USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=11 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 147:sc= 0.718 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.952 USER MOD Set 1.3: A 31 HIS :FLIP no HD1:sc= -1.1 F(o=-5.8,f=-4.1) USER MOD Set 1.4: A 34 SER OG : rot -87:sc= 1.21 USER MOD Set 1.5: A 35 HIS : no HE2:sc= -3.99! C(o=-4.1!,f=-5.1!) USER MOD Single : A 14 GLN : amide:sc= -0.0151 K(o=-0.015,f=-0.99) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -139:sc= -0.237 (180deg=-3.08!) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.269 F(o=-1.1,f=-0.27) USER MOD Single : A 23 SER OG : rot 69:sc= -0.351 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0123 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 147:sc= 0.777 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.804 -1.022 -1.190 1.00 0.00 N ATOM 125 CA PRO A 12 8.869 -0.936 -2.652 1.00 0.00 C ATOM 126 C PRO A 12 7.488 -0.984 -3.297 1.00 0.00 C ATOM 127 O PRO A 12 7.147 -0.136 -4.123 1.00 0.00 O ATOM 128 CB PRO A 12 9.685 -2.169 -3.044 1.00 0.00 C ATOM 129 CG PRO A 12 9.475 -3.134 -1.929 1.00 0.00 C ATOM 130 CD PRO A 12 9.328 -2.302 -0.685 1.00 0.00 C ATOM 0 HA PRO A 12 9.306 0.005 -2.986 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.346 -2.582 -3.994 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.741 -1.924 -3.162 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.586 -3.741 -2.100 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.318 -3.820 -1.843 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.644 -2.763 0.028 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.282 -2.172 -0.174 1.00 0.00 H new ATOM 138 N PHE A 13 6.696 -1.980 -2.915 1.00 0.00 N ATOM 139 CA PHE A 13 5.351 -2.139 -3.457 1.00 0.00 C ATOM 140 C PHE A 13 4.302 -2.000 -2.358 1.00 0.00 C ATOM 141 O PHE A 13 4.579 -2.252 -1.186 1.00 0.00 O ATOM 142 CB PHE A 13 5.212 -3.501 -4.141 1.00 0.00 C ATOM 143 CG PHE A 13 6.253 -3.752 -5.193 1.00 0.00 C ATOM 144 CD1 PHE A 13 7.517 -4.201 -4.843 1.00 0.00 C ATOM 145 CD2 PHE A 13 5.969 -3.540 -6.533 1.00 0.00 C ATOM 146 CE1 PHE A 13 8.477 -4.434 -5.810 1.00 0.00 C ATOM 147 CE2 PHE A 13 6.925 -3.772 -7.503 1.00 0.00 C ATOM 148 CZ PHE A 13 8.181 -4.218 -7.141 1.00 0.00 C ATOM 0 H PHE A 13 6.962 -2.689 -2.232 1.00 0.00 H new ATOM 0 HA PHE A 13 5.187 -1.352 -4.193 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.273 -4.285 -3.387 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.224 -3.571 -4.595 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.754 -4.371 -3.803 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.989 -3.189 -6.822 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.458 -4.785 -5.524 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.690 -3.605 -8.544 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.930 -4.397 -7.898 1.00 0.00 H new ATOM 158 N GLN A 14 3.097 -1.595 -2.746 1.00 0.00 N ATOM 159 CA GLN A 14 2.007 -1.420 -1.794 1.00 0.00 C ATOM 160 C GLN A 14 0.676 -1.844 -2.407 1.00 0.00 C ATOM 161 O GLN A 14 0.501 -1.806 -3.626 1.00 0.00 O ATOM 162 CB GLN A 14 1.930 0.037 -1.337 1.00 0.00 C ATOM 163 CG GLN A 14 0.877 0.285 -0.268 1.00 0.00 C ATOM 164 CD GLN A 14 1.121 1.565 0.506 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.977 2.371 0.140 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.367 1.760 1.582 1.00 0.00 N ATOM 0 H GLN A 14 2.851 -1.382 -3.713 1.00 0.00 H new ATOM 0 HA GLN A 14 2.207 -2.054 -0.930 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.904 0.341 -0.953 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.716 0.669 -2.199 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.107 