USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 16 SER OG : rot -150:sc= -0.289 USER MOD Set 1.2: A 23 MET CE :methyl -108:sc= -0.486 (180deg=-2.35!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0568 K(o=-0.057,f=-1.4!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 23:sc= -0.226 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.105 X(o=-0.11,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 140:sc= 0.996 USER MOD Single : A 38 GLN : amide:sc= 0.071 X(o=0.071,f=-0.35) USER MOD Single : A 39 ASN : amide:sc= -0.375 X(o=-0.37,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 1.406 -2.501 -3.589 1.00 0.00 N ATOM 93 CA GLY A 12 1.308 -1.110 -3.997 1.00 0.00 C ATOM 94 C GLY A 12 -0.046 -0.802 -4.602 1.00 0.00 C ATOM 95 O GLY A 12 -0.144 -0.101 -5.608 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.478 -0.464 -3.135 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.091 -0.887 -4.722 1.00 0.00 H new ATOM 99 N ARG A 13 -1.086 -1.358 -3.993 1.00 0.00 N ATOM 100 CA ARG A 13 -2.452 -1.179 -4.473 1.00 0.00 C ATOM 101 C ARG A 13 -3.273 -0.282 -3.550 1.00 0.00 C ATOM 102 O ARG A 13 -2.800 0.167 -2.506 1.00 0.00 O ATOM 103 CB ARG A 13 -3.144 -2.535 -4.557 1.00 0.00 C ATOM 104 CG ARG A 13 -3.719 -2.980 -3.223 1.00 0.00 C ATOM 105 CD ARG A 13 -3.343 -4.416 -2.892 1.00 0.00 C ATOM 106 NE ARG A 13 -3.976 -4.879 -1.660 1.00 0.00 N ATOM 107 CZ ARG A 13 -3.536 -5.910 -0.941 1.00 0.00 C ATOM 108 NH1 ARG A 13 -2.464 -6.590 -1.330 1.00 0.00 N ATOM 109 NH2 ARG A 13 -4.169 -6.263 0.169 1.00 0.00 N ATOM 0 H ARG A 13 -1.009 -1.941 -3.160 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.390 -0.706 -5.453 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.944 -2.485 -5.295 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.432 -3.281 -4.909 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.358 -2.320 -2.434 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.805 -2.886 -3.246 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.636 -5.066 -3.716 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.260 -4.494 -2.794 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.804 -4.383 -1.331 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.973 -6.324 -2.183 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.131 -7.379 -0.775 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.993 -5.745 0.473 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.832 -7.053 0.719 1.00 0.00 H new ATOM 123 N ALA A 14 -4.529 -0.077 -3.934 1.00 0.00 N ATOM 124 CA ALA A 14 -5.465 0.706 -3.141 1.00 0.00 C ATOM 125 C ALA A 14 -6.878 0.580 -3.699 1.00 0.00 C ATOM 126 O ALA A 14 -7.063 0.301 -4.884 1.00 0.00 O ATOM 127 CB ALA A 14 -5.041 2.164 -3.066 1.00 0.00 C ATOM 0 H ALA A 14 -4.923 -0.447 -4.799 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.459 0.308 -2.126 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.761 2.722 -2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.055 2.233 -2.606 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.003 2.584 -4.071 1.00 0.00 H new ATOM 133 N TYR A 15 -7.873 0.787 -2.842 1.00 0.00 N ATOM 134 CA TYR A 15 -9.271 0.699 -3.254 1.00 0.00 C ATOM 135 C TYR A 15 -10.011 1.991 -2.922 1.00 0.00 C ATOM 136 O TYR A 15 -10.062 2.406 -1.763 1.00 0.00 O ATOM 137 CB TYR A 15 -9.956 -0.486 -2.569 1.00 0.00 C ATOM 138 CG TYR A 15 -11.425 -0.616 -2.907 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.834 -1.125 -4.132 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.402 -0.226 -2.000 