USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 8 CYS SG : rot 169:sc= 0.398 USER MOD Set 1.2: A 11 CYS SG : rot 180:sc= -0.174 USER MOD Set 1.3: A 24 HIS :FLIP no HD1:sc= -0.396 F(o=-5.5!,f=-2.4) USER MOD Set 1.4: A 28 HIS :FLIP no HE2:sc= -2.21 F(o=-5.2!,f=-2.4) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -48:sc= 0.793 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -154:sc= -2.26! USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 5.836 -8.551 -4.339 1.00 0.00 N ATOM 95 CA TYR A 6 5.732 -7.536 -5.410 1.00 0.00 C ATOM 96 C TYR A 6 5.656 -6.110 -4.827 1.00 0.00 C ATOM 97 O TYR A 6 5.428 -5.934 -3.628 1.00 0.00 O ATOM 98 CB TYR A 6 4.506 -7.834 -6.286 1.00 0.00 C ATOM 99 CG TYR A 6 4.643 -9.071 -7.181 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.474 -10.357 -6.683 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.054 -8.886 -8.489 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.767 -11.457 -7.480 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.362 -9.977 -9.288 1.00 0.00 C ATOM 104 CZ TYR A 6 5.217 -11.263 -8.784 1.00 0.00 C ATOM 105 OH TYR A 6 5.487 -12.320 -9.588 1.00 0.00 O ATOM 0 HA TYR A 6 6.631 -7.587 -6.025 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.638 -7.964 -5.640 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.307 -6.967 -6.916 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.114 -10.502 -5.675 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.135 -7.887 -8.890 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.646 -12.457 -7.090 1.00 0.00 H new ATOM 0 HE2 TYR A 6 5.713 -9.827 -10.298 1.00 0.00 H new ATOM 0 HH TYR A 6 5.789 -11.997 -10.463 1.00 0.00 H new ATOM 115 N THR A 7 5.867 -5.125 -5.696 1.00 0.00 N ATOM 116 CA THR A 7 5.797 -3.678 -5.378 1.00 0.00 C ATOM 117 C THR A 7 4.436 -3.079 -5.784 1.00 0.00 C ATOM 118 O THR A 7 3.774 -3.609 -6.675 1.00 0.00 O ATOM 119 CB THR A 7 6.929 -2.912 -6.085 1.00 0.00 C ATOM 120 OG1 THR A 7 6.847 -3.107 -7.501 1.00 0.00 O ATOM 121 CG2 THR A 7 8.309 -3.321 -5.564 1.00 0.00 C ATOM 0 H THR A 7 6.099 -5.303 -6.673 1.00 0.00 H new ATOM 0 HA THR A 7 5.912 -3.575 -4.299 1.00 0.00 H new ATOM 0 HB THR A 7 6.801 -1.853 -5.863 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.570 -2.614 -7.942 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.079 -2.756 -6.090 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.371 -3.112 -4.496 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.461 -4.387 -5.734 1.00 0.00 H new ATOM 129 N CYS A 8 4.091 -1.910 -5.231 1.00 0.00 N ATOM 130 CA CYS A 8 2.796 -1.289 -5.463 1.00 0.00 C ATOM 131 C CYS A 8 2.956 -0.245 -6.569 1.00 0.00 C ATOM 132 O CYS A 8 1.980 0.135 -7.214 1.00 0.00 O ATOM 133 CB CYS A 8 2.224 -0.680 -4.181 1.00 0.00 C ATOM 134 SG CYS A 8 0.470 -1.164 -3.989 1.00 0.00 S ATOM 0 H CYS A 8 4.703 -1.376 -4.614 1.00 0.00 H new ATOM 0 HA CYS A 8 2.078 -2.045 -5.780 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.800 -1.018 -3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.309 0.406 -4.215 1.00 0.00 H new ATOM 0 HG CYS A 8 0.057 -0.836 -2.801 1.00 0.00 H new ATOM 139 N SER A 9 4.199 0.003 -7.004 1.00 0.00 N ATOM 140 CA SER A 9 4.676 1.103 -7.885 1.00 0.00 C ATOM 141 C SER A 9 4.615 2.482 -7.208 1.00 0.00 C ATOM 142 O SER A 9 5.661 3.022 -6.858 1.00 0.00 O ATOM 143 CB SER A 9 4.068 1.151 -9.302 1.00 0.00 C ATOM 144 OG SER A 9 2.762 1.742 -9.362 1.00 0.00 O ATOM 0 H SER A 9 4.970 -0.607 -6.731 1.00 0.00 H new ATOM 0 HA SER A 9 5.722 0.841 -8.043 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.738 1.711 -9.954 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.014 