USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 295 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 32 HIS : no HE2:sc= -2.97! C(o=-3.5!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot -45:sc= -0.537 USER MOD Set 2.1: A 31 ASN : amide:sc= -15.8! C(o=-16!,f=-22!) USER MOD Set 2.2: A 36 THR OG1 : rot 180:sc= -0.573 USER MOD Set 3.1: A 28 TYR OH : rot 180:sc= 0.777 USER MOD Set 3.2: A 30 LYS NZ :NH3+ -137:sc= 0.961 (180deg=0) USER MOD Set 4.1: A 23 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -105:sc= -2.86! (180deg=-7.66!) USER MOD Single : A 21 LYS NZ :NH3+ -120:sc= 0.612 (180deg=-0.596) USER MOD Single : A 22 THR OG1 : rot -170:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.985 F(o=-1.7,f=-0.98) USER MOD Single : A 35 GLN : amide:sc= -0.397 K(o=-0.4,f=-2.4!) USER MOD Single : A 37 THR OG1 : rot -155:sc= 0.424 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0.42 K(o=0.42,f=-4.1!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N LEU A 13 6.098 3.241 -4.021 1.00 0.00 N ATOM 124 CA LEU A 13 5.591 1.839 -3.994 1.00 0.00 C ATOM 125 C LEU A 13 6.761 0.846 -3.994 1.00 0.00 C ATOM 126 O LEU A 13 7.671 0.967 -4.789 1.00 0.00 O ATOM 127 CB LEU A 13 4.735 1.672 -5.252 1.00 0.00 C ATOM 128 CG LEU A 13 3.283 1.434 -4.837 1.00 0.00 C ATOM 129 CD1 LEU A 13 3.192 0.174 -3.978 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.778 2.632 -4.031 1.00 0.00 C ATOM 0 HA LEU A 13 5.009 1.642 -3.094 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.807 2.562 -5.877 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.099 0.834 -5.847 1.00 0.00 H new ATOM 0 HG LEU A 13 2.671 1.309 -5.730 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.156 0.008 -3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.549 -0.683 -4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.807 0.296 -3.086 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.743 2.461 -3.736 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.394 2.757 -3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.837 3.533 -4.642 1.00 0.00 H new ATOM 142 N PRO A 14 6.704 -0.110 -3.094 1.00 0.00 N ATOM 143 CA PRO A 14 7.774 -1.120 -2.992 1.00 0.00 C ATOM 144 C PRO A 14 7.471 -2.319 -3.898 1.00 0.00 C ATOM 145 O PRO A 14 6.352 -2.521 -4.323 1.00 0.00 O ATOM 146 CB PRO A 14 7.729 -1.519 -1.521 1.00 0.00 C ATOM 147 CG PRO A 14 6.331 -1.212 -1.054 1.00 0.00 C ATOM 148 CD PRO A 14 5.659 -0.347 -2.093 1.00 0.00 C ATOM 0 HA PRO A 14 8.751 -0.752 -3.304 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.959 -2.577 -1.396 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.466 -0.962 -0.942 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.769 -2.135 -0.908 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.357 -0.699 -0.093 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.795 -0.848 -2.530 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.301 0.588 -1.662 1.00 0.00 H new ATOM 156 N ALA A 15 8.463 -3.117 -4.195 1.00 0.00 N ATOM 157 CA ALA A 15 8.232 -4.302 -5.072 1.00 0.00 C ATOM 158 C ALA A 15 7.371 -5.336 -4.342 1.00 0.00 C ATOM 159 O ALA A 15 7.426 -5.462 -3.135 1.00 0.00 O ATOM 160 CB ALA A 15 9.625 -4.865 -5.351 1.00 0.00 C ATOM 0 H ALA A 15 9.422 -2.999 -3.868 1.00 0.00 H new ATOM 0 HA ALA A 15 7.707 -4.042 -5.991 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.541 -5.742 -5.992 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.230 -4.108 -5.849 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.099 -5.147 -4.411 1.00 0.00 H new ATOM 166 N GLY A 16 6.569 -6.073 -5.062 1.00 0.00 N ATOM 167 CA GLY A 16 5.705 -7.088 -4.408 1.00 0.00 C ATOM 168 C GLY A 16 4.691 -6.375 -3.523 1.00 0.00 C ATOM 169 O GLY A 16 4.231 -6.905 -2.532 1.00 0.00 O ATOM 0 H GLY A 16 6.477 -6.013 -6.076 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.193 -7.688 -5.160 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.310 -7.771 -3.813 1.00 0.00 H new ATOM 173 N TRP A 17 4.343 -5.174 -3.876 1.00 0.00 N ATOM 174 CA TRP A 17 3.361 -4.419 -3.060 1.00 0.00 C ATOM 175 C TRP A 17 2.445 -3.605 -3.970 1.00 0.00 C ATOM 176 O TRP A 17 2.475 -2.393 -3.981 1.00 0.00 O ATOM 177 CB TRP A 17 4.205 -3.507 -2.186 1.00 0.00 C ATOM 178 CG TRP A 17 4.476 -4.182 -0.878 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.702 -4.479 -0.392 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.521 -4.647 0.113 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.559 -5.081 0.847 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.229 -5.209 1.200 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.120 -4.631 0.172 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.566 -5.734 2.310 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.448 -5.158 1.284 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.169 -5.708 2.353 1.00 0.00 C ATOM 0 H TRP A 17 4.697 -4.682 -4.696 1.00 0.00 H new ATOM 0 HA TRP A 17 2.719 -5.069 -2.466 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.144 -3.271 -2.687 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.687 -2.563 -2.020 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.640 -4.279 -0.889 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.339 -5.391 1.427 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.554 -4.209 -0.