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.175 -1.244 -4.445 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.745 -0.341 -2.304 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.127 -0.850 -3.527 1.00 0.00 C ATOM 144 OH TYR A 15 -15.463 -0.965 -3.834 1.00 0.00 O ATOM 0 H TYR A 15 -7.738 1.017 -1.858 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.299 0.548 -4.333 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.444 -1.405 -2.854 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.848 -0.382 -1.489 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.091 -1.433 -4.853 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.107 0.174 -1.041 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.476 -1.643 -5.402 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.492 -0.034 -1.587 1.00 0.00 H new ATOM 0 HH TYR A 15 -16.001 -0.645 -3.080 1.00 0.00 H new ATOM 154 N SER A 16 -10.580 2.627 -3.942 1.00 0.00 N ATOM 155 CA SER A 16 -11.310 3.875 -3.749 1.00 0.00 C ATOM 156 C SER A 16 -12.810 3.621 -3.656 1.00 0.00 C ATOM 157 O SER A 16 -13.453 3.269 -4.644 1.00 0.00 O ATOM 158 CB SER A 16 -11.019 4.853 -4.893 1.00 0.00 C ATOM 159 OG SER A 16 -10.130 4.283 -5.838 1.00 0.00 O ATOM 0 H SER A 16 -10.550 2.300 -4.908 1.00 0.00 H new ATOM 0 HA SER A 16 -10.973 4.316 -2.811 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.951 5.128 -5.386 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.588 5.770 -4.491 1.00 0.00 H new ATOM 0 HG SER A 16 -9.597 4.992 -6.255 1.00 0.00 H new ATOM 165 N GLN A 17 -13.363 3.806 -2.462 1.00 0.00 N ATOM 166 CA GLN A 17 -14.787 3.600 -2.247 1.00 0.00 C ATOM 167 C GLN A 17 -15.603 4.613 -3.043 1.00 0.00 C ATOM 168 O GLN A 17 -16.736 4.340 -3.438 1.00 0.00 O ATOM 169 CB GLN A 17 -15.124 3.700 -0.757 1.00 0.00 C ATOM 170 CG GLN A 17 -15.352 2.351 -0.094 1.00 0.00 C ATOM 171 CD GLN A 17 -15.282 2.426 1.418 1.00 0.00 C ATOM 172 OE1 GLN A 17 -14.570 3.261 1.978 1.00 0.00 O ATOM 173 NE2 GLN A 17 -16.020 1.550 2.089 1.00 0.00 N ATOM 0 H GLN A 17 -12.847 4.097 -1.632 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.044 2.600 -2.596 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.313 4.216 -0.243 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.018 4.311 -0.635 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -16.327 1.965 -0.390 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.606 1.643 -0.454 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -16.595 0.876 1.585 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -16.012 1.551 3.109 1.00 0.00 H new ATOM 182 N ASP A 18 -15.012 5.776 -3.282 1.00 0.00 N ATOM 183 CA ASP A 18 -15.678 6.827 -4.040 1.00 0.00 C ATOM 184 C ASP A 18 -15.972 6.350 -5.457 1.00 0.00 C ATOM 185 O ASP A 18 -17.119 6.368 -5.906 1.00 0.00 O ATOM 186 CB ASP A 18 -14.812 8.088 -4.078 1.00 0.00 C ATOM 187 CG ASP A 18 -15.190 9.080 -2.996 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.259 9.714 -3.118 1.00 0.00 O ATOM 189 OD2 ASP A 18 -14.415 9.224 -2.025 1.00 0.00 O ATOM 0 H ASP A 18 -14.073 6.016 -2.962 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.620 7.066 -3.547 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.764 7.810 -3.963 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.910 8.564 -5.054 1.00 0.00 H new ATOM 194 N LEU A 19 -14.928 5.913 -6.153 1.00 0.00 N ATOM 195 CA LEU A 19 -15.066 5.420 -7.515 1.00 0.00 C ATOM 196 C LEU A 19 -15.655 4.015 -7.524 1.00 0.00 C ATOM 197 O LEU A 19 -16.265 3.591 -8.507 1.00 0.00 O ATOM 