USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 190 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 142:sc= 0.842 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -1.06 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -1.71 F(o=-7.9,f=-6.4) USER MOD Set 1.4: A 34 SER OG : rot -89:sc= 1.17 USER MOD Set 1.5: A 35 HIS : no HD1:sc= -5.62! C(o=-6.4!,f=-6.9!) USER MOD Set 2.1: A 25 SER OG : rot 180:sc= -0.0356 USER MOD Set 2.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.517 K(o=0.52,f=-0.74) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -150:sc= -0.358 (180deg=-2.45) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.556 F(o=-2.2!,f=-0.56) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.700 -0.342 -1.485 1.00 0.00 N ATOM 125 CA PRO A 12 8.529 0.035 -2.891 1.00 0.00 C ATOM 126 C PRO A 12 7.137 -0.298 -3.415 1.00 0.00 C ATOM 127 O PRO A 12 6.507 0.515 -4.093 1.00 0.00 O ATOM 128 CB PRO A 12 9.587 -0.804 -3.614 1.00 0.00 C ATOM 129 CG PRO A 12 9.808 -1.980 -2.728 1.00 0.00 C ATOM 130 CD PRO A 12 9.619 -1.481 -1.322 1.00 0.00 C ATOM 0 HA PRO A 12 8.640 1.109 -3.042 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.242 -1.111 -4.601 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.508 -0.240 -3.760 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.103 -2.779 -2.957 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.809 -2.390 -2.865 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.195 -2.250 -0.676 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.564 -1.174 -0.874 1.00 0.00 H new ATOM 138 N PHE A 13 6.660 -1.497 -3.098 1.00 0.00 N ATOM 139 CA PHE A 13 5.341 -1.937 -3.538 1.00 0.00 C ATOM 140 C PHE A 13 4.334 -1.864 -2.393 1.00 0.00 C ATOM 141 O PHE A 13 4.697 -1.998 -1.225 1.00 0.00 O ATOM 142 CB PHE A 13 5.411 -3.366 -4.080 1.00 0.00 C ATOM 143 CG PHE A 13 6.527 -3.580 -5.063 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.345 -3.301 -6.408 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.757 -4.059 -4.642 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.370 -3.498 -7.315 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.785 -4.257 -5.544 1.00 0.00 C ATOM 148 CZ PHE A 13 8.591 -3.976 -6.882 1.00 0.00 C ATOM 0 H PHE A 13 7.167 -2.182 -2.538 1.00 0.00 H new ATOM 0 HA PHE A 13 5.010 -1.270 -4.334 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.535 -4.057 -3.246 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.463 -3.611 -4.559 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.392 -2.926 -6.752 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.914 -4.280 -3.597 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.216 -3.278 -8.361 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.739 -4.631 -5.203 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.393 -4.130 -7.589 1.00 0.00 H new ATOM 158 N GLN A 14 3.069 -1.649 -2.740 1.00 0.00 N ATOM 159 CA GLN A 14 2.010 -1.557 -1.742 1.00 0.00 C ATOM 160 C GLN A 14 0.668 -1.979 -2.332 1.00 0.00 C ATOM 161 O GLN A 14 0.492 -1.999 -3.550 1.00 0.00 O ATOM 162 CB GLN A 14 1.915 -0.130 -1.198 1.00 0.00 C ATOM 163 CG GLN A 14 0.864 0.039 -0.113 1.00 0.00 C ATOM 164 CD GLN A 14 1.012 1.344 0.645 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.717 2.253 0.206 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.347 1.442 1.790 1.00 0.00 N ATOM 0 H GLN A 14 2.753 -1.535 -3.703 1.00 0.00 H new ATOM 0 HA GLN A 14 2.256 -2.234 -0.924 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.886 0.164 -0.800 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.689 0.549 -2.020 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.128 -0.005 -0.563 