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.128 -6.157 3.130 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.369 -5.140 1.317 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.646 -6.111 3.208 1.00 0.00 H new ATOM 197 N GLU A 18 1.623 -4.270 -4.725 1.00 0.00 N ATOM 198 CA GLU A 18 0.687 -3.546 -5.631 1.00 0.00 C ATOM 199 C GLU A 18 -0.476 -3.008 -4.828 1.00 0.00 C ATOM 200 O GLU A 18 -0.433 -2.934 -3.616 1.00 0.00 O ATOM 201 CB GLU A 18 0.190 -4.594 -6.630 1.00 0.00 C ATOM 202 CG GLU A 18 0.025 -3.947 -8.007 1.00 0.00 C ATOM 203 CD GLU A 18 0.567 -4.890 -9.082 1.00 0.00 C ATOM 204 OE1 GLU A 18 -0.150 -5.803 -9.458 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.690 -4.684 -9.511 1.00 0.00 O ATOM 0 H GLU A 18 1.556 -5.287 -4.756 1.00 0.00 H new ATOM 0 HA GLU A 18 1.167 -2.706 -6.133 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.897 -5.422 -6.687 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.760 -5.009 -6.295 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.027 -3.730 -8.195 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.557 -2.996 -8.040 1.00 0.00 H new ATOM 212 N MET A 19 -1.519 -2.645 -5.491 1.00 0.00 N ATOM 213 CA MET A 19 -2.710 -2.130 -4.771 1.00 0.00 C ATOM 214 C MET A 19 -3.895 -2.022 -5.709 1.00 0.00 C ATOM 215 O MET A 19 -3.764 -1.730 -6.881 1.00 0.00 O ATOM 216 CB MET A 19 -2.307 -0.770 -4.221 1.00 0.00 C ATOM 217 CG MET A 19 -2.027 0.199 -5.371 1.00 0.00 C ATOM 218 SD MET A 19 -0.492 1.100 -5.041 1.00 0.00 S ATOM 219 CE MET A 19 0.547 0.226 -6.237 1.00 0.00 C ATOM 0 H MET A 19 -1.606 -2.680 -6.507 1.00 0.00 H new ATOM 0 HA MET A 19 -3.019 -2.799 -3.968 1.00 0.00 H new ATOM 0 HB2 MET A 19 -3.101 -0.375 -3.587 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.420 -0.870 -3.595 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.945 -0.348 -6.310 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.855 0.899 -5.481 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.205 -0.466 -5.711 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.085 -0.330 -6.930 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.148 0.947 -6.792 1.00 0.00 H new ATOM 229 N ALA A 20 -5.055 -2.276 -5.191 1.00 0.00 N ATOM 230 CA ALA A 20 -6.272 -2.220 -6.024 1.00 0.00 C ATOM 231 C ALA A 20 -7.425 -1.684 -5.179 1.00 0.00 C ATOM 232 O ALA A 20 -7.418 -1.796 -3.969 1.00 0.00 O ATOM 233 CB ALA A 20 -6.497 -3.673 -6.431 1.00 0.00 C ATOM 0 H ALA A 20 -5.212 -2.523 -4.214 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.192 -1.567 -6.893 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.386 -3.742 -7.058 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.632 -4.033 -6.987 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.635 -4.284 -5.539 1.00 0.00 H new ATOM 239 N LYS A 21 -8.401 -1.083 -5.792 1.00 0.00 N ATOM 240 CA LYS A 21 -9.531 -0.527 -4.998 1.00 0.00 C ATOM 241 C LYS A 21 -10.652 -1.554 -4.843 1.00 0.00 C ATOM 242 O LYS A 21 -11.414 -1.801 -5.757 1.00 0.00 O ATOM 243 CB LYS A 21 -10.018 0.684 -5.794 1.00 0.00 C ATOM 244 CG LYS A 21 -10.445 0.240 -7.194 1.00 0.00 C ATOM 245 CD LYS A 21 -11.942 0.494 -7.376 1.00 0.00 C ATOM 246 CE LYS A 21 -12.393 -0.060 -8.730 1.00 0.00 C ATOM 247 NZ LYS A 21 -12.417 -1.539 -8.547 1.00 0.00 N ATOM 0 H LYS A 21 -8.468 -0.952 -6.801 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.220 -0.258 -3.988 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.855 1.157 -5.280 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.225 1.429 -5.864 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.878 0.786 -7.949 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.225 -0.818 -7.334 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.503 0.018 -6.571 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.150 1.563 -7.321 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.377 0.321 -9.005 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.705 0.229 -9.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.760 -1.983 -9.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.128 -1.773 -7.