198 CB LEU A 19 -13.710 5.422 -8.222 1.00 0.00 C ATOM 199 CG LEU A 19 -13.108 6.806 -8.467 1.00 0.00 C ATOM 200 CD1 LEU A 19 -12.228 7.222 -7.298 1.00 0.00 C ATOM 201 CD2 LEU A 19 -12.315 6.819 -9.764 1.00 0.00 C ATOM 0 H LEU A 19 -13.974 5.891 -5.793 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.745 6.085 -8.049 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.007 4.837 -7.628 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.817 4.914 -9.181 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.923 7.525 -8.554 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.809 8.209 -7.491 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -12.825 7.253 -6.386 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.419 6.502 -7.177 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.894 7.812 -9.923 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.509 6.088 -9.705 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.973 6.567 -10.595 1.00 0.00 H new ATOM 213 N GLY A 20 -15.467 3.297 -6.423 1.00 0.00 N ATOM 214 CA GLY A 20 -15.981 1.945 -6.319 1.00 0.00 C ATOM 215 C GLY A 20 -15.215 0.966 -7.185 1.00 0.00 C ATOM 216 O GLY A 20 -15.806 0.241 -7.985 1.00 0.00 O ATOM 0 H GLY A 20 -14.966 3.628 -5.598 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.933 1.620 -5.280 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.032 1.936 -6.608 1.00 0.00 H new ATOM 220 N LYS A 21 -13.894 0.943 -7.029 1.00 0.00 N ATOM 221 CA LYS A 21 -13.051 0.043 -7.809 1.00 0.00 C ATOM 222 C LYS A 21 -11.641 -0.028 -7.234 1.00 0.00 C ATOM 223 O LYS A 21 -11.268 0.774 -6.378 1.00 0.00 O ATOM 224 CB LYS A 21 -12.996 0.502 -9.267 1.00 0.00 C ATOM 225 CG LYS A 21 -12.677 1.979 -9.426 1.00 0.00 C ATOM 226 CD LYS A 21 -12.267 2.311 -10.852 1.00 0.00 C ATOM 227 CE LYS A 21 -13.450 2.238 -11.802 1.00 0.00 C ATOM 228 NZ LYS A 21 -13.336 3.228 -12.909 1.00 0.00 N ATOM 0 H LYS A 21 -13.386 1.535 -6.372 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.490 -0.954 -7.762 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.243 -0.083 -9.796 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.954 0.292 -9.742 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.549 2.572 -9.150 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.874 2.254 -8.742 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.834 3.311 -10.884 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.492 1.618 -11.180 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.519 1.233 -12.219 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.372 2.417 -11.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.163 3.146 -13.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.296 4.189 -12.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.470 3.042 -13.454 1.00 0.00 H new ATOM 242 N CYS A 22 -10.859 -0.993 -7.711 1.00 0.00 N ATOM 243 CA CYS A 22 -9.488 -1.166 -7.244 1.00 0.00 C ATOM 244 C CYS A 22 -8.491 -0.642 -8.271 1.00 0.00 C ATOM 245 O CYS A 22 -8.764 -0.623 -9.471 1.00 0.00 O ATOM 246 CB CYS A 22 -9.202 -2.643 -6.952 1.00 0.00 C ATOM 247 SG CYS A 22 -7.557 -2.953 -6.224 1.00 0.00 S ATOM 0 H CYS A 22 -11.152 -1.666 -8.420 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.374 -0.592 -6.324 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.965 -3.023 -6.273 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.290 -3.209 -7.879 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.127 -1.871 -5.646 1.00 0.00 H new ATOM 252 N MET A 23 -7.332 -0.224 -7.783 1.00 0.00 N