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 180:sc= 0.244 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.519 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.36! C(o=-8.1!,f=-11!) USER MOD Set 1.4: A 34 SER OG : rot -85:sc= 0.916 USER MOD Set 1.5: A 35 HIS : no HE2:sc= -6.46! C(o=-8.1!,f=-8.5!) USER MOD Set 2.1: A 26 CYS SG : rot 180:sc= -0.48 USER MOD Set 2.2: A 27 SER OG : rot 156:sc= 0.927 USER MOD Single : A 14 GLN : amide:sc= 0.00546 K(o=0.0055,f=-0.83) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -141:sc= -0.156 (180deg=-2.51!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.333 F(o=-1.7,f=-0.33) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.00278 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.914 -0.846 -1.633 1.00 0.00 N ATOM 125 CA PRO A 12 8.781 -0.414 -3.027 1.00 0.00 C ATOM 126 C PRO A 12 7.362 -0.594 -3.557 1.00 0.00 C ATOM 127 O PRO A 12 6.827 0.283 -4.236 1.00 0.00 O ATOM 128 CB PRO A 12 9.752 -1.329 -3.777 1.00 0.00 C ATOM 129 CG PRO A 12 9.858 -2.547 -2.925 1.00 0.00 C ATOM 130 CD PRO A 12 9.718 -2.073 -1.505 1.00 0.00 C ATOM 0 HA PRO A 12 8.996 0.648 -3.147 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.378 -1.573 -4.772 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.723 -0.852 -3.909 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.079 -3.267 -3.175 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.814 -3.047 -3.077 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.221 -2.816 -0.881 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.688 -1.872 -1.051 1.00 0.00 H new ATOM 138 N PHE A 13 6.759 -1.735 -3.244 1.00 0.00 N ATOM 139 CA PHE A 13 5.402 -2.030 -3.689 1.00 0.00 C ATOM 140 C PHE A 13 4.418 -1.950 -2.526 1.00 0.00 C ATOM 141 O PHE A 13 4.777 -2.209 -1.377 1.00 0.00 O ATOM 142 CB PHE A 13 5.343 -3.420 -4.327 1.00 0.00 C ATOM 143 CG PHE A 13 6.281 -3.587 -5.488 1.00 0.00 C ATOM 144 CD1 PHE A 13 5.890 -3.231 -6.768 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.554 -4.100 -5.298 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.751 -3.385 -7.838 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.420 -4.256 -6.364 1.00 0.00 C ATOM 148 CZ PHE A 13 8.018 -3.896 -7.636 1.00 0.00 C ATOM 0 H PHE A 13 7.188 -2.471 -2.684 1.00 0.00 H new ATOM 0 HA PHE A 13 5.120 -1.284 -4.432 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.577 -4.169 -3.570 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.324 -3.614 -4.662 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.901 -2.829 -6.932 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.873 -4.381 -4.305 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.433 -3.106 -8.832 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.409 -4.659 -6.203 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.693 -4.014 -8.471 1.00 0.00 H new ATOM 158 N GLN A 14 3.176 -1.589 -2.832 1.00 0.00 N ATOM 159 CA GLN A 14 2.141 -1.473 -1.812 1.00 0.00 C ATOM 160 C GLN A 14 0.771 -1.820 -2.385 1.00 0.00 C ATOM 161 O GLN A 14 0.534 -1.677 -3.585 1.00 0.00 O ATOM 162 CB GLN A 14 2.121 -0.057 -1.234 1.00 0.00 C ATOM 163 CG GLN A 14 0.987 0.183 -0.250 1.00 0.00 C ATOM 164 CD GLN A 14 1.221 1.399 0.624 1.00 0.00 C ATOM 165 OE1 GLN A 14 2.100 2.216 0.349 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.433 1.525 1.686 1.00 0.00 N ATOM 0 H GLN A 14 2.862 -1.372 -3.778 1.00 0.00 H new ATOM 0 HA GLN A 14 2.371 -2.180 -1.015 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.071 0.136 -0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.039 0.659 -2.052 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.054 0.310 -0.800 