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.380 -1.894 -8.717 1.00 0.00 H new ATOM 261 N THR A 22 -10.769 -2.141 -3.685 1.00 0.00 N ATOM 262 CA THR A 22 -11.855 -3.134 -3.464 1.00 0.00 C ATOM 263 C THR A 22 -13.162 -2.395 -3.172 1.00 0.00 C ATOM 264 O THR A 22 -13.153 -1.240 -2.801 1.00 0.00 O ATOM 265 CB THR A 22 -11.419 -3.957 -2.248 1.00 0.00 C ATOM 266 OG1 THR A 22 -12.384 -4.968 -1.995 1.00 0.00 O ATOM 267 CG2 THR A 22 -11.296 -3.050 -1.021 1.00 0.00 C ATOM 0 H THR A 22 -10.160 -1.976 -2.883 1.00 0.00 H new ATOM 0 HA THR A 22 -12.021 -3.771 -4.333 1.00 0.00 H new ATOM 0 HB THR A 22 -10.451 -4.415 -2.452 1.00 0.00 H new ATOM 0 HG1 THR A 22 -12.194 -5.393 -1.133 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.986 -3.642 -0.160 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.555 -2.275 -1.214 1.00 0.00 H new ATOM 0 HG23 THR A 22 -12.260 -2.586 -0.813 1.00 0.00 H new ATOM 275 N SER A 23 -14.280 -3.048 -3.333 1.00 0.00 N ATOM 276 CA SER A 23 -15.590 -2.382 -3.060 1.00 0.00 C ATOM 277 C SER A 23 -15.735 -1.092 -3.882 1.00 0.00 C ATOM 278 O SER A 23 -16.304 -1.098 -4.955 1.00 0.00 O ATOM 279 CB SER A 23 -15.581 -2.074 -1.560 1.00 0.00 C ATOM 280 OG SER A 23 -16.737 -1.320 -1.226 1.00 0.00 O ATOM 0 H SER A 23 -14.345 -4.018 -3.643 1.00 0.00 H new ATOM 0 HA SER A 23 -16.431 -3.017 -3.339 1.00 0.00 H new ATOM 0 HB2 SER A 23 -15.560 -3.001 -0.987 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.682 -1.517 -1.297 1.00 0.00 H new ATOM 0 HG SER A 23 -16.733 -1.124 -0.266 1.00 0.00 H new ATOM 286 N SER A 24 -15.242 0.017 -3.389 1.00 0.00 N ATOM 287 CA SER A 24 -15.378 1.292 -4.153 1.00 0.00 C ATOM 288 C SER A 24 -14.003 1.875 -4.501 1.00 0.00 C ATOM 289 O SER A 24 -13.523 1.734 -5.608 1.00 0.00 O ATOM 290 CB SER A 24 -16.133 2.233 -3.215 1.00 0.00 C ATOM 291 OG SER A 24 -17.507 1.878 -3.193 1.00 0.00 O ATOM 0 H SER A 24 -14.755 0.093 -2.496 1.00 0.00 H new ATOM 0 HA SER A 24 -15.898 1.143 -5.099 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.715 2.174 -2.210 1.00 0.00 H new ATOM 0 HB3 SER A 24 -16.018 3.265 -3.548 1.00 0.00 H new ATOM 0 HG SER A 24 -17.991 2.480 -2.590 1.00 0.00 H new ATOM 297 N GLY A 25 -13.373 2.543 -3.572 1.00 0.00 N ATOM 298 CA GLY A 25 -12.039 3.147 -3.864 1.00 0.00 C ATOM 299 C GLY A 25 -11.024 2.724 -2.802 1.00 0.00 C ATOM 300 O GLY A 25 -9.999 3.354 -2.629 1.00 0.00 O ATOM 0 H GLY A 25 -13.722 2.697 -2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.697 2.832 -4.850 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.121 4.234 -3.887 1.00 0.00 H new ATOM 304 N GLN A 26 -11.289 1.665 -2.092 1.00 0.00 N ATOM 305 CA GLN A 26 -10.325 1.215 -1.051 1.00 0.00 C ATOM 306 C GLN A 26 -9.097 0.587 -1.713 1.00 0.00 C ATOM 307 O GLN A 26 -9.020 -0.612 -1.887 1.00 0.00 O ATOM 308 CB GLN A 26 -11.085 0.179 -0.227 1.00 0.00 C ATOM 309 CG GLN A 26 -12.302 0.845 0.419 1.00 0.00 C ATOM 310 CD GLN A 26 -12.084 0.957 1.929 1.00 0.00 C ATOM 311 OE1 GLN A 26 -12.820 0.245 2.738 1.00 0.00 O flip ATOM 312 NE2 GLN A 26 -11.234 1.701 2.378 1.00 0.00 N flip ATOM 0 H GLN A 26 -12.128 1.093 -2.186 1.00 0.00 H new ATOM 0 HA GLN A 26 -9.967 2.037 -0.432 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.402 -0.647 -0.863 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.435 -0.241 0.541 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.458 1.835 -0.010 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.200 0.263 0.213 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.658 2.258 1.746 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.096 1.768 3.386 1.00 0.00 H new ATOM 321 N ARG A 27 -8.146 1.398 -2.094 1.00 0.00 N ATOM 322 CA ARG A 27 -6.913 0.861 -2.760 1.00 0.00 C ATOM 323 C ARG A 27 -6.123 -0.065 -1.826 1.00 0.00 C ATOM 324 O ARG A 27 -5.045 0.269 -1.377 1.00 0.00 O ATOM 325 CB ARG A 27 -6.041 2.074 -3.156 1.00 0.00 C ATOM 326 CG ARG A 27 -6.042 3.195 -2.093 1.00 0.00 C ATOM 327 CD ARG A 27 -5.925 2.638 -0.668 1.00 0.00 C ATOM 328 NE ARG A 27 -6.176 3.814 0.218 1.00 0.00 N ATOM 329 CZ ARG A 27 -6.364 3.657 1.508 1.00 0.00 C ATOM 330 NH1 ARG A 27 -6.335 2.466 2.055 1.00 0.00 N ATOM 331 NH2 ARG A 27 -6.580 4.703 2.257 1.00 0.00 N ATOM 0 H ARG A 27 -8.166 2.411 -1.975 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.195 0.271 -3.632 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.017 1.739 -3.321 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.400 2.479 -4.102 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.213 3.877 -2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.960 3.776 -2.180 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.653 1.846 -0.491 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.938 2.210 -0.489 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.202 4.751 -0.184 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.164 1.643 1.477 