ATOM 253 CA MET A 23 -6.271 0.301 -8.636 1.00 0.00 C ATOM 254 C MET A 23 -4.921 0.092 -7.961 1.00 0.00 C ATOM 255 O MET A 23 -4.780 -0.776 -7.100 1.00 0.00 O ATOM 256 CB MET A 23 -6.500 1.789 -8.959 1.00 0.00 C ATOM 257 CG MET A 23 -7.674 2.413 -8.243 1.00 0.00 C ATOM 258 SD MET A 23 -9.210 2.311 -9.183 1.00 0.00 S ATOM 259 CE MET A 23 -9.597 4.047 -9.389 1.00 0.00 C ATOM 0 H MET A 23 -7.099 -0.238 -6.790 1.00 0.00 H new ATOM 0 HA MET A 23 -6.283 -0.242 -9.581 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.598 2.346 -8.705 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.648 1.896 -10.034 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.810 1.919 -7.281 1.00 0.00 H new ATOM 0 HG3 MET A 23 -7.451 3.459 -8.035 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.447 4.308 -8.758 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.734 4.649 -9.102 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.845 4.243 -10.432 1.00 0.00 H new ATOM 269 N GLU A 24 -3.931 0.877 -8.353 1.00 0.00 N ATOM 270 CA GLU A 24 -2.599 0.750 -7.773 1.00 0.00 C ATOM 271 C GLU A 24 -2.201 1.994 -6.995 1.00 0.00 C ATOM 272 O GLU A 24 -2.219 3.102 -7.526 1.00 0.00 O ATOM 273 CB GLU A 24 -1.559 0.465 -8.864 1.00 0.00 C ATOM 274 CG GLU A 24 -0.722 1.663 -9.262 1.00 0.00 C ATOM 275 CD GLU A 24 0.153 1.391 -10.470 1.00 0.00 C ATOM 276 OE1 GLU A 24 0.383 0.204 -10.782 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.608 2.367 -11.104 1.00 0.00 O ATOM 0 H GLU A 24 -4.020 1.603 -9.064 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.630 -0.088 -7.077 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.895 -0.327 -8.517 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.073 0.087 -9.748 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.380 2.505 -9.477 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.093 1.957 -8.422 1.00 0.00 H new ATOM 284 N CYS A 25 -1.805 1.804 -5.744 1.00 0.00 N ATOM 285 CA CYS A 25 -1.367 2.914 -4.920 1.00 0.00 C ATOM 286 C CYS A 25 -0.237 3.649 -5.624 1.00 0.00 C ATOM 287 O CYS A 25 -0.077 4.860 -5.475 1.00 0.00 O ATOM 288 CB CYS A 25 -0.925 2.406 -3.543 1.00 0.00 C ATOM 289 SG CYS A 25 0.132 3.553 -2.600 1.00 0.00 S ATOM 0 H CYS A 25 -1.779 0.895 -5.282 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.193 3.609 -4.770 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.814 2.186 -2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.388 1.466 -3.674 1.00 0.00 H new ATOM 294 N SER A 26 0.520 2.909 -6.425 1.00 0.00 N ATOM 295 CA SER A 26 1.605 3.494 -7.189 1.00 0.00 C ATOM 296 C SER A 26 1.050 4.551 -8.137 1.00 0.00 C ATOM 297 O SER A 26 1.778 5.435 -8.589 1.00 0.00 O ATOM 298 CB SER A 26 2.352 2.414 -7.977 1.00 0.00 C ATOM 299 OG SER A 26 3.634 2.173 -7.423 1.00 0.00 O ATOM 0 H SER A 26 0.400 1.905 -6.559 1.00 0.00 H new ATOM 0 HA SER A 26 2.309 3.962 -6.501 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.772 1.491 -7.975 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.454 2.724 -9.017 1.00 0.00 H new ATOM 0 HG SER A 26 4.090 1.478 -7.943 1.00 0.00 H new ATOM 305 N VAL A 27 -0.255 4.461 -8.430 1.00 0.00 N ATOM 306 CA VAL A 27 -0.901 5.430 -9.321 1.00 0.00 C ATOM 307 C VAL A 27 -0.524 6.858 -8.934 1.00 0.00 C ATOM 308 O VAL A 27 -0.424 7.740 -9.786 1.00 0.00 O ATOM 309 CB VAL A 27 -2.446 5.287 -9.307 1.00 0.00 C ATOM 310 CG1 VAL A 27 -3.123 6.572 -9.772 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.886 4.116 -10.171 1.00 0.00 C ATOM 0 H VAL A 27 -0.875 3.737 -8.068 