0.136 -9.697 1.00 0.00 H new ATOM 0 HG SER A 9 2.193 1.350 -8.667 1.00 0.00 H new ATOM 150 N PHE A 10 3.425 2.815 -6.718 1.00 0.00 N ATOM 151 CA PHE A 10 3.130 4.074 -6.007 1.00 0.00 C ATOM 152 C PHE A 10 3.890 4.263 -4.682 1.00 0.00 C ATOM 153 O PHE A 10 4.238 5.396 -4.357 1.00 0.00 O ATOM 154 CB PHE A 10 1.640 4.068 -5.719 1.00 0.00 C ATOM 155 CG PHE A 10 0.817 5.251 -6.226 1.00 0.00 C ATOM 156 CD1 PHE A 10 0.610 6.362 -5.416 1.00 0.00 C ATOM 157 CD2 PHE A 10 0.058 5.083 -7.377 1.00 0.00 C ATOM 158 CE1 PHE A 10 -0.353 7.304 -5.761 1.00 0.00 C ATOM 159 CE2 PHE A 10 -0.906 6.022 -7.721 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.110 7.135 -6.915 1.00 0.00 C ATOM 0 H PHE A 10 2.611 2.206 -6.802 1.00 0.00 H new ATOM 0 HA PHE A 10 3.453 4.897 -6.645 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.219 3.158 -6.146 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.507 4.004 -4.639 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.197 6.493 -4.519 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.218 4.220 -8.006 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.513 8.167 -5.132 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.497 5.887 -8.615 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.856 7.868 -7.184 1.00 0.00 H new ATOM 170 N CYS A 11 4.104 3.188 -3.909 1.00 0.00 N ATOM 171 CA CYS A 11 4.929 3.294 -2.718 1.00 0.00 C ATOM 172 C CYS A 11 6.156 2.398 -2.903 1.00 0.00 C ATOM 173 O CYS A 11 6.982 2.274 -1.999 1.00 0.00 O ATOM 174 CB CYS A 11 4.146 2.936 -1.454 1.00 0.00 C ATOM 175 SG CYS A 11 3.552 1.208 -1.554 1.00 0.00 S ATOM 0 H CYS A 11 3.723 2.259 -4.089 1.00 0.00 H new ATOM 0 HA CYS A 11 5.251 4.327 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.780 3.061 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.300 3.614 -1.336 1.00 0.00 H new ATOM 0 HG CYS A 11 2.890 0.914 -0.475 1.00 0.00 H new ATOM 180 N LYS A 12 6.367 1.843 -4.104 1.00 0.00 N ATOM 181 CA LYS A 12 7.381 0.800 -4.417 1.00 0.00 C ATOM 182 C LYS A 12 7.654 -0.277 -3.327 1.00 0.00 C ATOM 183 O LYS A 12 8.600 -1.055 -3.430 1.00 0.00 O ATOM 184 CB LYS A 12 8.678 1.492 -4.888 1.00 0.00 C ATOM 185 CG LYS A 12 9.524 2.057 -3.739 1.00 0.00 C ATOM 186 CD LYS A 12 10.661 2.984 -4.165 1.00 0.00 C ATOM 187 CE LYS A 12 11.585 3.176 -2.960 1.00 0.00 C ATOM 188 NZ LYS A 12 12.382 4.407 -3.048 1.00 0.00 N ATOM 0 H LYS A 12 5.821 2.111 -4.922 1.00 0.00 H new ATOM 0 HA LYS A 12 6.942 0.199 -5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.277 0.777 -5.452 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.421 2.302 -5.571 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.868 2.601 -3.059 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.946 1.225 -3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.210 2.555 -5.003 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.266 3.943 -4.500 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.987 3.199 -2.049 1.00 0.00 H new ATOM 0 HE3 LYS A 12 12.254 2.319 -2.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.990 4.488 -2.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.975 4.377 -3.