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.933 -0.793 0.587 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.226 0.663 2.115 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.409 2.296 2.344 1.00 0.00 H new ATOM 175 N CYS A 15 -0.276 -2.317 -1.459 1.00 0.00 N ATOM 176 CA CYS A 15 -1.602 -2.740 -1.893 1.00 0.00 C ATOM 177 C CYS A 15 -2.563 -1.556 -1.937 1.00 0.00 C ATOM 178 O CYS A 15 -2.915 -0.988 -0.903 1.00 0.00 O ATOM 179 CB CYS A 15 -2.147 -3.820 -0.955 1.00 0.00 C ATOM 180 SG CYS A 15 -3.276 -5.002 -1.760 1.00 0.00 S ATOM 0 H CYS A 15 -0.147 -2.306 -0.447 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.515 -3.151 -2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.309 -4.369 -0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.671 -3.339 -0.129 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.066 -6.194 -1.286 1.00 0.00 H new ATOM 185 N LYS A 16 -2.985 -1.189 -3.142 1.00 0.00 N ATOM 186 CA LYS A 16 -3.907 -0.074 -3.323 1.00 0.00 C ATOM 187 C LYS A 16 -5.307 -0.441 -2.840 1.00 0.00 C ATOM 188 O LYS A 16 -6.233 0.364 -2.927 1.00 0.00 O ATOM 189 CB LYS A 16 -3.956 0.340 -4.796 1.00 0.00 C ATOM 190 CG LYS A 16 -2.593 0.656 -5.384 1.00 0.00 C ATOM 191 CD LYS A 16 -1.996 1.911 -4.768 1.00 0.00 C ATOM 192 CE LYS A 16 -2.520 3.168 -5.445 1.00 0.00 C ATOM 193 NZ LYS A 16 -1.661 4.350 -5.159 1.00 0.00 N ATOM 0 H LYS A 16 -2.703 -1.648 -4.008 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.545 0.764 -2.728 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.415 -0.461 -5.375 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.598 1.215 -4.898 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.921 -0.186 -5.219 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.683 0.786 -6.462 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.233 1.944 -3.705 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.910 1.877 -4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.570 3.007 -6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.536 3.367 -5.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.051 5.187 -5.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.634 4.519 -4.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.697 4.171 -5.506 1.00 0.00 H new ATOM 207 N GLU A 17 -5.451 -1.661 -2.331 1.00 0.00 N ATOM 208 CA GLU A 17 -6.739 -2.133 -1.834 1.00 0.00 C ATOM 209 C GLU A 17 -6.854 -1.912 -0.329 1.00 0.00 C ATOM 210 O GLU A 17 -7.819 -1.315 0.150 1.00 0.00 O ATOM 211 CB GLU A 17 -6.923 -3.616 -2.159 1.00 0.00 C ATOM 212 CG GLU A 17 -6.540 -3.979 -3.584 1.00 0.00 C ATOM 213 CD GLU A 17 -7.541 -3.471 -4.604 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.258 -2.496 -4.298 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.607 -4.050 -5.709 1.00 0.00 O ATOM 0 H GLU A 17 -4.693 -2.339 -2.252 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.524 -1.561 -2.329 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.322 -4.208 -1.468 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.965 -3.890 -1.991 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.557 -3.566 -3.808 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.458 -5.063 -3.669 1.00 0.00 H new ATOM 222 N CYS A 18 -5.865 -2.399 0.412 1.00 0.00 N ATOM 223 CA CYS A 18 -5.854 -2.257 1.863 1.00 0.00 C ATOM 224 C CYS A 18 -4.632 -1.469 2.324 1.00 0.00 C ATOM 225 O CYS A 18 -4.627 -0.888 3.409 1.00 0.00 O ATOM 226 CB CYS A 18 -5.868 -3.634 2.531 1.00 0.00 C ATOM 227 SG CYS A 18 -4.483 -4.711 2.042 1.00 0.00 S ATOM 0 H CYS A 18 -5.060 -2.896 0.031 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.749 -1.709 2.156 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.847 -3.502 3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.806 -4.134 2.289 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.284 -4.608 0.761 1.00 0.00 H new ATOM 232 N GLY A 19 -3.596 -1.453 1.490 1.00 0.00 N ATOM 233 CA GLY A 19 -2.382 -0.733 1.829 1.00 0.00 C ATOM 234 C GLY A 19 -1.251 -1.659 2.229 1.00 0.00 C ATOM 235 O GLY A 19 -0.186 -1.205 2.646 1.00 0.00 O ATOM 0 H GLY A 19 -3.576 -1.926 0.586 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.070 -0.131 0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.589 -0.043 2.647 1.00 0.00 H new ATOM 239 N MET A 20 -1.482 -2.962 2.103 1.00 0.00 N ATOM 240 CA MET A 20 -0.474 -3.954 2.455 1.00 0.00 C ATOM 241 C MET A 20 0.802 -3.743 1.645 1.00 0.00 C ATOM 242 O MET A 20 0.755 -3.583 0.426 1.00 0.00 O ATOM 243 CB MET A 20 -1.013 -5.366 2.220 1.00 0.00 C ATOM 244 CG MET A 20 -1.732 -5.950 3.425 1.00 0.00 C ATOM 245 SD MET A 20 -0.601 -6.702 4.612 1.00 0.00 S ATOM 246 CE MET A 20 0.094 -8.025 3.626 1.00 0.00 C ATOM 0 H MET A 20 -2.359 -3.355 1.760 1.00 0.00 H new ATOM 0 HA MET A 20 -0.237 -3.835 3.512 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.698 -5.348 1.372 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.186 -6.021 1.948 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.301 -5.163 3.920 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.449 -6.699 3.088 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.362 -8.859 4.274 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.641 -8.357 2.893 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.984 -7.665 3.110 1.00 0.00 H new ATOM 256 N ASN A 21 1.940 -3.745 2.331 1.00 0.00 N ATOM 257 CA ASN A 21 3.229 -3.554 1.675 1.00 0.00 C ATOM 258 C ASN A 21 3.886 -4.895 1.364 1.00 0.00 C ATOM 259 O ASN A 21 3.723 -5.865 2.105 1.00 0.00 O ATOM 260 CB ASN A 21 4.153 -2.712 2.557 1.00 0.00 C ATOM 261 CG ASN A 21 4.536 -3.425 3.839 1.00 0.00 C ATOM 262 OD1 ASN A 21 5.391 -4.435 3.721 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 4.070 -3.072 4.922 1.00 0.00 N flip ATOM 0 H ASN A 21 1.996 -3.877 3.341 1.00 0.00 H new ATOM 0 HA ASN A 21 3.056 -3.029 0.736 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.056 -2.463 1.999 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.660 -1.771 2.801 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.416 -2.290 4.965 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.338 -3.561 5.776 1.00 0.00 H new ATOM 270 N PHE A 22 4.630 -4.942 0.264 1.00 0.00 N ATOM 271 CA PHE A 22 5.312 -6.164 -0.146 1.00 0.00 C ATOM 272 C PHE A 22 6.698 -5.853 -0.703 1.00 0.00 C ATOM 273 O PHE A 22 6.838 -5.076 -1.648 1.00 0.00 O ATOM 274 CB PHE A 22 4.484 -6.909 -1.194 1.00 0.00 C ATOM 275 CG PHE A 22 3.149 -7.373 -0.685 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.092 -6.486 -0.564 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.952 -8.697 -0.327 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.862 -6.910 -0.095 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.725 -9.127 0.142 1.00 0.00 C ATOM 280 CZ PHE A 22 0.679 -8.233 0.259 1.00 0.00 C ATOM 0 H PHE A 22 4.776 -4.148 -0.359 1.00 0.00 H new ATOM 0 HA PHE A 22 5.427 -6.798 0.733 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.329 -6.257 -2.054 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.050 -7.772 -1.546 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.230 -5.451 -0.839 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.766 -9.401 -0.415 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.046 -6.208 -0.006 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.584 -10.162 0.417 