USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 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 -159:sc= -0.639 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.208 USER MOD Set 1.3: A 20 MET CE :methyl -129:sc= -0.308 (180deg=-2.52!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -4.29! X(o=-9.4!,f=-9.3) USER MOD Set 1.5: A 34 SER OG : rot -73:sc= 1.18 USER MOD Set 1.6: A 35 HIS : no HD1:sc= -5.11! C(o=-9.4!,f=-9.8!) USER MOD Single : A 14 GLN : amide:sc= 0.469 K(o=0.47,f=-0.39) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.0962 K(o=0.096,f=-3.6!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -58:sc= 0.338 USER MOD Single : A 26 CYS SG : rot 180:sc= -0.491 USER MOD Single : A 27 SER OG : rot 156:sc= 1.45 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.864 -1.012 -1.309 1.00 0.00 N ATOM 125 CA PRO A 12 8.673 -0.362 -2.609 1.00 0.00 C ATOM 126 C PRO A 12 7.255 -0.540 -3.142 1.00 0.00 C ATOM 127 O PRO A 12 6.629 0.417 -3.599 1.00 0.00 O ATOM 128 CB PRO A 12 9.679 -1.076 -3.514 1.00 0.00 C ATOM 129 CG PRO A 12 9.877 -2.411 -2.882 1.00 0.00 C ATOM 130 CD PRO A 12 9.743 -2.190 -1.400 1.00 0.00 C ATOM 0 HA PRO A 12 8.822 0.716 -2.552 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.298 -1.172 -4.531 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.617 -0.524 -3.576 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.136 -3.126 -3.239 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.857 -2.818 -3.129 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.307 -3.056 -0.902 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.710 -2.007 -0.932 1.00 0.00 H new ATOM 138 N PHE A 13 6.755 -1.769 -3.081 1.00 0.00 N ATOM 139 CA PHE A 13 5.411 -2.072 -3.559 1.00 0.00 C ATOM 140 C PHE A 13 4.394 -1.968 -2.425 1.00 0.00 C ATOM 141 O PHE A 13 4.734 -2.145 -1.256 1.00 0.00 O ATOM 142 CB PHE A 13 5.368 -3.474 -4.170 1.00 0.00 C ATOM 143 CG PHE A 13 6.284 -3.643 -5.348 1.00 0.00 C ATOM 144 CD1 PHE A 13 5.857 -3.321 -6.626 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.573 -4.122 -5.177 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.699 -3.477 -7.712 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.419 -4.279 -6.258 1.00 0.00 C ATOM 148 CZ PHE A 13 7.982 -3.955 -7.527 1.00 0.00 C ATOM 0 H PHE A 13 7.260 -2.572 -2.705 1.00 0.00 H new ATOM 0 HA PHE A 13 5.151 -1.341 -4.325 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.635 -4.203 -3.405 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.347 -3.696 -4.479 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.856 -2.944 -6.776 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.921 -4.376 -4.186 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.354 -3.225 -8.704 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.421 -4.655 -6.111 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.642 -4.075 -8.373 1.00 0.00 H new ATOM 158 N GLN A 14 3.147 -1.678 -2.782 1.00 0.00 N ATOM 159 CA GLN A 14 2.081 -1.548 -1.795 1.00 0.00 C ATOM 160 C GLN A 14 0.739 -1.964 -2.386 1.00 0.00 C ATOM 161 O GLN A 14 0.562 -1.976 -3.605 1.00 0.00 O ATOM 162 CB GLN A 14 2.003 -0.109 -1.284 1.00 0.00 C ATOM 163 CG GLN A 14 0.939 0.101 -0.219 1.00 0.00 C ATOM 164 CD GLN A 14 1.079 1.434 0.491 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.640 2.385 -0.054 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.567 1.510 1.714 1.00 0.00 N ATOM 0 H GLN A 14 2.850 -1.529 -3.746 1.00 0.00 H new ATOM 0 HA GLN A 14 2.310 -2.210 -0.960 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.973 0.177 -0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.801 0.556 -2.124 