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.483 2.362 3.059 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.602 5.633 1.840 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.727 4.590 3.260 1.00 0.00 H new ATOM 345 N TYR A 28 -6.625 -1.236 -1.544 1.00 0.00 N ATOM 346 CA TYR A 28 -5.864 -2.149 -0.648 1.00 0.00 C ATOM 347 C TYR A 28 -4.567 -2.564 -1.335 1.00 0.00 C ATOM 348 O TYR A 28 -4.567 -3.091 -2.428 1.00 0.00 O ATOM 349 CB TYR A 28 -6.776 -3.346 -0.381 1.00 0.00 C ATOM 350 CG TYR A 28 -7.005 -4.145 -1.640 1.00 0.00 C ATOM 351 CD1 TYR A 28 -6.153 -5.204 -1.962 1.00 0.00 C ATOM 352 CD2 TYR A 28 -8.100 -3.858 -2.459 1.00 0.00 C ATOM 353 CE1 TYR A 28 -6.398 -5.976 -3.101 1.00 0.00 C ATOM 354 CE2 TYR A 28 -8.340 -4.623 -3.604 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.490 -5.685 -3.924 1.00 0.00 C ATOM 356 OH TYR A 28 -7.731 -6.448 -5.049 1.00 0.00 O ATOM 0 H TYR A 28 -7.515 -1.595 -1.889 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.588 -1.675 0.294 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.330 -3.984 0.382 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.732 -2.999 0.012 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.305 -5.426 -1.331 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -8.763 -3.043 -2.207 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.743 -6.799 -3.346 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.182 -4.394 -4.241 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.529 -6.112 -5.508 1.00 0.00 H new ATOM 366 N PHE A 29 -3.461 -2.298 -0.704 1.00 0.00 N ATOM 367 CA PHE A 29 -2.153 -2.638 -1.319 1.00 0.00 C ATOM 368 C PHE A 29 -1.919 -4.148 -1.314 1.00 0.00 C ATOM 369 O PHE A 29 -1.823 -4.782 -0.282 1.00 0.00 O ATOM 370 CB PHE A 29 -1.120 -1.901 -0.468 1.00 0.00 C ATOM 371 CG PHE A 29 -1.235 -0.417 -0.740 1.00 0.00 C ATOM 372 CD1 PHE A 29 -2.183 0.354 -0.053 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.401 0.188 -1.689 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.294 1.722 -0.314 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.512 1.557 -1.947 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.458 2.325 -1.260 1.00 0.00 C ATOM 0 H PHE A 29 -3.407 -1.858 0.215 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.097 -2.340 -2.366 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.287 -2.105 0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.116 -2.252 -0.705 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.828 -0.110 0.679 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.328 -0.404 -2.222 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.026 2.315 0.215 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.133 2.022 -2.677 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.543 3.383 -1.460 1.00 0.00 H new ATOM 386 N LYS A 30 -1.826 -4.714 -2.482 1.00 0.00 N ATOM 387 CA LYS A 30 -1.597 -6.171 -2.615 1.00 0.00 C ATOM 388 C LYS A 30 -0.125 -6.494 -2.385 1.00 0.00 C ATOM 389 O LYS A 30 0.759 -5.795 -2.844 1.00 0.00 O ATOM 390 CB LYS A 30 -1.981 -6.472 -4.055 1.00 0.00 C ATOM 391 CG LYS A 30 -3.483 -6.325 -4.224 1.00 0.00 C ATOM 392 CD LYS A 30 -4.050 -7.604 -4.847 1.00 0.00 C ATOM 393 CE LYS A 30 -4.986 -7.240 -6.001 1.00 0.00 C ATOM 394 NZ LYS A 30 -6.118 -8.204 -5.893 1.00 0.00 N ATOM 0 H LYS A 30 -1.901 -4.214 -3.368 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.167 -6.757 -1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.461 -5.792 -4.730 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.672 -7.483 -4.320 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.953 -6.138 -3.258 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.707 -5.468 -4.859 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.238 -8.235 -5.209 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.590 -8.179 -4.095 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.334 -6.210 -5.918 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.481 -7.329 -6.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.366 -8.556 -6.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.837 -9.003 -5.