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.867 -0.697 0.382 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.283 0.824 1.876 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.544 2.323 2.311 1.00 0.00 H new ATOM 175 N CYS A 15 -0.128 -2.278 -1.521 1.00 0.00 N ATOM 176 CA CYS A 15 -1.475 -2.647 -1.940 1.00 0.00 C ATOM 177 C CYS A 15 -2.372 -1.416 -2.034 1.00 0.00 C ATOM 178 O CYS A 15 -2.298 -0.514 -1.198 1.00 0.00 O ATOM 179 CB CYS A 15 -2.077 -3.657 -0.961 1.00 0.00 C ATOM 180 SG CYS A 15 -3.528 -4.547 -1.611 1.00 0.00 S ATOM 0 H CYS A 15 0.052 -2.403 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.409 -3.103 -2.928 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.311 -4.383 -0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.363 -3.136 -0.047 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.965 -5.379 -0.713 1.00 0.00 H new ATOM 185 N LYS A 16 -3.219 -1.385 -3.056 1.00 0.00 N ATOM 186 CA LYS A 16 -4.133 -0.267 -3.260 1.00 0.00 C ATOM 187 C LYS A 16 -5.524 -0.596 -2.728 1.00 0.00 C ATOM 188 O LYS A 16 -6.444 0.214 -2.829 1.00 0.00 O ATOM 189 CB LYS A 16 -4.214 0.087 -4.747 1.00 0.00 C ATOM 190 CG LYS A 16 -2.915 0.633 -5.315 1.00 0.00 C ATOM 191 CD LYS A 16 -2.033 -0.479 -5.858 1.00 0.00 C ATOM 192 CE LYS A 16 -2.454 -0.890 -7.261 1.00 0.00 C ATOM 193 NZ LYS A 16 -1.546 -1.923 -7.832 1.00 0.00 N ATOM 0 H LYS A 16 -3.292 -2.122 -3.757 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.747 0.590 -2.709 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.501 -0.802 -5.308 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.003 0.825 -4.894 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.135 1.345 -6.110 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.378 1.178 -4.539 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.995 -0.148 -5.871 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.084 -1.342 -5.194 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.473 -1.276 -7.236 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.461 -0.014 -7.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.866 -2.176 -8.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.578 -1.546 -7.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.559 -2.769 -7.227 1.00 0.00 H new ATOM 207 N GLU A 17 -5.668 -1.790 -2.161 1.00 0.00 N ATOM 208 CA GLU A 17 -6.948 -2.224 -1.613 1.00 0.00 C ATOM 209 C GLU A 17 -7.000 -1.995 -0.105 1.00 0.00 C ATOM 210 O GLU A 17 -7.897 -1.320 0.401 1.00 0.00 O ATOM 211 CB GLU A 17 -7.184 -3.704 -1.923 1.00 0.00 C ATOM 212 CG GLU A 17 -6.832 -4.091 -3.349 1.00 0.00 C ATOM 213 CD GLU A 17 -7.776 -3.484 -4.369 1.00 0.00 C ATOM 214 OE1 GLU A 17 -7.840 -2.239 -4.451 1.00 0.00 O ATOM 215 OE2 GLU A 17 -8.450 -4.254 -5.084 1.00 0.00 O ATOM 0 H GLU A 17 -4.916 -2.473 -2.069 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.734 -1.631 -2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.594 -4.309 -1.235 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.232 -3.942 -1.739 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.813 -3.771 -3.567 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.852 -5.177 -3.442 1.00 0.00 H new ATOM 222 N CYS A 18 -6.032 -2.561 0.607 1.00 0.00 N ATOM 223 CA CYS A 18 -5.966 -2.420 2.057 1.00 0.00 C ATOM 224 C CYS A 18 -4.716 -1.649 2.473 1.00 0.00 C ATOM 225 O CYS A 18 -4.674 -1.045 3.543 1.00 0.00 O ATOM 226 CB CYS A 18 -5.975 -3.797 2.725 1.00 0.00 C ATOM 227 SG CYS A 18 -4.616 -4.889 2.196 1.00 0.00 S ATOM 0 H CYS A 18 -5.282 -3.122 0.204 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.842 -1.859 2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.921 -3.665 