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.047 0.041 -0.679 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.999 -0.704 0.513 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.110 0.697 2.127 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.630 2.382 2.240 1.00 0.00 H new ATOM 175 N CYS A 15 -0.205 -2.306 -1.516 1.00 0.00 N ATOM 176 CA CYS A 15 -1.533 -2.724 -1.951 1.00 0.00 C ATOM 177 C CYS A 15 -2.482 -1.531 -2.022 1.00 0.00 C ATOM 178 O CYS A 15 -2.824 -0.933 -1.001 1.00 0.00 O ATOM 179 CB CYS A 15 -2.095 -3.781 -0.999 1.00 0.00 C ATOM 180 SG CYS A 15 -3.270 -4.934 -1.778 1.00 0.00 S ATOM 0 H CYS A 15 -0.075 -2.302 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.443 -3.154 -2.948 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.267 -4.352 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.591 -3.279 -0.168 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.011 -5.484 -0.862 1.00 0.00 H new ATOM 185 N LYS A 16 -2.905 -1.190 -3.234 1.00 0.00 N ATOM 186 CA LYS A 16 -3.816 -0.071 -3.441 1.00 0.00 C ATOM 187 C LYS A 16 -5.230 -0.431 -2.997 1.00 0.00 C ATOM 188 O LYS A 16 -6.151 0.377 -3.111 1.00 0.00 O ATOM 189 CB LYS A 16 -3.823 0.343 -4.914 1.00 0.00 C ATOM 190 CG LYS A 16 -2.442 0.656 -5.464 1.00 0.00 C ATOM 191 CD LYS A 16 -1.861 1.910 -4.832 1.00 0.00 C ATOM 192 CE LYS A 16 -2.298 3.163 -5.577 1.00 0.00 C ATOM 193 NZ LYS A 16 -1.389 3.476 -6.714 1.00 0.00 N ATOM 0 H LYS A 16 -2.631 -1.673 -4.089 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.466 0.766 -2.837 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.268 -0.457 -5.506 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.460 1.220 -5.033 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.776 -0.187 -5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.501 0.786 -6.545 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.178 1.975 -3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.773 1.847 -4.830 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.313 3.029 -5.950 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.321 4.007 -4.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.720 4.336 -7.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.425 3.629 -6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.387 2.682 -7.385 1.00 0.00 H new ATOM 207 N GLU A 17 -5.394 -1.649 -2.490 1.00 0.00 N ATOM 208 CA GLU A 17 -6.697 -2.115 -2.028 1.00 0.00 C ATOM 209 C GLU A 17 -6.861 -1.875 -0.530 1.00 0.00 C ATOM 210 O GLU A 17 -7.834 -1.262 -0.090 1.00 0.00 O ATOM 211 CB GLU A 17 -6.871 -3.603 -2.340 1.00 0.00 C ATOM 212 CG GLU A 17 -6.470 -3.979 -3.756 1.00 0.00 C ATOM 213 CD GLU A 17 -7.264 -3.227 -4.807 1.00 0.00 C ATOM 214 OE1 GLU A 17 -6.996 -2.023 -5.005 1.00 0.00 O ATOM 215 OE2 GLU A 17 -8.154 -3.842 -5.430 1.00 0.00 O ATOM 0 H GLU A 17 -4.642 -2.330 -2.389 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.465 -1.549 -2.555 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.276 -4.185 -1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.913 -3.879 -2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.408 -3.777 -3.895 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.611 -5.051 -3.897 1.00 0.00 H new ATOM 222 N CYS A 18 -5.902 -2.363 0.250 1.00 0.00 N ATOM 223 CA CYS A 18 -5.939 -2.205 1.698 1.00 0.00 C ATOM 224 C CYS A 18 -4.715 -1.438 2.193 1.00 0.00 C ATOM 225 O CYS A 18 -4.730 -0.856 3.276 1.00 0.00 O ATOM 226 CB CYS A 18 -6.008 -3.572 2.381 1.00 0.00 C ATOM 227 SG CYS A 18 -4.612 -4.673 1.982 1.00 0.00 S ATOM 0 H CYS A 18 -5.089 -2.872 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.832 -1.634 1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.045 -3.426 