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.942 -7.727 -5.475 1.00 0.00 H new ATOM 408 N ASN A 31 0.138 -7.551 -1.685 1.00 0.00 N ATOM 409 CA ASN A 31 1.550 -7.936 -1.416 1.00 0.00 C ATOM 410 C ASN A 31 1.899 -9.221 -2.162 1.00 0.00 C ATOM 411 O ASN A 31 1.367 -10.275 -1.872 1.00 0.00 O ATOM 412 CB ASN A 31 1.610 -8.168 0.093 1.00 0.00 C ATOM 413 CG ASN A 31 3.054 -8.020 0.570 1.00 0.00 C ATOM 414 OD1 ASN A 31 3.884 -7.489 -0.137 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.390 -8.472 1.747 1.00 0.00 N ATOM 0 H ASN A 31 -0.565 -8.172 -1.283 1.00 0.00 H new ATOM 0 HA ASN A 31 2.256 -7.174 -1.746 1.00 0.00 H new ATOM 0 HB2 ASN A 31 0.970 -7.452 0.608 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.235 -9.163 0.335 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.352 -8.379 2.074 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.691 -8.918 2.341 1.00 0.00 H new ATOM 422 N HIS A 32 2.795 -9.157 -3.111 1.00 0.00 N ATOM 423 CA HIS A 32 3.166 -10.399 -3.845 1.00 0.00 C ATOM 424 C HIS A 32 4.400 -11.016 -3.182 1.00 0.00 C ATOM 425 O HIS A 32 4.591 -12.216 -3.197 1.00 0.00 O ATOM 426 CB HIS A 32 3.459 -9.960 -5.283 1.00 0.00 C ATOM 427 CG HIS A 32 2.281 -9.187 -5.822 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.268 -9.795 -6.548 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.930 -7.862 -5.728 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.364 -8.846 -6.856 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.719 -7.651 -6.382 1.00 0.00 N ATOM 0 H HIS A 32 3.280 -8.310 -3.406 1.00 0.00 H new ATOM 0 HA HIS A 32 2.379 -11.153 -3.831 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.356 -9.342 -5.310 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.653 -10.831 -5.908 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.217 -10.781 -6.802 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.506 -7.100 -5.224 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.539 -9.030 -7.419 1.00 0.00 H new ATOM 439 N ILE A 33 5.221 -10.203 -2.570 1.00 0.00 N ATOM 440 CA ILE A 33 6.425 -10.749 -1.870 1.00 0.00 C ATOM 441 C ILE A 33 5.959 -11.633 -0.715 1.00 0.00 C ATOM 442 O ILE A 33 6.612 -12.586 -0.336 1.00 0.00 O ATOM 443 CB ILE A 33 7.216 -9.542 -1.332 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.276 -8.540 -0.645 1.00 0.00 C ATOM 445 CG2 ILE A 33 7.953 -8.855 -2.480 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.082 -7.665 0.317 1.00 0.00 C ATOM 0 H ILE A 33 5.112 -9.190 -2.524 1.00 0.00 H new ATOM 0 HA ILE A 33 7.048 -11.345 -2.537 1.00 0.00 H new ATOM 0 HB ILE A 33 7.938 -9.900 -0.598 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.781 -7.919 -1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.494 -9.071 -0.103 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.511 -8.002 -2.095 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.643 -9.560 -2.944 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.232 -8.512 -3.222 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.417 -6.953 0.806 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.557 -8.294 1.070 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.848 -7.124 -0.238 1.00 0.00 H new ATOM 458 N ASP A 34 4.819 -11.322 -0.162 1.00 0.00 N ATOM 459 CA ASP A 34 4.275 -12.135 0.963 1.00 0.00 C ATOM 460 C ASP A 34 2.862 -12.632 0.625 1.00 0.00 C ATOM 461 O ASP A 34 2.234 -13.314 1.410 1.00 0.00 O ATOM 462 CB ASP A 34 4.237 -11.180 2.157 1.00 0.00 C ATOM 463 CG ASP A 34 4.710 -11.915 3.413 1.00 0.00 C ATOM 464 OD1 ASP A 34 5.545 -12.795 3.281 1.00 0.00 O ATOM 465 OD2 ASP A 34 4.229 -11.587 4.484 1.00 0.00 O ATOM 0 H ASP A 34 4.236 -10.533 -0.443 1.00 0.00 H new ATOM 0 HA ASP A 34 4.881 -13.018 1.166 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.874 -10.317 1.966 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.225 -10.803 2.303 1.00 0.00 H new ATOM 470 N GLN A 35 2.357 -12.301 -0.538 1.00 0.00 N ATOM 471 CA GLN A 35 0.990 -12.757 -0.924 1.00 0.00 C ATOM 472 C GLN A 35 -0.039 -12.336 0.130 1.00 0.00 C ATOM 473 O GLN A 35 -0.402 -13.107 0.995 1.00 0.00 O ATOM 474 CB GLN A 35 1.085 -14.282 -1.001 1.00 0.00 C ATOM 475 CG GLN A 35 2.202 -14.676 -1.971 1.00 0.00 C ATOM 476 CD GLN A 35 3.188 -15.606 -1.263 1.00 0.00 C ATOM 477 OE1 GLN A 35 2.855 -16.222 -0.270 1.00 0.00 O ATOM 478 NE2 GLN A 35 4.399 -15.733 -1.734 1.00 0.00 N ATOM 0 H GLN A 35 2.836 -11.733 -1.237 1.00 0.00 H new ATOM 0 HA GLN A 35 0.667 -12.318 -1.868 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.285 -14.695 -0.012 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.135 -14.700 -1.335 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.781 -15.173 -2.845 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.719 -13.785 -2.329 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.679 -15.216 -2.568 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.065 -16.349 -1.268 1.00 0.00 H new ATOM 487 N THR A 36 -0.514 -11.120 0.062 1.00 0.00 N ATOM 488 CA THR A 36 -1.526 -10.656 1.062 1.00 0.00 C ATOM 489 C THR A 36 -2.064 -9.272 0.678 1.00 0.00 C ATOM 490 O THR A 36 -1.324 -8.396 0.279 1.00 0.00 O ATOM 491 CB THR A 36 -0.784 -10.581 2.405 1.00 0.00 C ATOM 492 OG1 THR A 36 0.619 -10.494 2.184 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.096 -11.828 3.233 1.00 0.00 C ATOM 0 H THR A 36 -0.247 -10.429 -0.639 1.00 0.00 H new ATOM 0 HA THR