0.330 -0.736 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.863 -0.557 0.424 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.331 1.065 1.849 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.486 2.605 2.142 1.00 0.00 H new ATOM 175 N CYS A 15 -0.260 -2.248 -1.555 1.00 0.00 N ATOM 176 CA CYS A 15 -1.576 -2.680 -2.012 1.00 0.00 C ATOM 177 C CYS A 15 -2.542 -1.501 -2.081 1.00 0.00 C ATOM 178 O CYS A 15 -2.908 -0.923 -1.058 1.00 0.00 O ATOM 179 CB CYS A 15 -2.134 -3.757 -1.079 1.00 0.00 C ATOM 180 SG CYS A 15 -3.273 -4.925 -1.889 1.00 0.00 S ATOM 0 H CYS A 15 -0.132 -2.285 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.467 -3.097 -3.013 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.303 -4.316 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.654 -3.273 -0.253 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.145 -6.101 -1.349 1.00 0.00 H new ATOM 185 N LYS A 16 -2.951 -1.150 -3.296 1.00 0.00 N ATOM 186 CA LYS A 16 -3.876 -0.042 -3.501 1.00 0.00 C ATOM 187 C LYS A 16 -5.280 -0.411 -3.034 1.00 0.00 C ATOM 188 O LYS A 16 -6.210 0.386 -3.148 1.00 0.00 O ATOM 189 CB LYS A 16 -3.906 0.356 -4.979 1.00 0.00 C ATOM 190 CG LYS A 16 -2.536 0.674 -5.552 1.00 0.00 C ATOM 191 CD LYS A 16 -1.958 1.941 -4.946 1.00 0.00 C ATOM 192 CE LYS A 16 -2.430 3.181 -5.690 1.00 0.00 C ATOM 193 NZ LYS A 16 -2.000 4.434 -5.010 1.00 0.00 N ATOM 0 H LYS A 16 -2.656 -1.617 -4.153 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.527 0.804 -2.909 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.352 -0.454 -5.556 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.552 1.226 -5.099 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.860 -0.161 -5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.611 0.788 -6.633 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.251 2.011 -3.898 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.869 1.893 -4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.037 3.166 -6.706 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.517 3.165 -5.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.341 5.256 -5.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.396 4.461 -4.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.962 4.462 -4.957 1.00 0.00 H new ATOM 207 N GLU A 17 -5.424 -1.622 -2.507 1.00 0.00 N ATOM 208 CA GLU A 17 -6.715 -2.095 -2.021 1.00 0.00 C ATOM 209 C GLU A 17 -6.849 -1.866 -0.519 1.00 0.00 C ATOM 210 O GLU A 17 -7.857 -1.341 -0.046 1.00 0.00 O ATOM 211 CB GLU A 17 -6.892 -3.581 -2.340 1.00 0.00 C ATOM 212 CG GLU A 17 -6.446 -3.960 -3.742 1.00 0.00 C ATOM 213 CD GLU A 17 -7.191 -3.195 -4.819 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.352 -2.807 -4.573 1.00 0.00 O ATOM 215 OE2 GLU A 17 -6.613 -2.985 -5.906 1.00 0.00 O ATOM 0 H GLU A 17 -4.663 -2.294 -2.405 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.495 -1.527 -2.528 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.327 -4.169 -1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.942 -3.848 -2.217 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.377 -3.772 -3.842 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.597 -5.029 -3.891 1.00 0.00 H new ATOM 222 N CYS A 18 -5.824 -2.265 0.228 1.00 0.00 N ATOM 223 CA CYS A 18 -5.826 -2.106 1.677 1.00 0.00 C ATOM 224 C CYS A 18 -4.594 -1.333 2.140 1.00 0.00 C ATOM 225 O CYS A 18 -4.588 -0.744 3.220 1.00 0.00 O ATOM 226 CB CYS A 18 -5.870 -3.473 2.361 1.00 0.00 C ATOM 227 SG CYS A 18 -4.495 -4.578 1.906 1.00 0.00 S ATOM 0 H CYS A 18 -4.982 -2.701 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.715 -1.540 1.955 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.862 -3.327 3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.812 -3.962 2.112 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.619 -5.708 2.537 1.00 0.00 H new ATOM 232 N GLY A 19 -3.552 -1.340 1.314 1.00 0.00 N ATOM 233 CA GLY A 19 -2.330 -0.637 1.656 1.00 0.00 C ATOM 234 C GLY A 19 -1.220 -1.577 2.082 1.00 0.00 C ATOM 235 O GLY A 19 -0.159 -1.136 2.524 1.00 0.00 O ATOM 0 H GLY A 19 -3.533 -1.820 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.998 -0.053 0.797 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.534 0.068 2.462 1.00 0.00 H new ATOM 239 N MET A 20 -1.464 -2.877 1.950 1.00 0.00 N ATOM 240 CA MET A 20 -0.476 -3.882 2.325 1.00 0.00 C ATOM 241 C MET A 20 0.810 -3.705 1.525 1.00 0.00 C ATOM 242 O MET A 20 0.778 -3.570 0.302 1.00 0.00 O ATOM 243 CB MET A 20 -1.038 -5.288 2.105 1.00 0.00 C ATOM 244 CG MET A 20 -1.774 -5.844 3.313 1.00 0.00 C ATOM 245 SD MET A 20 -0.663 -6.588 4.522 1.00 0.00 S ATOM 246 CE MET A 20 -0.124 -8.047 3.633 1.00 0.00 C ATOM 0 H MET A 20 -2.337 -3.259 1.586 1.00 0.00 H new ATOM 0 HA MET A 20 -0.246 -3.752 3.382 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.717 -5.270 1.253 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.220 -5.961 1.847 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.339 -5.043 3.789 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.496 -6.590 2.982 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.088 -8.896 4.315 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.824 -8.260 2.825 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.869 -7.874 3.217 1.00 0.00 H new ATOM 256 N ASN A 21 1.941 -3.706 2.223 1.00 0.00 N ATOM 257 CA ASN A 21 3.239 -3.544 1.577 1.00 0.00 C ATOM 258 C ASN A 21 3.908 -4.897 1.355 1.00 0.00 C ATOM 259 O ASN A 21 3.778 -5.808 2.173 1.00 0.00 O ATOM 260 CB ASN A 21 4.145 -2.647 2.422 1.00 0.00 C ATOM 261 CG ASN A 21 4.583 -3.317 3.710 1.00 0.00 C ATOM 262 OD1 ASN A 21 5.575 -4.195 3.612 1.00 0.00 O flip ATOM 263 ND2 ASN A 21 4.037 -3.047 4.780 1.00 0.00 N flip ATOM 0 H ASN A 21 1.985 -3.817 3.236 1.00 0.00 H new ATOM 0 HA ASN A 21 3.078 -3.074 0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.025 -2.373 1.840 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.618 -1.722 2.658 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.278 -2.366 4.808 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.343 -3.505 5.639 1.00 0.00 H new ATOM 270 N PHE A 22 4.626 -5.021 0.243 1.00 0.00 N ATOM 271 CA PHE A 22 5.316 -6.263 -0.087 1.00 0.00 C ATOM 272 C PHE A 22 6.707 -5.980 -0.644 1.00 0.00 C ATOM 273 O PHE A 22 6.889 -5.077 -1.462 1.00 0.00 O ATOM 274 CB PHE A 22 4.502 -7.069 -1.101 1.00 0.00 C ATOM 275 CG PHE A 22 3.157 -7.497 -0.586 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.094 -6.609 -0.567 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.957 -8.787 -0.121 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.855 -7.000 -0.094 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.720 -9.183 0.353 1.00 0.00 C ATOM 280 CZ PHE A 22 0.668 -8.288 0.367 1.00 0.00 C ATOM 0 H PHE A 22 4.745 -4.277 -0.444 1.00 0.00 H new ATOM 0 HA PHE A 22 5.422 -6.845 0.828 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.364 -6.471 -2.002 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.070 -7.953 -1.390 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.235 -5.600 -0.926 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.776 -9.491 -0.129 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.034 -6.298 -0.085 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.576 -10.191 0.712 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.299 -8.595 0.738 1.00 0.00 H new ATOM 290 N SER A 23 7.688 -6.757 -0.196 1.00 0.00 N ATOM 291 CA SER A 23 9.064 -6.588 -0.646 1.00 0.00 C ATOM 292 C SER A 23 9.209 -6.983 -2.113 1.00 0.00 C ATOM 293 O SER A 23 9.893 -6.310 -2.883 1.00 0.00 O ATOM 294 CB SER A 23 10.011 -7.426 0.215 1.00 0.00 C ATOM 295 OG SER A 23 9.706 -8.807 0.114 1.00 0.00 O ATOM 0 H SER A 23 7.555 -7.510 0.479 1.00 0.00 H new ATOM 0 HA SER A 23 9.327 -5.535 -0.544 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.041 -7.254 -0.099 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.938 -7.109 1.255 1.00 0.00 H new ATOM 0 HG SER A 23 9.922 -9.125 -0.787 1.00 0.00 H new ATOM 301 N TRP A 24 8.560 -8.079 -2.490 1.00 0.00 N ATOM 302 CA TRP A 24 8.615 -8.564 -3.864 1.00 0.00 C ATOM 303 C TRP A 24 7.511 -7.938 -4.708 1.00 0.00 C ATOM 304 O TRP A 24 6.515 -7.445 -4.177 1.00 0.00 O ATOM 305 CB TRP A 24 8.494 -10.089 -3.893 1.00 0.00 C ATOM 306 CG TRP A 24 9.047 -10.752 -2.668 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.434 -10.871 -1.454 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.324 -11.386 -2.539 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.254 -11.540 -0.577 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.419 -11.867 -1.219 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.396 -11.595 -3.411 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.543 -12.543 -0.752 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.512 -12.265 -2.946 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.578 -12.734 -1.627 1.00 0.00 C ATOM 0 H TRP A 24 7.990 -8.648 -1.864 1.00 0.00 H new ATOM 0 HA TRP A 24 9.577 -8.274 -4.287 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.444 -10.361 -4.002 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.015 -10.471 -4.771 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.450 -10.495 -1.218 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.031 -11.758 0.394 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.353 -11.239 -4.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.596 -12.904 0.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.347 -12.430 -3.610 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.463 -13.256 -1.294 1.00 0.00 H new ATOM 325 N SER A 25 7.692 -7.960 -6.024 1.00 0.00 N ATOM 326 CA SER A 25 6.712 -7.391 -6.941 1.00 0.00 C ATOM 327 C SER A 25 5.510 -8.318 -7.096 1.00 0.00 C ATOM 328 O SER A 25 4.369 -7.918 -6.861 1.00 0.00 O ATOM 329 CB SER A 25 7.349 -7.133 -8.308 1.00 0.00 C ATOM 330 OG SER A 25 8.036 -8.281 -8.775 1.00 0.00 O ATOM 0 H SER A 25 8.509 -8.366 -6.480 1.00 0.00 H new ATOM 0 HA SER A 25 6.369 -6.445 -6.523 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.578 -6.850 -9.025 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.042 -6.294 -8.238 1.00 0.00 H new ATOM 0 HG SER A 25 8.433 -8.091 -9.651 1.00 0.00 H new ATOM 336 N CYS A 26 5.774 -9.558 -7.492 1.00 0.00 N ATOM 337 CA CYS A 26 4.715 -10.544 -7.678 1.00 0.00 C ATOM 338 C CYS A 26 3.992 -10.821 -6.364 1.00 0.00 C ATOM 339 O CYS A 26 2.763 -10.848 -6.314 1.00 0.00 O ATOM 340 CB CYS A 26 5.293 -11.843 -8.241 1.00 0.00 C ATOM 341 SG CYS A 26 5.902 -11.707 -9.938 1.00 0.00 S ATOM 0 H CYS A 26 6.712 -9.905 -7.691 1.00 0.00 H new ATOM 0 HA CYS A 26 3.995 -10.138 -8.388 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.110 -12.173 -7.599 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.525 -12.616 -8.203 1.00 0.00 H new ATOM 0 HG CYS A 26 6.373 -12.856 -10.323 1.00 0.00 H new ATOM 347 N SER A 27 4.764 -11.027 -5.302 1.00 0.00 N ATOM 348 CA SER A 27 4.198 -11.308 -3.988 1.00 0.00 C ATOM 349 C SER A 27 2.896 -10.539 -3.783 1.00 0.00 C ATOM 350 O SER A 27 1.879 -11.112 -3.390 1.00 0.00 O ATOM 351 CB SER A 27 5.198 -10.942 -2.890 1.00 0.00 C ATOM 352 OG SER A 27 6.202 -11.935 -2.763 1.00 0.00 O ATOM 0 H SER A 27 5.783 -11.005 -5.326 1.00 0.00 H new ATOM 0 HA SER A 27 3.983 -12.375 -3.932 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.659 -9.981 -3.119 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.675 -10.826 -1.941 1.00 0.00 H new ATOM 0 HG SER A 27 7.047 -11.514 -2.500 1.00 0.00 H new ATOM 358 N LEU A 28 2.935 -9.239 -4.051 1.00 0.00 N ATOM 359 CA LEU A 28 1.759 -8.390 -3.896 1.00 0.00 C ATOM 360 C LEU A 28 0.576 -8.951 -4.677 1.00 0.00 C ATOM 361 O LEU A 28 -0.511 -9.139 -4.129 1.00 0.00 O ATOM 362 CB LEU A 28 2.067 -6.967 -4.367 1.00 0.00 C ATOM 363 CG LEU A 28 0.858 -6.062 -4.603 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.008 -5.968 -3.345 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.307 -4.678 -5.049 1.00 0.00 C ATOM 0 H LEU A 28 3.768 -8.749 -4.377 1.00 0.00 H new ATOM 0 HA LEU A 28 1.495 -8.367 -2.839 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.712 -6.493 -3.627 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.637 -7.028 -5.294 1.00 0.00 H new ATOM 0 HG LEU A 28 0.251 -6.499 -5.396 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.848 -5.320 -3.532 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.343 -6.962 -3.068 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.605 -5.555 -2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.433 -4.047 -5.212 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.936 -4.234 -4.278 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.873 -4.761 -5.977 1.00 0.00 H new ATOM 377 N PHE A 29 0.794 -9.220 -5.960 1.00 0.00 N ATOM 378 CA PHE A 29 -0.254 -9.761 -6.817 1.00 0.00 C ATOM 379 C PHE A 29 -0.971 -10.921 -6.133 1.00 0.00 C ATOM 380 O PHE A 29 -2.201 -10.987 -6.121 1.00 0.00 O ATOM 381 CB PHE A 29 0.336 -10.227 -8.150 1.00 0.00 C ATOM 382 CG PHE A 29 -0.673 -10.303 -9.259 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.578 -11.351 -9.319 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.719 -9.328 -10.241 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.508 -11.425 -10.339 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.646 -9.396 -11.264 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.543 -10.445 -11.312 1.00 0.00 C ATOM 0 H PHE A 29 1.688 -9.072 -6.429 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.978 -8.969 -7.006 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.135 -9.545 -8.443 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.789 -11.209 -8.014 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.556 -12.119 -8.560 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.022 -8.504 -10.207 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.206 -12.248 -10.375 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.669 -8.630 -12.025 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.270 -10.499 -12.109 1.00 0.00 H new ATOM 397 N LYS A 30 -0.194 -11.836 -5.563 1.00 0.00 N ATOM 398 CA LYS A 30 -0.751 -12.994 -4.876 1.00 0.00 C ATOM 399 C LYS A 30 -1.741 -12.563 -3.798 1.00 0.00 C ATOM 400 O LYS A 30 -2.678 -13.293 -3.473 1.00 0.00 O ATOM 401 CB LYS A 30 0.368 -13.829 -4.250 1.00 0.00 C ATOM 402 CG LYS A 30 0.028 -15.304 -4.123 1.00 0.00 C ATOM 403 CD LYS A 30 1.241 -16.123 -3.714 1.00 0.00 C ATOM 404 CE LYS A 30 2.238 -16.250 -4.856 1.00 0.00 C ATOM 405 NZ LYS A 30 3.331 -17.210 -4.534 1.00 0.00 N ATOM 0 H LYS A 30 0.825 -11.797 -5.564 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.281 -13.600 -5.611 