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.747 5.229 -3.096 1.00 0.00 H new ATOM 202 N ARG A 13 6.742 -0.393 -2.363 1.00 0.00 N ATOM 203 CA ARG A 13 6.893 -1.256 -1.180 1.00 0.00 C ATOM 204 C ARG A 13 6.632 -2.722 -1.557 1.00 0.00 C ATOM 205 O ARG A 13 5.798 -3.018 -2.409 1.00 0.00 O ATOM 206 CB ARG A 13 5.908 -0.793 -0.098 1.00 0.00 C ATOM 207 CG ARG A 13 6.294 -1.240 1.316 1.00 0.00 C ATOM 208 CD ARG A 13 6.924 -0.110 2.141 1.00 0.00 C ATOM 209 NE ARG A 13 5.893 0.633 2.894 1.00 0.00 N ATOM 210 CZ ARG A 13 6.099 1.603 3.792 1.00 0.00 C ATOM 211 NH1 ARG A 13 7.287 2.163 3.981 1.00 0.00 N ATOM 212 NH2 ARG A 13 5.076 2.119 4.460 1.00 0.00 N ATOM 0 H ARG A 13 5.859 0.117 -2.377 1.00 0.00 H new ATOM 0 HA ARG A 13 7.911 -1.182 -0.797 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.842 0.295 -0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.916 -1.178 -0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.407 -1.610 1.831 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.995 -2.072 1.251 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.657 -0.525 2.833 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.460 0.572 1.481 1.00 0.00 H new ATOM 0 HE ARG A 13 4.922 0.380 2.710 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.089 1.856 3.430 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.398 2.900 4.677 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.131 1.776 4.289 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.235 2.858 5.144 1.00 0.00 H new ATOM 226 N GLU A 14 7.501 -3.565 -1.023 1.00 0.00 N ATOM 227 CA GLU A 14 7.388 -5.033 -1.122 1.00 0.00 C ATOM 228 C GLU A 14 6.311 -5.600 -0.180 1.00 0.00 C ATOM 229 O GLU A 14 6.293 -5.322 1.016 1.00 0.00 O ATOM 230 CB GLU A 14 8.749 -5.674 -0.847 1.00 0.00 C ATOM 231 CG GLU A 14 9.624 -5.704 -2.105 1.00 0.00 C ATOM 232 CD GLU A 14 9.445 -7.013 -2.877 1.00 0.00 C ATOM 233 OE1 GLU A 14 8.490 -7.094 -3.676 1.00 0.00 O ATOM 234 OE2 GLU A 14 10.308 -7.898 -2.677 1.00 0.00 O ATOM 0 H GLU A 14 8.320 -3.257 -0.499 1.00 0.00 H new ATOM 0 HA GLU A 14 7.073 -5.278 -2.136 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.261 -5.119 -0.061 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.605 -6.690 -0.479 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.368 -4.862 -2.748 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.671 -5.585 -1.825 1.00 0.00 H new ATOM 241 N PHE A 15 5.369 -6.274 -0.821 1.00 0.00 N ATOM 242 CA PHE A 15 4.254 -7.009 -0.173 1.00 0.00 C ATOM 243 C PHE A 15 4.382 -8.512 -0.457 1.00 0.00 C ATOM 244 O PHE A 15 4.837 -8.887 -1.532 1.00 0.00 O ATOM 245 CB PHE A 15 2.908 -6.571 -0.752 1.00 0.00 C ATOM 246 CG PHE A 15 2.610 -5.089 -0.544 1.00 0.00 C ATOM 247 CD1 PHE A 15 3.164 -4.147 -1.399 1.00 0.00 C ATOM 248 CD2 PHE A 15 1.869 -4.693 0.560 1.00 0.00 C ATOM 249 CE1 PHE A 15 3.001 -2.797 -1.134 1.00 0.00 C ATOM 250 CE2 PHE A 15 1.710 -3.342 0.826 1.00 0.00 C ATOM 251 CZ PHE A 15 2.288 -2.396 -0.014 1.00 0.00 C ATOM 0 H PHE A 15 5.344 -6.337 -1.839 1.00 0.00 H new ATOM 0 HA PHE A 15 4.303 -6.798 0.895 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.892 -6.791 -1.820 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.115 -7.161 -0.293 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.720 -4.465 -2.268 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.420 -5.432 1.207 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.428 -2.059 -1.797 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.138 -3.024 1.685 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.181 -1.344 0.207 1.00 0.00 H new ATOM 261 N ARG A 16 3.705 -9.298 0.374 1.00 0.00 N ATOM 262 CA ARG A 16 3.737 -10.781 0.291 1.00 0.00 C ATOM 263 C ARG A 16 2.370 -11.408 -0.068 1.00 0.00 C ATOM 264 O ARG A 16 1.999 -12.478 0.400 1.00 0.00 O ATOM 265 CB ARG A 16 4.264 -11.341 1.617 1.00 0.00 C ATOM 266 CG ARG A 16 5.708 -10.906 1.870 1.00 0.00 C ATOM 267 CD ARG A 16 6.109 -11.164 3.322 1.00 0.00 C ATOM 268 NE ARG A 16 7.144 -10.185 3.701 1.00 0.00 N ATOM 269 CZ ARG A 16 6.950 -8.895 3.998 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.740 -8.353 4.082 1.00 0.00 N ATOM 271 NH2 ARG A 16 7.986 -8.123 4.282 1.00 0.00 N ATOM 0 H ARG A 16 3.116 -8.941 1.127 1.00 0.00 H new ATOM 0 HA ARG A 16 4.405 -11.051 -0.527 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.631 -11.000 2.436 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.207 -12.429 1.603 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.378 -11.448 1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.818 -9.846 1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.242 -11.072 3.977 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.488 -12.180 3.436 1.00 0.00 H new ATOM 0 HE ARG A 16 8.105 -10.525 3.741 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.912 -8.926 3.917 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.639 -7.364 4.311 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.929 -8.512 4.274 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.842 -7.139 4.509 1.00 0.00 H new ATOM 285 N SER A 17 1.627 -10.700 -0.923 1.00 0.00 N ATOM 286 CA SER A 17 0.252 -11.094 -1.320 1.00 0.00 C ATOM 287 C SER A 17 -0.298 -10.280 -2.500 1.00 0.00 C ATOM 288 O SER A 17 -0.143 -9.067 -2.577 1.00 0.00 O ATOM 289 CB SER A 17 -0.723 -10.999 -0.138 1.00 0.00 C ATOM 290 OG SER A 17 -0.605 -9.735 0.522 1.00 0.00 O ATOM 0 H SER A 17 1.951 -9.839 -1.364 1.00 0.00 H new ATOM 0 HA SER A 17 0.333 -12.131 -1.645 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.745 -11.134 -0.493 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.522 -11.803 0.570 1.00 0.00 H new ATOM 0 HG SER A 17 -0.888 -9.826 1.456 1.00 0.00 H new ATOM 296 N ALA A 18 -0.985 -11.003 -3.380 1.00 0.00 N ATOM 297 CA ALA A 18 -1.592 -10.442 -4.609 1.00 0.00 C ATOM 298 C ALA A 18 -2.737 -9.444 -4.345 1.00 0.00 C ATOM 299 O ALA A 18 -2.637 -8.278 -4.720 1.00 0.00 O ATOM 300 CB ALA A 18 -2.055 -11.583 -5.519 1.00 0.00 C ATOM 0 H ALA A 18 -1.144 -12.004 -3.270 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.816 -9.860 -5.106 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.502 -11.169 -6.423 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.200 -12.204 -5.788 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.793 -12.190 -4.995 1.00 0.00 H new ATOM 306 N GLN A 19 -3.750 -9.881 -3.598 1.00 0.00 N ATOM 307 CA GLN A 19 -4.932 -9.044 -3.285 1.00 0.00 C ATOM 308 C GLN A 19 -4.630 -7.866 -2.347 1.00 0.00 C ATOM 309 O GLN A 19 -4.973 -6.736 -2.674 1.00 0.00 O ATOM 310 CB GLN A 19 -6.089 -9.869 -2.722 1.00 0.00 C ATOM 311 CG GLN A 19 -6.701 -10.792 -3.778 1.00 0.00 C ATOM 312 CD GLN A 19 -6.523 -12.251 -3.363 1.00 0.00 C ATOM 313 OE1 GLN A 19 -7.230 -12.785 -2.524 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.537 -12.923 -3.917 1.00 0.00 N ATOM 0 H GLN A 19 -3.785 -10.815 -3.191 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.229 -8.622 -4.245 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.734 -10.465 -1.881 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.858 -9.200 -2.336 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.760 -10.567 -3.900 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -6.225 -10.619 -4.743 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.946 -12.476 -4.618 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.363 -13.891 -3.645 1.00 0.00 H new ATOM 323 N ALA A 20 -3.907 -8.131 -1.259 1.00 0.00 N ATOM 324 CA ALA A 20 -3.435 -7.071 -0.341 1.00 0.00 C ATOM 325 C ALA A 20 -2.391 -6.109 -0.951 1.00 0.00 C ATOM 326 O ALA A 20 -1.931 -5.194 -0.277 1.00 0.00 O ATOM 327 CB ALA A 20 -2.936 -7.691 0.964 1.00 0.00 C ATOM 0 H ALA A 20 -3.629 -9.073 -0.983 