A 36 -2.379 -11.333 1.109 1.00 0.00 H new ATOM 0 HB THR A 36 -1.114 -9.693 2.944 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.083 -10.445 3.046 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.569 -11.774 4.186 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.169 -11.885 3.415 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.773 -12.716 2.690 1.00 0.00 H new ATOM 501 N THR A 37 -3.349 -9.070 0.805 1.00 0.00 N ATOM 502 CA THR A 37 -3.940 -7.742 0.458 1.00 0.00 C ATOM 503 C THR A 37 -4.170 -6.930 1.738 1.00 0.00 C ATOM 504 O THR A 37 -4.722 -7.423 2.701 1.00 0.00 O ATOM 505 CB THR A 37 -5.274 -8.063 -0.228 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.160 -8.646 0.718 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.040 -9.044 -1.380 1.00 0.00 C ATOM 0 H THR A 37 -4.016 -9.768 1.134 1.00 0.00 H new ATOM 0 HA THR A 37 -3.290 -7.151 -0.187 1.00 0.00 H new ATOM 0 HB THR A 37 -5.709 -7.144 -0.621 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.818 -9.202 0.251 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.990 -9.269 -1.865 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.360 -8.598 -2.105 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.604 -9.964 -0.991 1.00 0.00 H new ATOM 515 N THR A 38 -3.749 -5.692 1.763 1.00 0.00 N ATOM 516 CA THR A 38 -3.946 -4.869 2.995 1.00 0.00 C ATOM 517 C THR A 38 -4.492 -3.479 2.643 1.00 0.00 C ATOM 518 O THR A 38 -4.466 -3.060 1.503 1.00 0.00 O ATOM 519 CB THR A 38 -2.555 -4.760 3.632 1.00 0.00 C ATOM 520 OG1 THR A 38 -2.669 -4.140 4.905 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.628 -3.929 2.740 1.00 0.00 C ATOM 0 H THR A 38 -3.281 -5.218 0.991 1.00 0.00 H new ATOM 0 HA THR A 38 -4.670 -5.321 3.672 1.00 0.00 H new ATOM 0 HB THR A 38 -2.135 -5.759 3.744 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.782 -4.070 5.316 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.644 -3.859 3.203 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.537 -4.407 1.765 1.00 0.00 H new ATOM 0 HG23 THR A 38 -2.043 -2.929 2.616 1.00 0.00 H new ATOM 529 N TRP A 39 -4.987 -2.765 3.617 1.00 0.00 N ATOM 530 CA TRP A 39 -5.536 -1.408 3.349 1.00 0.00 C ATOM 531 C TRP A 39 -4.419 -0.362 3.396 1.00 0.00 C ATOM 532 O TRP A 39 -4.128 0.298 2.418 1.00 0.00 O ATOM 533 CB TRP A 39 -6.546 -1.147 4.472 1.00 0.00 C ATOM 534 CG TRP A 39 -7.531 -2.271 4.558 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.371 -3.389 5.305 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.823 -2.403 3.897 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.481 -4.196 5.145 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.403 -3.634 4.286 1.00 0.00 C ATOM 539 CE3 TRP A 39 -9.541 -1.585 3.006 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.650 -4.037 3.811 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -10.797 -1.990 2.523 1.00 0.00 C ATOM 542 CH2 TRP A 39 -11.350 -3.214 2.926 1.00 0.00 C ATOM 0 H TRP A 39 -5.034 -3.066 4.591 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.996 -1.347 2.363 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -6.023 -1.039 5.422 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -7.070 -0.209 4.288 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.515 -3.613 5.925 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.604 -5.098 5.606 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -9.124 -0.640 2.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -11.072 -4.980 4.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -11.339 -1.355 1.838 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -12.316 -3.520 2.552 1.00 0.00 H new ATOM 553 N GLN A 40 -3.796 -0.201 4.534 1.00 0.00 N ATOM 554 CA GLN A 40 -2.702 0.808 4.662 1.00 0.00 C ATOM 555 C GLN A 40 -1.702 0.675 3.510 1.00 0.00 C ATOM 556 O GLN A 40 -1.728 -0.276 2.755 1.00 0.00 O ATOM 557 CB GLN A 40 -2.027 0.488 5.995 1.00 0.00 C ATOM 558 CG GLN A 40 -3.043 0.635 7.130 1.00 0.00 C ATOM 559 CD GLN A 40 -3.284 -0.730 7.777 1.00 0.00 C ATOM 560 OE1 GLN A 40 -3.683 -1.668 7.116 1.00 0.00 O ATOM 561 NE2 GLN A 40 -3.056 -0.882 9.053 1.00 0.00 N ATOM 0 H GLN A 40 -3.998 -0.727 5.384 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.083 1.829 4.626 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.628 -0.526 5.979 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.184 1.159 6.158 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.674 1.342 7.873 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.980 1.037 6.744 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.721 -0.095 9.609 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.213 -1.788 9.495 1.00 0.00 H new ATOM 570 N ASP A 41 -0.819 1.628 3.372 1.00 0.00 N ATOM 571 CA ASP A 41 0.186 