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.544 5.219 -10.329 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.752 5.095 -8.279 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.205 6.441 -9.752 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.844 7.391 -9.109 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.805 6.804 -10.788 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.973 4.034 -10.147 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.557 4.277 -11.198 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.444 3.196 -9.789 1.00 0.00 H new ATOM 321 N CYS A 28 -0.322 7.070 -7.642 1.00 0.00 N ATOM 322 CA CYS A 28 0.039 8.378 -7.126 1.00 0.00 C ATOM 323 C CYS A 28 1.444 8.366 -6.529 1.00 0.00 C ATOM 324 O CYS A 28 2.097 7.326 -6.472 1.00 0.00 O ATOM 325 CB CYS A 28 -0.979 8.834 -6.076 1.00 0.00 C ATOM 326 SG CYS A 28 -0.939 7.877 -4.524 1.00 0.00 S ATOM 0 H CYS A 28 -0.403 6.346 -6.929 1.00 0.00 H new ATOM 0 HA CYS A 28 0.031 9.083 -7.957 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.800 9.884 -5.846 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.979 8.768 -6.504 1.00 0.00 H new ATOM 331 N LYS A 29 1.900 9.534 -6.083 1.00 0.00 N ATOM 332 CA LYS A 29 3.227 9.659 -5.491 1.00 0.00 C ATOM 333 C LYS A 29 3.219 10.665 -4.343 1.00 0.00 C ATOM 334 O LYS A 29 3.747 10.394 -3.265 1.00 0.00 O ATOM 335 CB LYS A 29 4.244 10.085 -6.551 1.00 0.00 C ATOM 336 CG LYS A 29 4.387 9.089 -7.690 1.00 0.00 C ATOM 337 CD LYS A 29 5.332 9.603 -8.765 1.00 0.00 C ATOM 338 CE LYS A 29 5.771 8.487 -9.700 1.00 0.00 C ATOM 339 NZ LYS A 29 5.039 8.529 -10.997 1.00 0.00 N ATOM 0 H LYS A 29 1.371 10.405 -6.121 1.00 0.00 H new ATOM 0 HA LYS A 29 3.513 8.685 -5.094 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.948 11.051 -6.959 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.215 10.224 -6.076 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.758 8.141 -7.301 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.408 8.893 -8.128 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.839 10.388 -9.339 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.208 10.053 -8.297 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.842 8.568 -9.885 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.603 7.523 -9.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.367 7.752 -11.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.019 8.426 -10.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.220 9.438 -11.468 1.00 0.00 H new ATOM 353 N ASN A 30 2.617 11.826 -4.582 1.00 0.00 N ATOM 354 CA ASN A 30 2.541 12.870 -3.567 1.00 0.00 C ATOM 355 C ASN A 30 1.163 12.895 -2.913 1.00 0.00 C ATOM 356 O ASN A 30 1.012 12.532 -1.746 1.00 0.00 O ATOM 357 CB ASN A 30 2.852 14.236 -4.184 1.00 0.00 C ATOM 358 CG ASN A 30 2.846 15.350 -3.156 1.00 0.00 C ATOM 359 OD1 ASN A 30 2.162 16.361 -3.323 1.00 0.00 O ATOM 360 ND2 ASN A 30 3.610 15.173 -2.085 1.00 0.00 N ATOM 0 H ASN A 30 2.175 12.067 -5.469 1.00 0.00 H new ATOM 0 HA ASN A 30 3.283 12.649 -2.799 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.827 14.199 -4.669 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.118 14.457 -4.959 1.00 0.00 H new ATOM 0 HD21 ASN A 30 3.646 15.890 -1.360 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.161 14.320 -1.987 1.00 0.00 H new ATOM 367 N SER A 31 0.161 13.326 -3.672 1.00 0.00 N ATOM 368 CA SER A 31 -1.204 13.397 -3.166 1.00 0.00 C ATOM 369 C SER A 31 -2.208 12.995 -4.243 1.00 0.00 C ATOM 370 O SER A 31 -2.961 12.036 -4.076 1.00 0.00 