3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.925 -4.287 2.511 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.708 -6.028 2.816 1.00 0.00 H new ATOM 232 N GLY A 19 -3.699 -1.676 1.616 1.00 0.00 N ATOM 233 CA GLY A 19 -2.463 -0.976 1.912 1.00 0.00 C ATOM 234 C GLY A 19 -1.308 -1.923 2.170 1.00 0.00 C ATOM 235 O GLY A 19 -0.159 -1.496 2.283 1.00 0.00 O ATOM 0 H GLY A 19 -3.709 -2.170 0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.212 -0.320 1.078 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.609 -0.340 2.785 1.00 0.00 H new ATOM 239 N MET A 20 -1.613 -3.213 2.266 1.00 0.00 N ATOM 240 CA MET A 20 -0.591 -4.223 2.514 1.00 0.00 C ATOM 241 C MET A 20 0.627 -3.994 1.624 1.00 0.00 C ATOM 242 O MET A 20 0.499 -3.829 0.412 1.00 0.00 O ATOM 243 CB MET A 20 -1.158 -5.623 2.271 1.00 0.00 C ATOM 244 CG MET A 20 -1.847 -6.219 3.488 1.00 0.00 C ATOM 245 SD MET A 20 -0.687 -6.975 4.643 1.00 0.00 S ATOM 246 CE MET A 20 -0.114 -8.373 3.681 1.00 0.00 C ATOM 0 H MET A 20 -2.559 -3.583 2.176 1.00 0.00 H new ATOM 0 HA MET A 20 -0.279 -4.140 3.555 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.869 -5.580 1.446 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.349 -6.285 1.961 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.408 -5.438 4.002 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.569 -6.968 3.162 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.001 -9.240 4.331 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.839 -8.598 2.899 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.847 -8.133 3.227 1.00 0.00 H new ATOM 256 N ASN A 21 1.807 -3.984 2.235 1.00 0.00 N ATOM 257 CA ASN A 21 3.048 -3.774 1.498 1.00 0.00 C ATOM 258 C ASN A 21 3.769 -5.097 1.258 1.00 0.00 C ATOM 259 O ASN A 21 3.563 -6.069 1.985 1.00 0.00 O ATOM 260 CB ASN A 21 3.963 -2.814 2.261 1.00 0.00 C ATOM 261 CG ASN A 21 4.199 -3.254 3.693 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.901 -4.369 3.860 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 3.755 -2.601 4.637 1.00 0.00 N flip ATOM 0 H ASN A 21 1.930 -4.119 3.239 1.00 0.00 H new ATOM 0 HA ASN A 21 2.797 -3.336 0.532 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.920 -2.741 1.744 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.522 -1.817 2.258 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.221 -1.750 4.462 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.921 -2.911 5.594 1.00 0.00 H new ATOM 270 N PHE A 22 4.615 -5.126 0.234 1.00 0.00 N ATOM 271 CA PHE A 22 5.367 -6.330 -0.103 1.00 0.00 C ATOM 272 C PHE A 22 6.734 -5.973 -0.678 1.00 0.00 C ATOM 273 O PHE A 22 6.891 -4.954 -1.349 1.00 0.00 O ATOM 274 CB PHE A 22 4.585 -7.181 -1.106 1.00 0.00 C ATOM 275 CG PHE A 22 3.239 -7.616 -0.603 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.198 -6.708 -0.495 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.015 -8.933 -0.236 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.957 -7.106 -0.032 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.777 -9.337 0.228 1.00 0.00 C ATOM 280 CZ PHE A 22 0.747 -8.422 0.331 1.00 0.00 C ATOM 0 H PHE A 22 4.797 -4.330 -0.377 1.00 0.00 H new ATOM 0 HA PHE A 22 5.516 -6.904 0.812 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.453 -6.613 -2.027 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.173 -8.064 -1.357 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.358 -5.677 -0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.817 -9.652 -0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.153 -6.389 0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.615 -10.367 0.510 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.221 -8.735 0.695 1.00 0.00 H new ATOM 290 N SER A 23 7.722 -6.822 -0.409 1.00 0.00 N ATOM 291 CA SER A 23 9.078 -6.595 -0.895 1.00 0.00 C ATOM 292 C SER A 23 9.276 -7.230 -2.268 1.00 0.00 C ATOM 293 O SER A 23 10.367 -7.695 -2.597 1.00 0.00 O ATOM 294 CB SER A 23 10.098 -7.162 0.094 1.00 0.00 C ATOM 295 OG SER A 23 10.255 -6.305 1.212 1.00 0.00 O ATOM 0 H SER A 23 7.608 -7.673 0.142 1.00 0.00 H new ATOM 0 HA SER A 23 9.230 -5.520 -0.986 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.775 -8.147 0.430 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.058 -7.294 -0.405 1.00 0.00 H new ATOM 0 HG SER A 23 10.911 -6.690 1.830 1.00 0.00 H new ATOM 301 N TRP A 24 8.213 -7.246 -3.064 1.00 0.00 N ATOM 302 CA TRP A 24 8.269 -7.825 -4.402 1.00 0.00 C ATOM 303 C TRP A 24 7.083 -7.367 -5.243 1.00 0.00 C ATOM 304 O TRP A 24 6.097 -6.852 -4.714 1.00 0.00 O ATOM 305 CB TRP A 24 8.293 -9.352 -4.319 1.00 0.00 C ATOM 306 CG TRP A 24 9.017 -9.870 -3.113 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.525 -9.972 -1.843 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.363 -10.356 -3.064 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.485 -10.491 -1.008 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.621 -10.736 -1.733 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.374 -10.508 -4.016 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.848 -11.257 -1.332 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.592 -11.025 -3.617 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.821 -11.395 -2.285 1.00 0.00 C ATOM 0 H TRP A 24 7.302 -6.865 -2.807 1.00 0.00 H new ATOM 0 HA TRP A 24 9.185 -7.481 -4.882 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.269 -9.724 -4.307 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.766 -9.750 -5.217 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.528 -9.687 -1.540 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.370 -10.666 -0.010 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.207 -10.227 -5.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 12.026 -11.542 -0.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.381 -11.146 -4.344 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.784 -11.797 -2.005 1.00 0.00 H new ATOM 325 N SER A 25 7.183 -7.559 -6.554 1.00 0.00 N ATOM 326 CA SER A 25 6.119 -7.162 -7.468 1.00 0.00 C ATOM 327 C SER A 25 5.060 -8.255 -7.576 1.00 0.00 C ATOM 328 O SER A 25 3.863 -7.971 -7.638 1.00 0.00 O ATOM 329 CB SER A 25 6.694 -6.856 -8.852 1.00 0.00 C ATOM 330 OG SER A 25 7.482 -7.934 -9.327 1.00 0.00 O ATOM 0 H SER A 25 7.990 -7.987 -7.007 1.00 0.00 H new ATOM 0 HA SER A 25 5.649 -6.262 -7.070 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.881 -6.660 -9.551 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.300 -5.951 -8.805 1.00 0.00 H new ATOM 0 HG SER A 25 7.836 -7.714 -10.214 1.00 0.00 H new ATOM 336 N CYS A 26 5.509 -9.505 -7.598 1.00 0.00 N ATOM 337 CA CYS A 26 4.601 -10.642 -7.699 1.00 0.00 C ATOM 338 C CYS A 26 3.920 -10.914 -6.361 1.00 0.00 C ATOM 339 O CYS A 26 2.702 -11.082 -6.297 1.00 0.00 O ATOM 340 CB CYS A 26 5.359 -11.887 -8.161 1.00 0.00 C ATOM 341 SG CYS A 26 6.730 -12.360 -7.081 1.00 0.00 S ATOM 0 H CYS A 26 6.496 -9.757 -7.547 1.00 0.00 H new ATOM 0 HA CYS A 26 3.834 -10.399 -8.434 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.660 -12.720 -8.229 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.745 -11.712 -9.165 1.00 0.00 H new ATOM 0 HG CYS A 26 7.307 -13.425 -7.554 1.00 0.00 H new ATOM 347 N SER A 27 4.714 -10.957 -5.296 1.00 0.00 N ATOM 348 CA SER A 27 4.188 -11.214 -3.961 1.00 0.00 C ATOM 349 C SER A 27 2.880 -10.460 -3.737 1.00 0.00 C ATOM 350 O SER A 27 1.850 -11.060 -3.428 1.00 0.00 O ATOM 351 CB SER A 27 5.212 -10.808 -2.899 1.00 0.00 C ATOM 352 OG SER A 27 6.418 -11.537 -3.048 1.00 0.00 O ATOM 0 H SER A 27 5.724 -10.817 -5.332 1.00 0.00 H new ATOM 0 HA SER A 27 3.990 -12.283 -3.875 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.417 -9.740 -2.976 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.799 -10.982 -1.906 1.00 0.00 H new ATOM 0 HG SER A 27 7.157 -11.031 -2.650 1.00 0.00 H new ATOM 358 N LEU A 28 2.930 -9.142 -3.896 1.00 0.00 N ATOM 359 CA LEU A 28 1.751 -8.304 -3.712 1.00 0.00 C ATOM 360 C LEU A 28 0.564 -8.855 -4.496 1.00 0.00 C ATOM 361 O LEU A 28 -0.526 -9.029 -3.951 1.00 0.00 O ATOM 362 CB LEU A 28 2.046 -6.870 -4.152 1.00 0.00 C ATOM 363 CG LEU A 28 0.834 -5.950 -4.301 1.00 0.00 C ATOM 364 CD1 LEU A 28 -0.003 -5.960 -3.031 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.277 -4.534 -4.639 1.00 0.00 C ATOM 0 H LEU A 28 3.775 -8.631 -4.152 1.00 0.00 H new ATOM 0 HA LEU A 28 1.496 -8.306 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.729 -6.423 -3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.570 -6.905 -5.107 1.00 0.00 H new ATOM 0 HG LEU A 28 0.219 -6.322 -5.120 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.861 -5.300 -3.156 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.351 -6.974 -2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.603 -5.614 -2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.401 -3.893 -4.741 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.915 -4.152 -3.842 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.833 -4.541 -5.577 1.00 0.00 H new ATOM 377 N PHE A 29 0.784 -9.128 -5.778 1.00 0.00 N ATOM 378 CA PHE A 29 -0.267 -9.661 -6.637 1.00 0.00 C ATOM 379 C PHE A 29 -0.975 -10.835 -5.968 1.00 0.00 C ATOM 380 O PHE A 29 -2.201 -10.855 -5.857 1.00 0.00 O ATOM 381 CB PHE A 29 0.318 -10.102 -7.980 1.00 0.00 C ATOM 382 CG PHE A 29 -0.683 -10.102 -9.100 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.050 -8.918 -9.719 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.259 -11.286 -9.532 1.00 0.00 C ATOM 385 CE1 PHE A 29 -1.971 -8.914 -10.749 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.180 -11.288 -10.563 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.537 -10.101 -11.171 1.00 0.00 C ATOM 0 H PHE A 29 1.680 -8.989 -6.245 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.997 -8.870 -6.808 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.144 -9.441 -8.242 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.733 -11.104 -7.875 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.611 -7.987 -9.392 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.985 -12.217 -9.058 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.248 -7.984 -11.223 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.620 -12.218 -10.893 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.258 -10.101 -11.975 1.00 0.00 H new ATOM 397 N LYS A 30 -0.193 -11.813 -5.523 1.00 0.00 N ATOM 398 CA LYS A 30 -0.743 -12.992 -4.863 1.00 0.00 C ATOM 399 C LYS A 30 -1.704 -12.592 -3.748 1.00 0.00 C ATOM 400 O LYS A 30 -2.578 -13.369 -3.360 1.00 0.00 O ATOM 401 CB LYS A 30 0.385 -13.855 -4.294 1.00 0.00 C ATOM 402 CG LYS A 30 -0.024 -15.294 -4.029 1.00 0.00 C ATOM 403 CD LYS A 30 1.104 -16.087 -3.392 1.00 0.00 C ATOM 404 CE LYS A 30 1.265 -15.742 -1.919 1.00 0.00 C ATOM 405 NZ LYS A 30 2.380 -16.502 -1.290 1.00 0.00 N ATOM 0 H LYS A 30 0.824 -11.813 -5.607 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.295 -13.569 -5.605 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.224 -13.847 -4.990 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.738 -13.409 -3.364 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.896 -15.311 -3.375 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.319 -15.768 -4.965 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.905 -17.154 -3.497 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.036 -15.883 -3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.450 -14.673 -1.815 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.336 -15.958 -1.