3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.938 -4.063 2.094 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.758 -5.803 2.608 1.00 0.00 H new ATOM 232 N GLY A 19 -3.656 -1.443 1.389 1.00 0.00 N ATOM 233 CA GLY A 19 -2.439 -0.746 1.761 1.00 0.00 C ATOM 234 C GLY A 19 -1.322 -1.695 2.148 1.00 0.00 C ATOM 235 O GLY A 19 -0.232 -1.262 2.522 1.00 0.00 O ATOM 0 H GLY A 19 -3.619 -1.917 0.487 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.111 -0.124 0.928 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.648 -0.076 2.595 1.00 0.00 H new ATOM 239 N MET A 20 -1.593 -2.993 2.059 1.00 0.00 N ATOM 240 CA MET A 20 -0.602 -4.006 2.403 1.00 0.00 C ATOM 241 C MET A 20 0.685 -3.799 1.610 1.00 0.00 C ATOM 242 O MET A 20 0.655 -3.657 0.388 1.00 0.00 O ATOM 243 CB MET A 20 -1.158 -5.406 2.138 1.00 0.00 C ATOM 244 CG MET A 20 -1.927 -5.987 3.313 1.00 0.00 C ATOM 245 SD MET A 20 -0.846 -6.722 4.555 1.00 0.00 S ATOM 246 CE MET A 20 -0.255 -8.167 3.677 1.00 0.00 C ATOM 0 H MET A 20 -2.490 -3.368 1.752 1.00 0.00 H new ATOM 0 HA MET A 20 -0.374 -3.909 3.464 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.814 -5.369 1.268 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.334 -6.074 1.888 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.524 -5.201 3.776 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.623 -6.743 2.949 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.396 -9.052 4.297 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.814 -8.282 2.748 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.804 -8.047 3.451 1.00 0.00 H new ATOM 256 N ASN A 21 1.812 -3.783 2.313 1.00 0.00 N ATOM 257 CA ASN A 21 3.109 -3.592 1.674 1.00 0.00 C ATOM 258 C ASN A 21 3.785 -4.933 1.403 1.00 0.00 C ATOM 259 O ASN A 21 3.572 -5.905 2.128 1.00 0.00 O ATOM 260 CB ASN A 21 4.011 -2.722 2.552 1.00 0.00 C ATOM 261 CG ASN A 21 4.013 -3.169 4.001 1.00 0.00 C ATOM 262 OD1 ASN A 21 3.499 -4.238 4.333 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.592 -2.351 4.872 1.00 0.00 N ATOM 0 H ASN A 21 1.854 -3.900 3.325 1.00 0.00 H new ATOM 0 HA ASN A 21 2.946 -3.088 0.721 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.029 -2.752 2.164 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.679 -1.686 2.495 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.624 -2.599 5.861 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.005 -1.475 4.552 1.00 0.00 H new ATOM 270 N PHE A 22 4.601 -4.978 0.355 1.00 0.00 N ATOM 271 CA PHE A 22 5.308 -6.199 -0.012 1.00 0.00 C ATOM 272 C PHE A 22 6.696 -5.881 -0.558 1.00 0.00 C ATOM 273 O PHE A 22 6.859 -4.985 -1.386 1.00 0.00 O ATOM 274 CB PHE A 22 4.506 -6.985 -1.052 1.00 0.00 C ATOM 275 CG PHE A 22 3.164 -7.441 -0.555 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.082 -6.576 -0.549 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.985 -8.735 -0.092 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.845 -6.993 -0.093 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.751 -9.158 0.365 1.00 0.00 C ATOM 280 CZ PHE A 22 0.680 -8.285 0.366 1.00 0.00 C ATOM 0 H PHE A 22 4.789 -4.183 -0.255 1.00 0.00 H new ATOM 0 HA PHE A 22 5.421 -6.807 0.885 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.365 -6.363 -1.936 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.084 -7.855 -1.363 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.206 -5.564 -0.905 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.819 -9.421 -0.088 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.009 -6.309 -0.096 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.624 -10.170 0.721 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.284 -8.612 0.725 1.00 0.00 H new ATOM 290 N SER A 23 7.695 -6.621 -0.088 1.00 0.00 N ATOM 291 CA SER A 23 9.071 -6.415 -0.525 1.00 0.00 C ATOM 292 C SER A 23 9.226 -6.749 -2.005 1.00 0.00 C ATOM 293 O SER A 23 9.788 -5.969 -2.773 1.00 0.00 O ATOM 294 CB SER A 23 10.026 -7.274 0.306 1.00 0.00 C ATOM 295 OG SER A 23 11.304 -6.669 0.400 1.00 0.00 O ATOM 0 H SER A 23 7.577 -7.369 0.596 1.00 0.00 H new ATOM 0 HA SER A 23 9.319 -5.364 -0.379 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.614 -7.419 1.305 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.120 -8.261 -0.147 1.00 0.00 H new ATOM 0 HG SER A 23 11.896 -7.236 0.937 1.00 0.00 H new ATOM 301 N TRP A 24 8.724 -7.915 -2.398 1.00 0.00 N ATOM 302 CA TRP A 24 8.807 -8.353 -3.786 1.00 0.00 C ATOM 303 C TRP A 24 7.769 -7.639 -4.645 1.00 0.00 C ATOM 304 O TRP A 24 7.011 -6.804 -4.153 1.00 0.00 O ATOM 305 CB TRP A 24 8.608 -9.867 -3.877 1.00 0.00 C ATOM 306 CG TRP A 24 9.170 -10.612 -2.704 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.626 -10.704 -1.455 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.386 -11.366 -2.671 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.431 -11.470 -0.647 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.517 -11.889 -1.369 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.377 -11.653 -3.614 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.598 -12.680 -0.990 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.449 -12.438 -3.236 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.553 -12.945 -1.934 1.00 0.00 C ATOM 0 H TRP A 24 8.256 -8.573 -1.775 1.00 0.00 H new ATOM 0 HA TRP A 24 9.798 -8.100 -4.162 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.542 -10.082 -3.958 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.077 -10.234 -4.790 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.699 -10.243 -1.147 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.249 -11.691 0.332 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.306 -11.268 -4.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.680 -13.071 0.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.221 -12.665 -3.957 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.403 -13.557 -1.670 1.00 0.00 H new ATOM 325 N SER A 25 7.739 -7.975 -5.931 1.00 0.00 N ATOM 326 CA SER A 25 6.796 -7.362 -6.859 1.00 0.00 C ATOM 327 C SER A 25 5.577 -8.256 -7.064 1.00 0.00 C ATOM 328 O SER A 25 4.444 -7.850 -6.802 1.00 0.00 O ATOM 329 CB SER A 25 7.474 -7.090 -8.204 1.00 0.00 C ATOM 330 OG SER A 25 8.728 -6.455 -8.023 1.00 0.00 O ATOM 0 H SER A 25 8.357 -8.668 -6.354 1.00 0.00 H new ATOM 0 HA SER A 25 6.465 -6.417 -6.429 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.612 -8.028 -8.742 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.830 -6.462 -8.819 1.00 0.00 H new ATOM 0 HG SER A 25 8.602 -5.618 -7.530 1.00 0.00 H new ATOM 336 N CYS A 26 5.818 -9.475 -7.533 1.00 0.00 N ATOM 337 CA CYS A 26 4.740 -10.429 -7.774 1.00 0.00 C ATOM 338 C CYS A 26 4.014 -10.768 -6.477 1.00 0.00 C ATOM 339 O CYS A 26 2.784 -10.794 -6.430 1.00 0.00 O ATOM 340 CB CYS A 26 5.293 -11.704 -8.412 1.00 0.00 C ATOM 341 SG CYS A 26 6.554 -12.539 -7.422 1.00 0.00 S ATOM 0 H CYS A 26 6.750 -9.827 -7.754 1.00 0.00 H new ATOM 0 HA CYS A 26 4.027 -9.969 -8.458 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.469 -12.395 -8.589 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.716 -11.456 -9.385 1.00 0.00 H new ATOM 0 HG CYS A 26 6.958 -13.607 -8.044 1.00 0.00 H new ATOM 347 N SER A 27 4.784 -11.029 -5.425 1.00 0.00 N ATOM 348 CA SER A 27 4.214 -11.373 -4.127 1.00 0.00 C ATOM 349 C SER A 27 2.919 -10.605 -3.882 1.00 0.00 C ATOM 