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.270 -13.723 -4.853 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.597 -13.431 -3.261 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.765 -15.433 -3.386 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.357 -15.673 -5.074 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.725 -15.655 -2.857 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.921 -17.116 -3.397 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.719 -16.579 -5.756 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.666 -15.272 -5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.989 -17.268 -5.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.843 -16.883 -3.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.925 -18.150 -4.350 1.00 0.00 H new ATOM 419 N HIS A 31 -1.529 -11.371 -3.249 1.00 0.00 N ATOM 420 CA HIS A 31 -2.405 -10.842 -2.209 1.00 0.00 C ATOM 421 C HIS A 31 -3.548 -10.037 -2.820 1.00 0.00 C ATOM 422 O HIS A 31 -4.690 -10.117 -2.365 1.00 0.00 O ATOM 423 CB HIS A 31 -1.609 -9.966 -1.240 1.00 0.00 C ATOM 424 CG HIS A 31 -2.470 -9.147 -0.329 1.00 0.00 C ATOM 425 ND1 HIS A 31 -3.187 -8.023 -0.562 1.00 0.00 N flip ATOM 426 CD2 HIS A 31 -2.667 -9.457 1.001 1.00 0.00 C flip ATOM 427 CE1 HIS A 31 -3.799 -7.678 0.619 1.00 0.00 C flip ATOM 428 NE2 HIS A 31 -3.469 -8.559 1.545 1.00 0.00 N flip ATOM 0 H HIS A 31 -0.759 -10.754 -3.507 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.829 -11.684 -1.662 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.959 -10.602 -0.638 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.963 -9.300 -1.812 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.234 -10.301 1.516 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.445 -6.825 0.766 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.780 -8.548 2.516 1.00 0.00 H new ATOM 436 N LEU A 32 -3.234 -9.261 -3.851 1.00 0.00 N ATOM 437 CA LEU A 32 -4.234 -8.441 -4.524 1.00 0.00 C ATOM 438 C LEU A 32 -5.484 -9.256 -4.842 1.00 0.00 C ATOM 439 O LEU A 32 -6.606 -8.772 -4.700 1.00 0.00 O ATOM 440 CB LEU A 32 -3.656 -7.850 -5.811 1.00 0.00 C ATOM 441 CG LEU A 32 -2.971 -6.490 -5.677 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.212 -6.146 -6.949 1.00 0.00 C ATOM 443 CD2 LEU A 32 -3.991 -5.408 -5.353 1.00 0.00 C ATOM 0 H LEU A 32 -2.294 -9.183 -4.239 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.513 -7.630 -3.852 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.936 -8.558 -6.221 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.462 -7.758 -6.539 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.256 -6.545 -4.856 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.731 -5.175 -6.834 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.454 -6.906 -7.137 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.906 -6.110 -7.789 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.485 -4.447 -5.261 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.730 -5.354 -6.152 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.489 -5.647 -4.413 1.00 0.00 H new ATOM 455 N ARG A 33 -5.280 -10.498 -5.270 1.00 0.00 N ATOM 456 CA ARG A 33 -6.390 -11.382 -5.606 1.00 0.00 C ATOM 457 C ARG A 33 -7.421 -11.411 -4.482 1.00 0.00 C ATOM 458 O ARG A 33 -8.622 -11.516 -4.731 1.00 0.00 O ATOM 459 CB ARG A 33 -5.878 -12.797 -5.880 1.00 0.00 C ATOM 460 CG ARG A 33 -5.227 -13.454 -4.674 1.00 0.00 C ATOM 461 CD ARG A 33 -6.242 -14.223 -3.843 1.00 0.00 C ATOM 462 NE ARG A 33 -6.740 -15.404 -4.543 1.00 0.00 N ATOM 463 CZ ARG A 33 -7.319 -16.431 -3.931 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.471 -16.423 -2.614 1.00 0.00 N ATOM 465 NH2 