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.457 -16.239 -0.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.192 -17.522 -1.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.271 -16.277 -1.776 1.00 0.00 H new ATOM 419 N HIS A 31 -1.537 -11.377 -3.236 1.00 0.00 N ATOM 420 CA HIS A 31 -2.391 -10.874 -2.166 1.00 0.00 C ATOM 421 C HIS A 31 -3.534 -10.037 -2.731 1.00 0.00 C ATOM 422 O HIS A 31 -4.667 -10.110 -2.253 1.00 0.00 O ATOM 423 CB HIS A 31 -1.573 -10.041 -1.179 1.00 0.00 C ATOM 424 CG HIS A 31 -2.409 -9.182 -0.282 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.628 -9.472 1.048 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.081 -8.033 -0.531 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.400 -8.540 1.578 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.689 -7.655 0.641 1.00 0.00 N ATOM 0 H HIS A 31 -0.818 -10.723 -3.545 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.815 -11.730 -1.642 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.968 -10.709 -0.567 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.883 -9.407 -1.736 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.130 -7.511 -1.475 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.738 -8.507 2.603 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.269 -6.826 0.767 1.00 0.00 H new ATOM 436 N LEU A 32 -3.230 -9.241 -3.751 1.00 0.00 N ATOM 437 CA LEU A 32 -4.232 -8.389 -4.381 1.00 0.00 C ATOM 438 C LEU A 32 -5.464 -9.197 -4.776 1.00 0.00 C ATOM 439 O LEU A 32 -6.592 -8.712 -4.686 1.00 0.00 O ATOM 440 CB LEU A 32 -3.642 -7.702 -5.614 1.00 0.00 C ATOM 441 CG LEU A 32 -2.978 -6.345 -5.374 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.045 -5.997 -6.522 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.031 -5.261 -5.191 1.00 0.00 C ATOM 0 H LEU A 32 -2.298 -9.168 -4.159 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.534 -7.631 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.905 -8.370 -6.060 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.438 -7.570 -6.347 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.387 -6.407 -4.460 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.582 -5.028 -6.334 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.271 -6.759 -6.605 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.613 -5.953 -7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.541 -4.302 -5.021 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.649 -5.199 -6.087 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.658 -5.504 -4.334 1.00 0.00 H new ATOM 455 N ARG A 33 -5.240 -10.433 -5.212 1.00 0.00 N ATOM 456 CA ARG A 33 -6.332 -11.309 -5.619 1.00 0.00 C ATOM 457 C ARG A 33 -7.415 -11.363 -4.545 1.00 0.00 C ATOM 458 O ARG A 33 -8.607 -11.322 -4.849 1.00 0.00 O ATOM 459 CB ARG A 33 -5.806 -12.717 -5.900 1.00 0.00 C ATOM 460 CG ARG A 33 -5.120 -13.361 -4.707 1.00 0.00 C ATOM 461 CD ARG A 33 -6.103 -14.153 -3.859 1.00 0.00 C ATOM 462 NE ARG A 33 -5.634 -14.316 -2.486 1.00 0.00 N ATOM 463 CZ ARG A 33 -4.797 -15.274 -2.103 1.00 0.00 C ATOM 464 NH1 ARG A 33 -4.338 -16.149 -2.987 1.00 0.00 N ATOM 465 NH2 ARG A 