350 O SER A 27 1.904 -11.184 -3.493 1.00 0.00 O ATOM 351 CB SER A 27 5.217 -11.074 -3.011 1.00 0.00 C ATOM 352 OG SER A 27 6.310 -11.976 -3.053 1.00 0.00 O ATOM 0 H SER A 27 5.804 -11.009 -5.446 1.00 0.00 H new ATOM 0 HA SER A 27 3.989 -12.439 -4.127 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.581 -10.051 -3.109 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.721 -11.144 -2.043 1.00 0.00 H new ATOM 0 HG SER A 27 7.089 -11.566 -2.623 1.00 0.00 H new ATOM 358 N LEU A 28 2.962 -9.297 -4.112 1.00 0.00 N ATOM 359 CA LEU A 28 1.793 -8.447 -3.916 1.00 0.00 C ATOM 360 C LEU A 28 0.586 -8.999 -4.670 1.00 0.00 C ATOM 361 O LEU A 28 -0.493 -9.162 -4.100 1.00 0.00 O ATOM 362 CB LEU A 28 2.091 -7.021 -4.382 1.00 0.00 C ATOM 363 CG LEU A 28 0.876 -6.115 -4.590 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.072 -5.997 -3.305 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.313 -4.741 -5.077 1.00 0.00 C ATOM 0 H LEU A 28 3.794 -8.802 -4.434 1.00 0.00 H new ATOM 0 HA LEU A 28 1.558 -8.433 -2.852 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.749 -6.551 -3.651 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.644 -7.075 -5.320 1.00 0.00 H new ATOM 0 HG LEU A 28 0.239 -6.563 -5.353 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.788 -5.349 -3.472 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.272 -6.985 -2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.699 -5.573 -2.521 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.436 -4.110 -5.220 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.972 -4.285 -4.338 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.845 -4.842 -6.023 1.00 0.00 H new ATOM 377 N PHE A 29 0.778 -9.286 -5.953 1.00 0.00 N ATOM 378 CA PHE A 29 -0.294 -9.821 -6.784 1.00 0.00 C ATOM 379 C PHE A 29 -1.015 -10.963 -6.074 1.00 0.00 C ATOM 380 O PHE A 29 -2.245 -11.009 -6.038 1.00 0.00 O ATOM 381 CB PHE A 29 0.265 -10.310 -8.122 1.00 0.00 C ATOM 382 CG PHE A 29 -0.761 -10.364 -9.217 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.329 -9.201 -9.711 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.160 -11.579 -9.752 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.273 -9.247 -10.719 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.104 -11.631 -10.760 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.662 -10.464 -11.244 1.00 0.00 C ATOM 0 H PHE A 29 1.665 -9.157 -6.440 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.011 -9.021 -6.968 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.078 -9.652 -8.429 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.693 -11.303 -7.987 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.030 -8.247 -9.303 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.728 -12.495 -9.377 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.706 -8.332 -11.096 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.405 -12.584 -11.169 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.401 -10.503 -12.031 1.00 0.00 H new ATOM 397 N LYS A 30 -0.241 -11.884 -5.511 1.00 0.00 N ATOM 398 CA LYS A 30 -0.804 -13.026 -4.800 1.00 0.00 C ATOM 399 C LYS A 30 -1.779 -12.569 -3.720 1.00 0.00 C ATOM 400 O LYS A 30 -2.726 -13.281 -3.384 1.00 0.00 O ATOM 401 CB LYS A 30 0.314 -13.863 -4.172 1.00 0.00 C ATOM 402 CG LYS A 30 -0.063 -15.319 -3.958 1.00 0.00 C ATOM 403 CD LYS A 30 1.063 -16.095 -3.296 1.00 0.00 C ATOM 404 CE LYS A 30 2.146 -16.467 -4.297 1.00 0.00 C ATOM 405 NZ LYS A 30 2.900 -17.679 -3.874 1.00 0.00 N ATOM 0 H LYS A 30 0.779 -11.862 -5.533 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.348 -13.638 -5.520 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.195 -13.815 -4.811 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.591 -13.423 -3.214 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.959 -15.377 -3.339 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.307 -15.777 -4.916 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.497 -15.497 -2.495 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.663 -17.000 -2.838 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.693 -16.643 -5.273 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.837 -15.632 -4.