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.280 -8.567 0.626 1.00 0.00 H new ATOM 290 N SER A 23 7.719 -6.463 -0.110 1.00 0.00 N ATOM 291 CA SER A 23 9.094 -6.249 -0.544 1.00 0.00 C ATOM 292 C SER A 23 9.251 -6.560 -2.029 1.00 0.00 C ATOM 293 O SER A 23 9.883 -5.807 -2.769 1.00 0.00 O ATOM 294 CB SER A 23 10.051 -7.118 0.275 1.00 0.00 C ATOM 295 OG SER A 23 9.903 -6.872 1.662 1.00 0.00 O ATOM 0 H SER A 23 7.620 -7.110 0.673 1.00 0.00 H new ATOM 0 HA SER A 23 9.340 -5.199 -0.383 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.860 -8.171 0.067 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.079 -6.915 -0.026 1.00 0.00 H new ATOM 0 HG SER A 23 10.524 -7.441 2.163 1.00 0.00 H new ATOM 301 N TRP A 24 8.670 -7.675 -2.457 1.00 0.00 N ATOM 302 CA TRP A 24 8.744 -8.087 -3.854 1.00 0.00 C ATOM 303 C TRP A 24 7.701 -7.358 -4.693 1.00 0.00 C ATOM 304 O TRP A 24 6.994 -6.481 -4.197 1.00 0.00 O ATOM 305 CB TRP A 24 8.545 -9.599 -3.972 1.00 0.00 C ATOM 306 CG TRP A 24 9.218 -10.374 -2.880 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.796 -10.503 -1.587 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.432 -11.125 -2.984 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.675 -11.288 -0.882 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.687 -11.683 -1.716 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.328 -11.382 -4.025 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.801 -12.481 -1.464 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.433 -12.173 -3.774 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.661 -12.715 -2.502 1.00 0.00 C ATOM 0 H TRP A 24 8.143 -8.310 -1.857 1.00 0.00 H new ATOM 0 HA TRP A 24 9.733 -7.827 -4.232 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.478 -9.820 -3.960 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.929 -9.935 -4.935 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.903 -10.054 -1.179 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.588 -11.537 0.103 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.160 -10.970 -5.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.979 -12.900 -0.485 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.132 -12.377 -4.571 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.533 -13.330 -2.338 1.00 0.00 H new ATOM 325 N SER A 25 7.609 -7.726 -5.967 1.00 0.00 N ATOM 326 CA SER A 25 6.653 -7.104 -6.876 1.00 0.00 C ATOM 327 C SER A 25 5.507 -8.058 -7.195 1.00 0.00 C ATOM 328 O SER A 25 4.349 -7.647 -7.283 1.00 0.00 O ATOM 329 CB SER A 25 7.351 -6.676 -8.169 1.00 0.00 C ATOM 330 OG SER A 25 7.629 -7.795 -8.993 1.00 0.00 O ATOM 0 H SER A 25 8.185 -8.452 -6.393 1.00 0.00 H new ATOM 0 HA SER A 25 6.242 -6.222 -6.384 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.721 -5.970 -8.710 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.279 -6.157 -7.930 1.00 0.00 H new ATOM 0 HG SER A 25 8.073 -7.495 -9.813 1.00 0.00 H new ATOM 336 N CYS A 26 5.837 -9.333 -7.369 1.00 0.00 N ATOM 337 CA CYS A 26 4.836 -10.347 -7.679 1.00 0.00 C ATOM 338 C CYS A 26 4.058 -10.744 -6.429 1.00 0.00 C ATOM 339 O CYS A 26 2.827 -10.732 -6.421 1.00 0.00 O ATOM 340 CB CYS A 26 5.501 -11.579 -8.294 1.00 0.00 C ATOM 341 SG CYS A 26 6.280 -11.275 -9.898 1.00 0.00 S ATOM 0 H CYS A 26 6.790 -9.689 -7.301 1.00 0.00 H new ATOM 0 HA CYS A 26 4.137 -9.923 -8.400 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.254 -11.955 -7.602 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.753 -12.363 -8.408 1.00 0.00 H new ATOM 0 HG CYS A 26 6.817 -12.375 -10.335 1.00 0.00 H new ATOM 347 N SER A 27 4.785 -11.098 -5.374 1.00 0.00 N ATOM 348 CA SER A 27 4.164 -11.505 -4.119 1.00 0.00 C ATOM 