOM 462 CB SER A 34 4.750 -4.962 2.213 1.00 0.00 C ATOM 463 OG SER A 34 4.548 -6.014 3.142 1.00 0.00 O ATOM 0 H SER A 34 7.486 -4.247 1.093 1.00 0.00 H new ATOM 0 HA SER A 34 5.639 -6.454 0.952 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.136 -4.084 2.731 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.796 -4.676 1.769 1.00 0.00 H new ATOM 0 HG SER A 34 3.681 -5.899 3.583 1.00 0.00 H new ATOM 469 N ASP A 35 5.001 -5.447 -1.201 1.00 0.00 N ATOM 470 CA ASP A 35 4.645 -4.896 -2.502 1.00 0.00 C ATOM 471 C ASP A 35 3.389 -4.036 -2.413 1.00 0.00 C ATOM 472 O ASP A 35 3.201 -3.114 -3.207 1.00 0.00 O ATOM 473 CB ASP A 35 4.434 -6.023 -3.515 1.00 0.00 C ATOM 474 CG ASP A 35 5.742 -6.565 -4.057 1.00 0.00 C ATOM 475 OD1 ASP A 35 6.371 -7.397 -3.370 1.00 0.00 O ATOM 476 OD2 ASP A 35 6.138 -6.158 -5.171 1.00 0.00 O ATOM 0 H ASP A 35 4.936 -6.463 -1.142 1.00 0.00 H new ATOM 0 HA ASP A 35 5.468 -4.264 -2.834 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.876 -6.832 -3.043 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.826 -5.656 -4.342 1.00 0.00 H new ATOM 481 N PHE A 36 2.529 -4.339 -1.444 1.00 0.00 N ATOM 482 CA PHE A 36 1.294 -3.586 -1.261 1.00 0.00 C ATOM 483 C PHE A 36 1.578 -2.194 -0.700 1.00 0.00 C ATOM 484 O PHE A 36 0.741 -1.296 -0.794 1.00 0.00 O ATOM 485 CB PHE A 36 0.335 -4.342 -0.339 1.00 0.00 C ATOM 486 CG PHE A 36 0.840 -4.497 1.066 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.777 -3.441 1.961 1.00 0.00 C ATOM 488 CD2 PHE A 36 1.375 -5.702 1.495 1.00 0.00 C ATOM 489 CE1 PHE A 36 1.237 -3.583 3.256 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.837 -5.849 2.789 1.00 0.00 C ATOM 491 CZ PHE A 36 1.768 -4.788 3.670 1.00 0.00 C ATOM 0 H PHE A 36 2.665 -5.098 -0.776 1.00 0.00 H new ATOM 0 HA PHE A 36 0.824 -3.471 -2.238 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.620 -3.818 -0.316 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.146 -5.330 -0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.363 -2.496 1.642 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.431 -6.535 0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.181 -2.752 3.944 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.252 -6.793 3.111 1.00 0.00 H new ATOM 0 HZ PHE A 36 2.129 -4.901 4.682 1.00 0.00 H new ATOM 501 N CYS A 37 2.764 -2.018 -0.123 1.00 0.00 N ATOM 502 CA CYS A 37 3.153 -0.733 0.445 1.00 0.00 C ATOM 503 C CYS A 37 3.560 0.241 -0.656 1.00 0.00 C ATOM 504 O CYS A 37 3.336 1.446 -0.547 1.00 0.00 O ATOM 505 CB CYS A 37 4.306 -0.913 1.434 1.00 0.00 C ATOM 506 SG CYS A 37 3.845 -1.793 2.961 1.00 0.00 S ATOM 0 H CYS A 37 3.470 -2.749 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 37 2.294 -0.322 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.111 -1.459 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.701 0.068 1.698 1.00 0.00 H new ATOM 511 N LEU A 38 4.160 -0.291 -1.717 1.00 0.00 N ATOM 512 CA LEU A 38 4.598 0.531 -2.839 1.00 0.00 C ATOM 513 C LEU A 38 3.404 1.171 -3.542 1.00 0.00 C ATOM 514 O LEU A 38 3.508 2.269 -4.088 1.00 0.00 O ATOM 515 CB LEU A 38 5.402 -0.314 -3.832 1.00 0.00 C ATOM 516 CG LEU A 38 6.732 0.298 -4.273 1.00 0.00 C ATOM 517 CD1 LEU A 38 7.515 -0.689 -5.125 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.495 1.593 -5.034 1.00 0.00 C ATOM 0 H LEU A 38 4.354 -1.287 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 38 5.235 1.326 -2.451 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.599 -1.287 -3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.789 -0.490 -4.716 1.00 0.00 H new ATOM 0 HG LEU A 38 7.320 0.525 -3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.459 -0.237 -5.430 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.715 -1.591 -4.546 1.00 0.00 H new ATOM 0 HD13 LEU A 38 6.933 -0.947 -6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.452 2.015 -5.340 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.888 1.391 -5.917 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.974 2.303 -4.391 1.00 0.00 H new ATOM 530 N GLY A 39 2.271 0.475 -3.521 1.00 0.00 N ATOM 531 CA GLY A 39 1.073 0.990 -4.158 1.00 0.00 C ATOM 532 C GLY A 39 0.180 1.743 -3.192 1.00 0.00 C ATOM 533 O GLY A 39 -0.587 2.618 -3.596 1.00 0.00 O ATOM 0 H GLY A 39 2.162 -0.436 -3.075 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.356 1.651 -4.977 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.514 0.163 -4.595 1.00 0.00 H new ATOM 537 N CYS A 40 0.280 1.402 -1.912 1.00 0.00 N ATOM 538 CA CYS A 40 -0.524 2.049 -0.882 1.00 0.00 C ATOM 539 C CYS A 40 0.266 3.152 -0.186 1.00 0.00 C ATOM 540 O CYS A 40 0.032 3.454 0.984 1.00 0.00 O ATOM 541 CB CYS A 40 -0.996 1.019 0.146 1.00 0.00 C ATOM 542 SG CYS A 40 -2.656 1.350 0.821 1.00 0.00 S ATOM 0 H CYS A 40 0.911 0.680 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.393 2.498 -1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.994 0.032 -0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.281 0.987 0.968 1.00 0.00 H new ATOM 547 N ALA A 41 1.202 3.752 -0.914 1.00 0.00 N ATOM 548 CA ALA A 41 2.025 4.822 -0.370 1.00 0.00 C ATOM 549 C ALA A 41 2.757 5.573 -1.478 1.00 0.00 C ATOM 550 O ALA A 41 3.898 5.253 -1.810 1.00 0.00 O ATOM 551 CB ALA A 41 3.015 4.264 0.641 1.00 0.00 C ATOM 0 H ALA A 41 1.408 3.514 -1.884 1.00 0.00 H new ATOM 0 HA ALA A 41 1.369 5.530 0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.624 5.075 1.040 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.472 3.784 1.455 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.659 3.532 0.154 1.00 0.00 H new