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.629 -17.899 -4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.353 -17.503 -2.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.246 -18.483 -3.789 1.00 0.00 H new ATOM 419 N HIS A 31 -1.542 -11.377 -3.182 1.00 0.00 N ATOM 420 CA HIS A 31 -2.402 -10.824 -2.141 1.00 0.00 C ATOM 421 C HIS A 31 -3.536 -10.005 -2.751 1.00 0.00 C ATOM 422 O HIS A 31 -4.675 -10.061 -2.287 1.00 0.00 O ATOM 423 CB HIS A 31 -1.586 -9.954 -1.185 1.00 0.00 C ATOM 424 CG HIS A 31 -2.427 -9.144 -0.246 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.573 -9.454 1.089 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.166 -8.030 -0.457 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.369 -8.566 1.660 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.742 -7.691 0.743 1.00 0.00 N ATOM 0 H HIS A 31 -0.763 -10.776 -3.449 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.836 -11.654 -1.584 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.920 -10.593 -0.604 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.956 -9.282 -1.767 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.281 -7.505 -1.394 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.664 -8.557 2.699 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.358 -6.893 0.901 1.00 0.00 H new ATOM 436 N LEU A 32 -3.216 -9.245 -3.792 1.00 0.00 N ATOM 437 CA LEU A 32 -4.207 -8.414 -4.466 1.00 0.00 C ATOM 438 C LEU A 32 -5.461 -9.219 -4.794 1.00 0.00 C ATOM 439 O LEU A 32 -6.581 -8.729 -4.646 1.00 0.00 O ATOM 440 CB LEU A 32 -3.619 -7.821 -5.748 1.00 0.00 C ATOM 441 CG LEU A 32 -2.925 -6.466 -5.603 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.190 -6.104 -6.885 1.00 0.00 C ATOM 443 CD2 LEU A 32 -3.933 -5.386 -5.241 1.00 0.00 C ATOM 0 H LEU A 32 -2.278 -9.187 -4.188 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.483 -7.604 -3.792 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.902 -8.532 -6.158 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.421 -7.720 -6.479 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.195 -6.537 -4.797 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.702 -5.137 -6.764 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.440 -6.864 -7.101 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.901 -6.051 -7.709 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.421 -4.429 -5.142 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.687 -5.315 -6.025 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.414 -5.639 -4.296 1.00 0.00 H new ATOM 455 N ARG A 33 -5.264 -10.456 -5.236 1.00 0.00 N ATOM 456 CA ARG A 33 -6.379 -11.330 -5.583 1.00 0.00 C ATOM 457 C ARG A 33 -7.427 -11.341 -4.474 1.00 0.00 C ATOM 458 O ARG A 33 -8.628 -11.385 -4.741 1.00 0.00 O ATOM 459 CB ARG A 33 -5.879 -12.752 -5.842 1.00 0.00 C ATOM 460 CG ARG A 33 -5.163 -13.371 -4.653 1.00 0.00 C ATOM 461 CD ARG A 33 -6.126 -14.134 -3.757 1.00 0.00 C ATOM 462 NE ARG A 33 -5.524 -14.479 -2.473 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.089 -15.296 -1.591 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.265 -15.849 -1.854 