ARG A 33 -7.746 -17.470 -4.637 1.00 0.00 N ATOM 0 H ARG A 33 -4.357 -10.914 -5.392 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.870 -10.996 -6.506 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.710 -13.416 -6.216 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.157 -12.761 -6.697 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.440 -14.131 -5.007 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.751 -12.692 -4.056 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.785 -14.526 -2.901 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.078 -13.569 -3.595 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.638 -15.442 -5.557 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.143 -15.627 -2.068 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.916 -17.213 -2.147 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.630 -17.480 -5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.190 -18.258 -4.166 1.00 0.00 H new ATOM 479 N SER A 34 -6.944 -11.318 -3.245 1.00 0.00 N ATOM 480 CA SER A 34 -7.824 -11.339 -2.083 1.00 0.00 C ATOM 481 C SER A 34 -8.976 -10.353 -2.256 1.00 0.00 C ATOM 482 O SER A 34 -10.001 -10.454 -1.581 1.00 0.00 O ATOM 483 CB SER A 34 -7.037 -11.002 -0.815 1.00 0.00 C ATOM 484 OG SER A 34 -6.589 -9.658 -0.834 1.00 0.00 O ATOM 0 H SER A 34 -5.953 -11.227 -3.022 1.00 0.00 H new ATOM 0 HA SER A 34 -8.238 -12.343 -1.990 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.665 -11.167 0.061 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.182 -11.672 -0.725 1.00 0.00 H new ATOM 0 HG SER A 34 -5.729 -9.606 -1.301 1.00 0.00 H new ATOM 490 N HIS A 35 -8.799 -9.400 -3.165 1.00 0.00 N ATOM 491 CA HIS A 35 -9.824 -8.396 -3.429 1.00 0.00 C ATOM 492 C HIS A 35 -10.589 -8.723 -4.708 1.00 0.00 C ATOM 493 O HIS A 35 -11.765 -8.387 -4.840 1.00 0.00 O ATOM 494 CB HIS A 35 -9.191 -7.009 -3.541 1.00 0.00 C ATOM 495 CG HIS A 35 -8.404 -6.610 -2.330 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.961 -5.950 -1.255 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.097 -6.783 -2.027 1.00 0.00 C ATOM 498 CE1 HIS A 35 -8.029 -5.733 -0.344 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.889 -6.229 -0.788 1.00 0.00 N ATOM 0 H HIS A 35 -7.956 -9.302 -3.731 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.526 -8.401 -2.595 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.537 -6.986 -4.413 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.976 -6.273 -3.713 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.939 -5.673 -1.176 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.355 -7.267 -2.645 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.175 -5.235 0.603 1.00 0.00 H new ATOM 507 N GLU A 36 -9.913 -9.380 -5.645 1.00 0.00 N ATOM 508 CA GLU A 36 -10.530 -9.750 -6.913 1.00 0.00 C ATOM 509 C GLU A 36 -11.576 -10.843 -6.710 1.00 0.00 C ATOM 510 O GLU A 36 -12.469 -11.023 -7.538 1.00 0.00 O ATOM 511 CB GLU A 36 -9.466 -10.226 -7.904 1.00 0.00 C ATOM 512 CG GLU A 36 -9.180 -11.716 -7.822 1.00 0.00 C ATOM 513 CD GLU A 36 -8.300 -12.204 -8.956 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.227 -11.604 -9.175 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.684 -13.186 -9.625 1.00 0.00 O ATOM 0 H GLU A 36 -8.939 -9.667 -5.550 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.025 -8.867 -7.318 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.789 -9.982 -8.916 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.542 -9.677 -7.723 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.696 -11.938 -6.871 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.122 -12.264 -7.836 1.00 0.00 H new