33 -4.416 -15.357 -0.835 1.00 0.00 N ATOM 0 H ARG A 33 -4.312 -10.850 -5.292 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.770 -10.903 -6.531 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.636 -13.349 -6.216 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.104 -12.674 -6.732 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.325 -14.020 -5.055 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.650 -12.590 -4.096 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.068 -13.646 -3.855 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.260 -15.134 -4.307 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.967 -13.658 -1.782 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.627 -16.087 -3.963 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.695 -16.884 -2.691 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.766 -14.685 -0.152 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.773 -16.093 -0.543 1.00 0.00 H new ATOM 479 N SER A 34 -6.991 -11.456 -3.289 1.00 0.00 N ATOM 480 CA SER A 34 -7.924 -11.521 -2.170 1.00 0.00 C ATOM 481 C SER A 34 -9.073 -10.536 -2.364 1.00 0.00 C ATOM 482 O SER A 34 -10.163 -10.722 -1.822 1.00 0.00 O ATOM 483 CB SER A 34 -7.199 -11.224 -0.856 1.00 0.00 C ATOM 484 OG SER A 34 -6.945 -9.837 -0.716 1.00 0.00 O ATOM 0 H SER A 34 -6.007 -11.488 -3.020 1.00 0.00 H new ATOM 0 HA SER A 34 -8.335 -12.530 -2.129 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.802 -11.573 -0.018 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.259 -11.774 -0.823 1.00 0.00 H new ATOM 0 HG SER A 34 -6.114 -9.608 -1.183 1.00 0.00 H new ATOM 490 N HIS A 35 -8.821 -9.487 -3.141 1.00 0.00 N ATOM 491 CA HIS A 35 -9.834 -8.472 -3.407 1.00 0.00 C ATOM 492 C HIS A 35 -10.529 -8.735 -4.740 1.00 0.00 C ATOM 493 O HIS A 35 -11.697 -8.393 -4.919 1.00 0.00 O ATOM 494 CB HIS A 35 -9.202 -7.080 -3.415 1.00 0.00 C ATOM 495 CG HIS A 35 -8.399 -6.781 -2.186 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.940 -6.210 -1.054 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.087 -6.978 -1.917 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.995 -6.067 -0.141 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.861 -6.526 -0.640 1.00 0.00 N ATOM 0 H HIS A 35 -7.924 -9.318 -3.597 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.579 -8.520 -2.612 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.560 -6.986 -4.291 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.989 -6.333 -3.516 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.917 -5.940 -0.939 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.354 -7.410 -2.583 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.127 -5.647 0.845 1.00 0.00 H new ATOM 507 N GLU A 36 -9.802 -9.344 -5.671 1.00 0.00 N ATOM 508 CA GLU A 36 -10.349 -9.651 -6.988 1.00 0.00 C ATOM 509 C GLU A 36 -11.410 -10.744 -6.895 1.00 0.00 C ATOM 510 O GLU A 36 -12.344 -10.787 -7.695 1.00 0.00 O ATOM 511 CB GLU A 36 -9.234 -10.087 -7.940 1.00 0.00 C ATOM 512 CG GLU A 36 -8.985 -11.586 -7.940 1.00 0.00 C ATOM 513 CD GLU A 36 -7.998 -12.013 -9.009 1.00 0.00 C ATOM 514 OE1 GLU A 36 -6.798 -11.696 -8.869 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.425 -12.664 -9.985 1.00 0.00 O ATOM 0 H GLU A 36 -8.833 -9.635 -5.538 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.816 -8.747 -7.378 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.487 -9.769 -8.952 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.312 -9.574 -7.666 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.609 -11.888 -6.962 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.930 -12.108 -8.094 1.00 0.00 H new