1.565 2.272 1.00 0.00 C ATOM 572 C ASP A 41 1.476 0.900 2.772 1.00 0.00 C ATOM 573 O ASP A 41 1.871 1.099 3.904 1.00 0.00 O ATOM 574 CB ASP A 41 0.444 3.024 1.894 1.00 0.00 C ATOM 575 CG ASP A 41 1.265 3.081 0.604 1.00 0.00 C ATOM 576 OD1 ASP A 41 2.401 2.637 0.628 1.00 0.00 O ATOM 577 OD2 ASP A 41 0.743 3.570 -0.385 1.00 0.00 O ATOM 0 H ASP A 41 -0.751 2.448 3.975 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.163 0.979 1.422 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.502 3.548 1.759 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.977 3.530 2.699 1.00 0.00 H new ATOM 582 N PRO A 42 2.096 0.129 1.911 1.00 0.00 N ATOM 583 CA PRO A 42 3.355 -0.564 2.286 1.00 0.00 C ATOM 584 C PRO A 42 4.505 0.439 2.413 1.00 0.00 C ATOM 585 O PRO A 42 5.502 0.176 3.056 1.00 0.00 O ATOM 586 CB PRO A 42 3.598 -1.523 1.123 1.00 0.00 C ATOM 587 CG PRO A 42 2.881 -0.909 -0.036 1.00 0.00 C ATOM 588 CD PRO A 42 1.697 -0.169 0.527 1.00 0.00 C ATOM 0 HA PRO A 42 3.290 -1.074 3.247 1.00 0.00 H new ATOM 0 HB2 PRO A 42 4.663 -1.632 0.916 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.213 -2.518 1.344 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.537 -0.231 -0.581 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.558 -1.675 -0.741 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.490 0.742 -0.035 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.793 -0.776 0.493 1.00 0.00 H new ATOM 596 N ARG A 43 4.375 1.588 1.808 1.00 0.00 N ATOM 597 CA ARG A 43 5.461 2.605 1.896 1.00 0.00 C ATOM 598 C ARG A 43 5.087 3.693 2.906 1.00 0.00 C ATOM 599 O ARG A 43 5.714 3.839 3.936 1.00 0.00 O ATOM 600 CB ARG A 43 5.571 3.193 0.489 1.00 0.00 C ATOM 601 CG ARG A 43 7.023 3.586 0.212 1.00 0.00 C ATOM 602 CD ARG A 43 7.624 2.627 -0.819 1.00 0.00 C ATOM 603 NE ARG A 43 8.744 1.949 -0.101 1.00 0.00 N ATOM 604 CZ ARG A 43 9.857 2.591 0.171 1.00 0.00 C ATOM 605 NH1 ARG A 43 10.017 3.844 -0.177 1.00 0.00 N ATOM 606 NH2 ARG A 43 10.819 1.971 0.799 1.00 0.00 N ATOM 0 H ARG A 43 3.563 1.867 1.256 1.00 0.00 H new ATOM 0 HA ARG A 43 6.404 2.173 2.231 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.233 2.465 -0.248 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.923 4.065 0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.069 4.610 -0.158 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.602 3.554 1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.884 1.907 -1.168 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.984 3.164 -1.696 1.00 0.00 H new ATOM 0 HE ARG A 43 8.643 0.974 0.182 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.270 4.336 -0.667 1.00 0.00 H new ATOM 0 HH12 ARG A 43 10.888 4.327 0.042 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.703 0.996 1.074 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.687 2.462 1.014 1.00 0.00 H new ATOM 620 N LYS A 44 4.069 4.457 2.619 1.00 0.00 N ATOM 621 CA LYS A 44 3.657 5.536 3.563 1.00 0.00 C ATOM 622 C LYS A 44 3.381 4.947 4.949 1.00 0.00 C ATOM 623 O LYS A 44 3.776 5.497 5.958 1.00 0.00 O ATOM 624 CB LYS A 44 2.377 6.120 2.963 1.00 0.00 C ATOM 625 CG LYS A 44 1.835 7.214 3.885 1.00 0.00 C ATOM 626 CD LYS A 44 2.694 8.472 3.744 1.00 0.00 C ATOM 627 CE LYS A 44 1.786 9.700 3.645 1.00 0.00 C ATOM 628 NZ LYS A 44 2.571 10.805 4.267 1.00 0.00 N ATOM 0 H LYS A 44 3.505 4.381 1.773 1.00 0.00 H new ATOM 0 HA LYS A 44 4.430 6.294 3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.581 6.531 1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.632 5.335 2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.799 7.438 3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.843 6.870 4.919 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.361 8.568 4.601 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.323 8.399 2.857 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.538 9.926 2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.844 9.539 4.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.016 11.684 4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.787 10.564 5.