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.299 -6.439 -0.137 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.591 -6.903 1.633 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.748 -8.241 1.440 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.113 -8.373 0.751 1.00 0.00 H new ATOM 333 N LEU A 21 -1.973 -6.388 -2.186 1.00 0.00 N ATOM 334 CA LEU A 21 -1.213 -5.430 -3.009 1.00 0.00 C ATOM 335 C LEU A 21 -2.115 -4.704 -4.024 1.00 0.00 C ATOM 336 O LEU A 21 -2.117 -3.479 -4.036 1.00 0.00 O ATOM 337 CB LEU A 21 -0.104 -6.189 -3.729 1.00 0.00 C ATOM 338 CG LEU A 21 1.086 -5.308 -4.101 1.00 0.00 C ATOM 339 CD1 LEU A 21 2.267 -6.244 -4.282 1.00 0.00 C ATOM 340 CD2 LEU A 21 0.875 -4.544 -5.410 1.00 0.00 C ATOM 0 H LEU A 21 -2.148 -7.280 -2.648 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.789 -4.664 -2.360 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.241 -7.004 -3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.510 -6.640 -4.634 1.00 0.00 H new ATOM 0 HG LEU A 21 1.235 -4.564 -3.318 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.151 -5.666 -4.550 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.453 -6.780 -3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.046 -6.959 -5.075 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.754 -3.935 -5.622 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.719 -5.252 -6.224 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.001 -3.899 -5.318 1.00 0.00 H new ATOM 352 N GLY A 22 -2.902 -5.453 -4.814 1.00 0.00 N ATOM 353 CA GLY A 22 -3.871 -4.870 -5.775 1.00 0.00 C ATOM 354 C GLY A 22 -4.851 -3.894 -5.096 1.00 0.00 C ATOM 355 O GLY A 22 -4.953 -2.729 -5.477 1.00 0.00 O ATOM 0 H GLY A 22 -2.890 -6.473 -4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.329 -4.348 -6.563 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.433 -5.672 -6.253 1.00 0.00 H new ATOM 359 N GLY A 23 -5.397 -4.367 -3.970 1.00 0.00 N ATOM 360 CA GLY A 23 -6.242 -3.567 -3.063 1.00 0.00 C ATOM 361 C GLY A 23 -5.472 -2.411 -2.407 1.00 0.00 C ATOM 362 O GLY A 23 -5.984 -1.295 -2.365 1.00 0.00 O ATOM 0 H GLY A 23 -5.265 -5.328 -3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.088 -3.165 -3.620 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.650 -4.214 -2.287 1.00 0.00 H new ATOM 366 N HIS A 24 -4.213 -2.651 -2.020 1.00 0.00 N ATOM 367 CA HIS A 24 -3.426 -1.630 -1.348 1.00 0.00 C ATOM 368 C HIS A 24 -3.062 -0.526 -2.342 1.00 0.00 C ATOM 369 O HIS A 24 -2.948 0.640 -1.966 1.00 0.00 O ATOM 370 CB HIS A 24 -2.200 -2.249 -0.674 1.00 0.00 C ATOM 371 CG HIS A 24 -1.194 -1.235 -0.181 1.00 0.00 C ATOM 372 ND1 HIS A 24 -0.514 -0.258 -0.848 1.00 0.00 N flip ATOM 373 CD2 HIS A 24 -0.791 -1.159 1.141 1.00 0.00 C flip ATOM 374 CE1 HIS A 24 0.260 0.381 0.020 1.00 0.00 C flip ATOM 375 NE2 HIS A 24 0.091 -0.177 1.253 1.00 0.00 N flip ATOM 0 H HIS A 24 -3.728 -3.537 -2.162 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.016 -1.174 -0.553 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -2.529 -2.858 0.168 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.709 -2.919 -1.380 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.137 -1.792 1.944 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.916 1.207 -0.212 1.00 0.00 H new ATOM 0 HE2 HIS A 24 0.561 0.111 2.111 1.00 0.00 H new ATOM 383 N MET A 25 -2.837 -0.897 -3.606 1.00 0.00 N ATOM 384 CA MET A 25 -2.642 0.048 -4.724 1.00 0.00 C ATOM 385 C MET A 25 -3.897 0.891 -4.987 1.00 0.00 C ATOM 386 O MET A 25 -3.810 2.103 -5.151 1.00 0.00 O ATOM 387 CB MET A 25 -2.268 -0.678 -6.020 1.00 0.00 C ATOM 388 CG MET A 25 -1.195 0.123 -6.761 1.00 0.00 C ATOM 389 SD MET A 25 -1.503 0.377 -8.545 1.00 0.00 S ATOM 390 CE MET A 25 -2.472 1.868 -8.467 1.00 0.00 C ATOM 0 H MET A 25 -2.783 -1.875 -3.892 1.00 0.00 H new ATOM 0 HA MET A 25 -1.824 0.702 -4.422 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.900 -1.679 -5.796 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.149 -0.796 -6.651 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.098 1.098 -6.283 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.239 -0.386 -6.643 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.752 2.173 -9.475 1.00 0.00 H new ATOM 0 HE2 MET A 25 -3.372 1.687 -7.880 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.886 2.659 -7.998 1.00 0.00 H new ATOM 400 N ASN A 26 -5.051 0.227 -4.993 1.00 0.00 N ATOM 401 CA ASN A 26 -6.356 0.896 -5.153 1.00 0.00 C ATOM 402 C ASN A 26 -6.684 1.859 -3.993 1.00 0.00 C ATOM 403 O ASN A 26 -7.323 2.882 -4.218 1.00 0.00 O ATOM 404 CB ASN A 26 -7.448 -0.162 -5.335 1.00 0.00 C ATOM 405 CG ASN A 26 -8.703 0.445 -5.968 1.00 0.00 C ATOM 406 OD1 ASN A 26 -9.684 0.768 -5.317 1.00 0.00 O ATOM 407 ND2 ASN A 26 -8.711 0.539 -7.279 1.00 0.00 N ATOM 0 H ASN A 26 -5.116 -0.785 -4.888 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.307 1.521 -6.044 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.074 -0.970 -5.964 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.699 -0.600 -4.369 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.541 0.884 -7.761 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.887 0.267 -7.815 1.00 0.00 H new ATOM 414 N VAL A 27 -6.232 1.520 -2.783 1.00 0.00 N ATOM 415 CA VAL A 27 -6.346 2.407 -1.605 1.00 0.00 C ATOM 416 C VAL A 27 -5.491 3.696 -1.681 1.00 0.00 C ATOM 417 O VAL A 27 -5.555 4.524 -0.770 1.00 0.00 O ATOM 418 CB VAL A 27 -6.183 1.594 -0.298 1.00 0.00 C ATOM 419 CG1 VAL A 27 -4.766 1.516 0.285 1.00 0.00 C ATOM 420 CG2 VAL A 27 -7.176 2.086 0.756 1.00 0.00 C ATOM 0 H VAL A 27 -5.777 0.629 -2.585 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.359 2.810 -1.603 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.401 0.566 -0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.780 0.921 1.198 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.099 1.051 -0.441 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.410 2.521 0.513 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.052 1.507 1.671 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.992 3.140 0.966 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.193 1.963 0.383 1.00 0.00 H new ATOM 430 N HIS A 28 -4.571 3.776 -2.653 1.00 0.00 N ATOM 431 CA HIS A 28 -3.786 4.981 -2.860 1.00 0.00 C ATOM 432 C HIS A 28 -4.714 6.142 -3.221 1.00 0.00 C ATOM 433 O HIS A 28 -5.917 5.950 -3.394 1.00 0.00 O ATOM 434 CB HIS A 28 -2.696 4.746 -3.907 1.00 0.00 C ATOM 435 CG HIS A 28 -1.599 3.812 -3.453 1.00 0.00 C ATOM 436 ND1 HIS A 28 -0.844 2.917 -4.153 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 -1.180 3.730 -2.136 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 -0.007 2.325 -3.311 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 -0.214 2.828 -2.059 1.00 0.00 N flip ATOM 0 H HIS A 28 -4.359 3.018 -3.302 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.271 5.247 -1.937 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -3.154 4.340 -4.809 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.254 5.705 -4.178 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -0.912 2.734 -5.154 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.574 4.305 -1.311 1.00 0.00 H new ATOM 0 HE1 HIS A 28 0.719 1.569 -3.573 1.00 0.00 H new