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.479 -15.561 -0.443 1.00 0.00 N ATOM 0 H ARG A 33 -4.343 -10.876 -5.363 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.841 -10.944 -6.492 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.726 -13.382 -6.114 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.203 -12.740 -6.697 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.383 -14.045 -5.007 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.670 -12.588 -4.076 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.018 -13.531 -3.588 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.447 -15.045 -4.263 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.619 -14.070 -2.240 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.738 -15.647 -2.735 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.697 -16.476 -1.175 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.575 -15.137 -0.236 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.915 -16.189 0.233 1.00 0.00 H new ATOM 479 N SER A 34 -6.963 -11.301 -3.229 1.00 0.00 N ATOM 480 CA SER A 34 -7.860 -11.312 -2.079 1.00 0.00 C ATOM 481 C SER A 34 -9.026 -10.351 -2.291 1.00 0.00 C ATOM 482 O SER A 34 -10.082 -10.492 -1.672 1.00 0.00 O ATOM 483 CB SER A 34 -7.097 -10.934 -0.808 1.00 0.00 C ATOM 484 OG SER A 34 -6.782 -9.552 -0.794 1.00 0.00 O ATOM 0 H SER A 34 -5.972 -11.261 -2.991 1.00 0.00 H new ATOM 0 HA SER A 34 -8.259 -12.321 -1.969 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.697 -11.182 0.067 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.180 -11.520 -0.743 1.00 0.00 H new ATOM 0 HG SER A 34 -6.065 -9.373 -1.438 1.00 0.00 H new ATOM 490 N HIS A 35 -8.827 -9.374 -3.170 1.00 0.00 N ATOM 491 CA HIS A 35 -9.862 -8.389 -3.465 1.00 0.00 C ATOM 492 C HIS A 35 -10.593 -8.739 -4.757 1.00 0.00 C ATOM 493 O HIS A 35 -11.770 -8.419 -4.921 1.00 0.00 O ATOM 494 CB HIS A 35 -9.250 -6.992 -3.574 1.00 0.00 C ATOM 495 CG HIS A 35 -8.457 -6.589 -2.368 1.00 0.00 C ATOM 496 ND1 HIS A 35 -9.000 -5.891 -1.310 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.156 -6.792 -2.056 1.00 0.00 C ATOM 498 CE1 HIS A 35 -8.066 -5.680 -0.400 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.938 -6.217 -0.828 1.00 0.00 N ATOM 0 H HIS A 35 -7.959 -9.243 -3.690 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.582 -8.399 -2.647 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.605 -6.954 -4.452 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.048 -6.266 -3.733 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.425 -7.310 -2.660 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.202 -5.157 0.535 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.049 -6.206 -0.328 1.00 0.00 H new ATOM 507 N GLU A 36 -9.887 -9.397 -5.671 1.00 0.00 N ATOM 508 CA GLU A 36 -10.469 -9.789 -6.949 1.00 0.00 C ATOM 509 C GLU A 36 -11.534 -10.864 -6.755 1.00 0.00 C ATOM 510 O GLU A 36 -12.503 -10.937 -7.511 1.00 0.00 O ATOM 511 CB GLU A 36 -9.381 -10.299 -7.896 1.00 0.00 C ATOM 512 CG GLU A 36 -9.150 -11.798 -7.807 1.00 0.00 C ATOM 513 CD GLU A 36 -8.197 -12.305 -8.871 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.461 -11.479 -9.451 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.186 -13.528 -9.125 1.00 0.00 O ATOM 0 H GLU A 36 -8.912 -9.670 -5.550 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.940 -8.910 -7.389 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.653 -10.042 -8.920 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.447 -9.782 -7.675 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.753 -12.043 -6.822 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.105 -12.315 -7.903 1.00 0.00 H new