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.459 10.939 3.742 1.00 0.00 H new ATOM 642 N ALA A 45 2.705 3.831 5.006 1.00 0.00 N ATOM 643 CA ALA A 45 2.405 3.207 6.327 1.00 0.00 C ATOM 644 C ALA A 45 3.402 2.083 6.619 1.00 0.00 C ATOM 645 O ALA A 45 3.117 0.920 6.414 1.00 0.00 O ATOM 646 CB ALA A 45 0.989 2.647 6.188 1.00 0.00 C ATOM 0 H ALA A 45 2.348 3.325 4.196 1.00 0.00 H new ATOM 0 HA ALA A 45 2.482 3.920 7.148 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.693 2.170 7.122 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.298 3.458 5.960 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.965 1.913 5.382 1.00 0.00 H new ATOM 772 N PRO P 54 -9.754 -7.438 4.464 1.00 0.00 N ATOM 773 CA PRO P 54 -9.389 -7.052 3.077 1.00 0.00 C ATOM 774 C PRO P 54 -9.971 -8.047 2.063 1.00 0.00 C ATOM 775 O PRO P 54 -10.520 -9.064 2.439 1.00 0.00 O ATOM 776 CB PRO P 54 -7.863 -7.099 3.078 1.00 0.00 C ATOM 777 CG PRO P 54 -7.515 -8.043 4.182 1.00 0.00 C ATOM 778 CD PRO P 54 -8.578 -7.876 5.233 1.00 0.00 C ATOM 0 HA PRO P 54 -9.779 -6.075 2.792 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.477 -7.449 2.121 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -7.436 -6.111 3.252 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.485 -9.071 3.820 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.529 -7.819 4.588 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -8.769 -8.809 5.763 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.290 -7.138 5.982 1.00 0.00 H new ATOM 786 N PRO P 55 -9.836 -7.714 0.800 1.00 0.00 N ATOM 787 CA PRO P 55 -10.360 -8.589 -0.278 1.00 0.00 C ATOM 788 C PRO P 55 -9.518 -9.865 -0.399 1.00 0.00 C ATOM 789 O PRO P 55 -8.410 -9.920 0.093 1.00 0.00 O ATOM 790 CB PRO P 55 -10.232 -7.728 -1.534 1.00 0.00 C ATOM 791 CG PRO P 55 -9.149 -6.750 -1.223 1.00 0.00 C ATOM 792 CD PRO P 55 -9.187 -6.509 0.262 1.00 0.00 C ATOM 0 HA PRO P 55 -11.382 -8.922 -0.097 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.979 -8.334 -2.404 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -11.169 -7.220 -1.761 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -8.178 -7.141 -1.525 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -9.302 -5.819 -1.769 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -8.185 -6.378 0.671 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -9.751 -5.609 0.506 1.00 0.00 H new ATOM 800 N PRO P 56 -10.075 -10.856 -1.055 1.00 0.00 N ATOM 801 CA PRO P 56 -9.355 -12.140 -1.236 1.00 0.00 C ATOM 802 C PRO P 56 -8.209 -11.969 -2.235 1.00 0.00 C ATOM 803 O PRO P 56 -8.424 -11.786 -3.417 1.00 0.00 O ATOM 804 CB PRO P 56 -10.424 -13.079 -1.788 1.00 0.00 C ATOM 805 CG PRO P 56 -11.428 -12.182 -2.438 1.00 0.00 C ATOM 806 CD PRO P 56 -11.406 -10.879 -1.683 1.00 0.00 C ATOM 0 HA PRO P 56 -8.905 -12.513 -0.316 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -10.000 -13.782 -2.505 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -10.879 -13.670 -0.993 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -11.182 -12.024 -3.488 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.422 -12.629 -2.408 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.548 -10.028 -2.350 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -12.200 -10.836 -0.938 1.00 0.00 H new ATOM 814 N TYR P 57 -6.992 -12.026 -1.768 1.00 0.00 N ATOM 815 CA TYR P 57 -5.830 -11.865 -2.689 1.00 0.00 C ATOM 816 C TYR P 57 -5.954 -12.824 -3.877 1.00 0.00 C ATOM 817 O TYR P 57 -6.505 -13.901 -3.762 1.00 0.00 O ATOM 818 CB TYR P 57 -4.606 -12.209 -1.841 1.00 0.00 C ATOM 819 CG TYR P 57 -3.350 -11.949 -2.636 1.00 0.00 C ATOM 820 CD1 TYR P 57 -3.212 -10.757 -3.359 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.325 -12.899 -2.647 1.00 0.00 C ATOM 822 CE1 TYR P 57 -2.044 -10.518 -4.094 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.159 -12.660 -3.382 1.00 0.00 C ATOM 824 CZ TYR P 57 -1.018 -11.470 -4.104 1.00 0.00 C ATOM 825 OH TYR P 57 0.132 -11.237 -4.826 1.00 0.00 O ATOM 0 H TYR P 57 -6.751 -12.177 -0.788 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.768 -10.859 -3.105 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.602 -11.610 -0.930 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.645 -13.255 -1.535 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -4.005 -10.024 -3.350 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -2.433 -13.817 -2.088 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.935 -9.600 -4.652 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.367 -13.394 -3.392 1.00 0.00 H new ATOM 0 HH TYR P 57 -0.103 -10.897 -5.715 1.00 0.00 H new ATOM 835 N THR P 58 -5.452 -12.438 -5.018 1.00 0.00 N ATOM 836 CA THR P 58 -5.548 -13.324 -6.215 1.00 0.00 C ATOM 837 C THR P 58 -4.177 -13.495 -6.885 1.00 0.00 C ATOM 838 O THR P 58 -4.046 -14.197 -7.868 1.00 0.00 O ATOM 839 CB THR P 58 -6.509 -12.601 -7.156 1.00 0.00 C ATOM 840 OG1 THR P 58 -7.786 -12.501 -6.541 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.631 -13.382 -8.466 1.00 0.00 C ATOM 0 H THR P 58 -4.979 -11.548 -5.174 1.00 0.00 H new ATOM 0 HA THR P 58 -5.891 -14.325 -5.953 1.00 0.00 H new ATOM 0 HB THR P 58 -6.127 -11.602 -7.367 1.00 0.00 H new ATOM 0 HG1 THR P 58 -8.404 -12.036 -7.143 1.00 0.00 H new ATOM 0 HG21 THR P 58 -7.317 -12.864 -9.136 1.00 0.00 H new ATOM 0 HG22 THR P 58 -5.651 -13.457 -8.938 1.00 0.00 H new ATOM 0 HG23 THR P 58 -7.012 -14.382 -8.259 1.00 0.00 H new