349 C SER A 27 2.885 -10.713 -3.864 1.00 0.00 C ATOM 350 O SER A 27 1.868 -11.269 -3.447 1.00 0.00 O ATOM 351 CB SER A 27 5.138 -11.311 -2.956 1.00 0.00 C ATOM 352 OG SER A 27 4.779 -12.119 -1.849 1.00 0.00 O ATOM 0 H SER A 27 5.805 -11.111 -5.363 1.00 0.00 H new ATOM 0 HA SER A 27 3.908 -12.562 -4.195 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.149 -11.560 -3.279 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.148 -10.263 -2.657 1.00 0.00 H new ATOM 0 HG SER A 27 5.418 -11.978 -1.120 1.00 0.00 H new ATOM 358 N LEU A 28 2.944 -9.410 -4.117 1.00 0.00 N ATOM 359 CA LEU A 28 1.792 -8.538 -3.916 1.00 0.00 C ATOM 360 C LEU A 28 0.580 -9.051 -4.688 1.00 0.00 C ATOM 361 O LEU A 28 -0.520 -9.150 -4.143 1.00 0.00 O ATOM 362 CB LEU A 28 2.124 -7.111 -4.355 1.00 0.00 C ATOM 363 CG LEU A 28 0.930 -6.181 -4.572 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.104 -6.067 -3.300 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.400 -4.808 -5.029 1.00 0.00 C ATOM 0 H LEU A 28 3.778 -8.934 -4.462 1.00 0.00 H new ATOM 0 HA LEU A 28 1.549 -8.537 -2.853 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.776 -6.664 -3.605 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.694 -7.161 -5.283 1.00 0.00 H new ATOM 0 HG LEU A 28 0.300 -6.606 -5.353 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.741 -5.401 -3.474 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.263 -7.053 -3.015 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.724 -5.665 -2.498 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.537 -4.159 -5.179 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.052 -4.375 -4.270 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.948 -4.904 -5.966 1.00 0.00 H new ATOM 377 N PHE A 29 0.789 -9.376 -5.959 1.00 0.00 N ATOM 378 CA PHE A 29 -0.286 -9.880 -6.806 1.00 0.00 C ATOM 379 C PHE A 29 -1.020 -11.033 -6.126 1.00 0.00 C ATOM 380 O PHE A 29 -2.250 -11.087 -6.125 1.00 0.00 O ATOM 381 CB PHE A 29 0.271 -10.341 -8.154 1.00 0.00 C ATOM 382 CG PHE A 29 -0.765 -10.411 -9.239 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.519 -11.559 -9.421 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.986 -9.329 -10.076 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.473 -11.627 -10.419 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.939 -9.391 -11.075 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.684 -10.541 -11.246 1.00 0.00 C ATOM 0 H PHE A 29 1.693 -9.300 -6.425 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.994 -9.068 -6.971 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.063 -9.659 -8.463 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.726 -11.324 -8.033 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.360 -12.410 -8.776 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.407 -8.427 -9.946 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.053 -12.528 -10.552 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.101 -8.541 -11.721 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.430 -10.591 -12.025 1.00 0.00 H new ATOM 397 N LYS A 30 -0.255 -11.953 -5.547 1.00 0.00 N ATOM 398 CA LYS A 30 -0.830 -13.105 -4.863 1.00 0.00 C ATOM 399 C LYS A 30 -1.789 -12.662 -3.763 1.00 0.00 C ATOM 400 O LYS A 30 -2.723 -13.384 -3.411 1.00 0.00 O ATOM 401 CB LYS A 30 0.279 -13.975 -4.266 1.00 0.00 C ATOM 402 CG LYS A 30 -0.103 -15.439 -4.132 1.00 0.00 C ATOM 403 CD LYS A 30 1.015 -16.251 -3.498 1.00 0.00 C ATOM 404 CE LYS A 30 2.032 -16.703 -4.534 1.00 0.00 C ATOM 405 NZ LYS A 30 2.949 -17.745 -3.994 1.00 0.00 N ATOM 0 H LYS A 30 0.765 -11.923 -5.538 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.388 -13.689 -5.595 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.168 -13.896 -4.892 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.545 -13.586 -3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.006 -15.527 -3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.337 -15.846 -5.115 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.513 -15.653 -2.735 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.594 -17.122 -2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.511 -17.095 -5.407 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.615 -15.845 -4.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.627 -18.026 -4.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.465 -17.363 -3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.396 -18.574 -3.698 1.00 0.00 H new ATOM 419 N HIS A 31 -1.555 -11.469 -3.225 1.00 0.00 N ATOM 420 CA HIS A 31 -2.400 -10.928 -2.166 1.00 0.00 C ATOM 421 C HIS A 31 -3.541 -10.102 -2.751 1.00 0.00 C ATOM 422 O HIS A 31 -4.677 -10.169 -2.278 1.00 0.00 O ATOM 423 CB HIS A 31 -1.571 -10.070 -1.210 1.00 0.00 C ATOM 424 CG HIS A 31 -2.399 -9.235 -0.283 1.00 0.00 C ATOM 425 ND1 HIS A 31 -3.107 -8.103 -0.505 1.00 0.00 N flip ATOM 426 CD2 HIS A 31 -2.567 -9.535 1.052 1.00 0.00 C flip ATOM 427 CE1 HIS A 31 -3.685 -7.744 0.688 1.00 0.00 C flip ATOM 428 NE2 HIS A 31 -3.344 -8.625 1.611 1.00 0.00 N flip ATOM 0 H HIS A 31 -0.787 -10.859 -3.505 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.827 -11.765 -1.613 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.924 -10.719 -0.620 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.921 -9.416 -1.792 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.131 -10.382 1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.316 -6.882 0.846 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.632 -8.606 2.589 1.00 0.00 H new ATOM 436 N LEU A 32 -3.233 -9.321 -3.780 1.00 0.00 N ATOM 437 CA LEU A 32 -4.232 -8.480 -4.430 1.00 0.00 C ATOM 438 C LEU A 32 -5.480 -9.286 -4.776 1.00 0.00 C ATOM 439 O LEU A 32 -6.601 -8.786 -4.678 1.00 0.00 O ATOM 440 CB LEU A 32 -3.651 -7.849 -5.696 1.00 0.00 C ATOM 441 CG LEU A 32 -2.955 -6.500 -5.515 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.097 -6.175 -6.728 1.00 0.00 C ATOM 443 CD2 LEU A 32 -3.978 -5.400 -5.274 1.00 0.00 C ATOM 0 H LEU A 32 -2.298 -9.252 -4.183 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.514 -7.689 -3.734 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.937 -8.548 -6.131 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.457 -7.725 -6.419 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.305 -6.563 -4.642 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.609 -5.211 -6.581 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.340 -6.949 -6.856 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.726 -6.132 -7.617 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.464 -4.447 -5.147 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.653 -5.338 -6.127 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.550 -5.626 -4.374 1.00 0.00 H new ATOM 455 N ARG A 33 -5.278 -10.536 -5.178 1.00 0.00 N ATOM 456 CA ARG A 33 -6.387 -11.412 -5.538 1.00 0.00 C ATOM 457 C ARG A 33 -7.447 -11.426 -4.440 1.00 0.00 C ATOM 458 O ARG A 33 -8.639 -11.560 -4.716 1.00 0.00 O ATOM 459 CB ARG A 33 -5.881 -12.833 -5.791 1.00 0.00 C ATOM 460 CG ARG A 33 -5.287 -13.497 -4.560 1.00 0.00 C ATOM 461 CD ARG A 33 -6.344 -14.256 -3.772 1.00 0.00 C ATOM 462 NE ARG A 33 -6.884 -15.384 -4.527 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.208 -16.504 -4.758 1.00 0.00 C ATOM 464 NH1 ARG A 33 -4.974 -16.646 -4.295 1.00 0.00 N ATOM 465 