O ATOM 371 CB SER A 31 -1.513 14.810 -2.667 1.00 0.00 C ATOM 372 OG SER A 31 -2.875 14.935 -2.297 1.00 0.00 O ATOM 0 H SER A 31 0.269 13.631 -4.639 1.00 0.00 H new ATOM 0 HA SER A 31 -1.292 12.698 -2.335 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.878 15.044 -1.812 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.277 15.534 -3.447 1.00 0.00 H new ATOM 0 HG SER A 31 -3.046 15.847 -1.980 1.00 0.00 H new ATOM 378 N GLU A 32 -2.210 13.732 -5.349 1.00 0.00 N ATOM 379 CA GLU A 32 -3.120 13.451 -6.453 1.00 0.00 C ATOM 380 C GLU A 32 -4.574 13.577 -6.004 1.00 0.00 C ATOM 381 O GLU A 32 -4.852 13.794 -4.825 1.00 0.00 O ATOM 382 CB GLU A 32 -2.865 12.046 -7.004 1.00 0.00 C ATOM 383 CG GLU A 32 -3.256 11.884 -8.464 1.00 0.00 C ATOM 384 CD GLU A 32 -2.215 11.126 -9.266 1.00 0.00 C ATOM 385 OE1 GLU A 32 -1.050 11.572 -9.299 1.00 0.00 O ATOM 386 OE2 GLU A 32 -2.568 10.086 -9.861 1.00 0.00 O ATOM 0 H GLU A 32 -1.592 14.528 -5.504 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.936 14.183 -7.240 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.807 11.807 -6.891 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.420 11.324 -6.406 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.209 11.359 -8.525 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.405 12.868 -8.908 1.00 0.00 H new ATOM 393 N LYS A 33 -5.496 13.438 -6.951 1.00 0.00 N ATOM 394 CA LYS A 33 -6.921 13.536 -6.652 1.00 0.00 C ATOM 395 C LYS A 33 -7.521 12.154 -6.416 1.00 0.00 C ATOM 396 O LYS A 33 -8.641 11.869 -6.842 1.00 0.00 O ATOM 397 CB LYS A 33 -7.656 14.239 -7.795 1.00 0.00 C ATOM 398 CG LYS A 33 -6.934 15.469 -8.320 1.00 0.00 C ATOM 399 CD LYS A 33 -7.441 15.869 -9.696 1.00 0.00 C ATOM 400 CE LYS A 33 -6.359 16.562 -10.509 1.00 0.00 C ATOM 401 NZ LYS A 33 -6.407 16.174 -11.945 1.00 0.00 N ATOM 0 H LYS A 33 -5.282 13.257 -7.932 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.038 14.123 -5.741 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.796 13.533 -8.614 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.649 14.530 -7.452 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.073 16.297 -7.625 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.863 15.270 -8.369 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.787 14.983 -10.229 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.299 16.533 -9.590 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.475 17.642 -10.421 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.381 16.312 -10.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.653 16.668 -12.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.271 15.147 -12.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.331 16.435 -12.345 1.00 0.00 H new ATOM 415 N SER A 34 -6.766 11.297 -5.736 1.00 0.00 N ATOM 416 CA SER A 34 -7.216 9.942 -5.443 1.00 0.00 C ATOM 417 C SER A 34 -7.361 9.726 -3.941 1.00 0.00 C ATOM 418 O SER A 34 -6.393 9.843 -3.190 1.00 0.00 O ATOM 419 CB SER A 34 -6.232 8.924 -6.021 1.00 0.00 C ATOM 420 OG SER A 34 -5.025 8.904 -5.278 1.00 0.00 O ATOM 0 H SER A 34 -5.837 11.518 -5.377 1.00 0.00 H new ATOM 0 HA SER A 34 -8.193 9.803 -5.906 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.684 7.932 -6.014 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.019 9.170 -7.061 1.00 0.00 H new ATOM 0 HG SER A 34 -4.717 7.979 -5.178 1.00 0.00 H new ATOM 426 N ASP A 35 -8.577 9.401 -3.510 1.00 0.00 N ATOM 427 CA ASP A 35 -8.848 9.155 -2.097 1.00 0.00 C ATOM 428 C ASP A 35 -8.622 7.684 -1.749 1.00 0.00 C ATOM 