NH2 ARG A 33 -6.768 -17.486 -5.453 1.00 0.00 N ATOM 0 H ARG A 33 -4.357 -10.965 -5.263 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.840 -11.027 -6.452 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.706 -13.443 -6.160 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.127 -12.806 -6.578 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.494 -14.182 -4.861 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.829 -12.741 -3.922 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.911 -14.618 -2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.154 -13.577 -3.505 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.831 -15.307 -4.897 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.541 -15.894 -3.759 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.458 -17.507 -4.474 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.718 -17.381 -5.810 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.249 -18.346 -5.630 1.00 0.00 H new ATOM 479 N SER A 34 -7.003 -11.287 -3.195 1.00 0.00 N ATOM 480 CA SER A 34 -7.912 -11.288 -2.055 1.00 0.00 C ATOM 481 C SER A 34 -9.049 -10.292 -2.265 1.00 0.00 C ATOM 482 O SER A 34 -10.100 -10.388 -1.631 1.00 0.00 O ATOM 483 CB SER A 34 -7.154 -10.949 -0.770 1.00 0.00 C ATOM 484 OG SER A 34 -6.773 -9.584 -0.748 1.00 0.00 O ATOM 0 H SER A 34 -6.019 -11.172 -2.950 1.00 0.00 H new ATOM 0 HA SER A 34 -8.339 -12.287 -1.964 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.781 -11.169 0.094 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.268 -11.579 -0.690 1.00 0.00 H new ATOM 0 HG SER A 34 -5.891 -9.484 -1.163 1.00 0.00 H new ATOM 490 N HIS A 35 -8.830 -9.335 -3.162 1.00 0.00 N ATOM 491 CA HIS A 35 -9.836 -8.321 -3.458 1.00 0.00 C ATOM 492 C HIS A 35 -10.537 -8.621 -4.779 1.00 0.00 C ATOM 493 O HIS A 35 -11.698 -8.260 -4.971 1.00 0.00 O ATOM 494 CB HIS A 35 -9.192 -6.935 -3.512 1.00 0.00 C ATOM 495 CG HIS A 35 -8.412 -6.588 -2.281 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.960 -5.919 -1.207 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.120 -6.823 -1.956 1.00 0.00 C ATOM 498 CE1 HIS A 35 -8.038 -5.756 -0.275 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.912 -6.296 -0.705 1.00 0.00 N ATOM 0 H HIS A 35 -7.966 -9.241 -3.696 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.579 -8.338 -2.661 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.531 -6.884 -4.377 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.971 -6.187 -3.661 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.388 -7.331 -2.567 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.181 -5.265 0.676 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.031 -6.318 -0.191 1.00 0.00 H new ATOM 507 N GLU A 36 -9.824 -9.282 -5.685 1.00 0.00 N ATOM 508 CA GLU A 36 -10.379 -9.628 -6.989 1.00 0.00 C ATOM 509 C GLU A 36 -11.486 -10.670 -6.849 1.00 0.00 C ATOM 510 O GLU A 36 -12.427 -10.701 -7.643 1.00 0.00 O ATOM 511 CB GLU A 36 -9.280 -10.157 -7.912 1.00 0.00 C ATOM 512 CG GLU A 36 -9.104 -11.664 -7.848 1.00 0.00 C ATOM 513 CD GLU A 36 -8.149 -12.186 -8.905 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.058 -11.597 -9.060 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.492 -13.181 -9.576 1.00 0.00 O ATOM 0 H GLU A 36 -8.862 -9.589 -5.541 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.806 -8.725 -7.425 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.510 -9.870 -8.938 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.336 -9.678 -7.651 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.734 -11.941 -6.861 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.074 -12.145 -7.971 1.00 0.00 H new