429 O ASP A 35 -9.061 7.211 -0.702 1.00 0.00 O ATOM 430 CB ASP A 35 -10.286 9.551 -1.756 1.00 0.00 C ATOM 431 CG ASP A 35 -10.578 11.002 -2.080 1.00 0.00 C ATOM 432 OD1 ASP A 35 -10.277 11.872 -1.235 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.109 11.271 -3.178 1.00 0.00 O ATOM 0 H ASP A 35 -9.390 9.302 -4.119 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.160 9.762 -1.509 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.976 8.912 -2.307 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.467 9.375 -0.696 1.00 0.00 H new ATOM 438 N PHE A 36 -7.952 6.962 -2.643 1.00 0.00 N ATOM 439 CA PHE A 36 -7.684 5.546 -2.444 1.00 0.00 C ATOM 440 C PHE A 36 -6.234 5.288 -2.084 1.00 0.00 C ATOM 441 O PHE A 36 -5.907 4.237 -1.534 1.00 0.00 O ATOM 442 CB PHE A 36 -8.110 4.773 -3.698 1.00 0.00 C ATOM 443 CG PHE A 36 -6.994 4.412 -4.631 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.021 5.335 -4.979 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.921 3.137 -5.155 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.995 4.984 -5.835 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.900 2.780 -6.005 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.936 3.702 -6.346 1.00 0.00 C ATOM 0 H PHE A 36 -7.584 7.340 -3.516 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.269 5.192 -1.595 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.614 3.858 -3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.840 5.370 -4.244 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.065 6.337 -4.578 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.676 2.410 -4.894 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.242 5.710 -6.104 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.855 1.778 -6.404 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.134 3.423 -7.013 1.00 0.00 H new ATOM 458 N CYS A 37 -5.366 6.253 -2.345 1.00 0.00 N ATOM 459 CA CYS A 37 -3.968 6.093 -1.992 1.00 0.00 C ATOM 460 C CYS A 37 -3.819 5.944 -0.482 1.00 0.00 C ATOM 461 O CYS A 37 -2.718 5.724 0.024 1.00 0.00 O ATOM 462 CB CYS A 37 -3.134 7.266 -2.508 1.00 0.00 C ATOM 463 SG CYS A 37 -2.852 7.234 -4.309 1.00 0.00 S ATOM 0 H CYS A 37 -5.601 7.139 -2.792 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.595 5.186 -2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.634 8.198 -2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.170 7.266 -1.999 1.00 0.00 H new ATOM 468 N GLN A 38 -4.942 6.023 0.234 1.00 0.00 N ATOM 469 CA GLN A 38 -4.932 5.854 1.676 1.00 0.00 C ATOM 470 C GLN A 38 -4.945 4.372 2.014 1.00 0.00 C ATOM 471 O GLN A 38 -4.584 3.964 3.118 1.00 0.00 O ATOM 472 CB GLN A 38 -6.147 6.527 2.305 1.00 0.00 C ATOM 473 CG GLN A 38 -7.434 6.350 1.514 1.00 0.00 C ATOM 474 CD GLN A 38 -8.635 6.097 2.404 1.00 0.00 C ATOM 475 OE1 GLN A 38 -8.581 5.278 3.321 1.00 0.00 O ATOM 476 NE2 GLN A 38 -9.729 6.803 2.138 1.00 0.00 N ATOM 0 H GLN A 38 -5.863 6.202 -0.165 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.029 6.318 2.074 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.292 6.127 3.308 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.943 7.592 2.413 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.613 7.242 0.914 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.318 5.517 0.821 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.730 7.472 1.368 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.568 6.676 2.704 1.00 0.00 H new ATOM 485 N ASN A 39 -5.369 3.577 1.042 1.00 0.00 N ATOM 486 CA ASN A 39 -5.442 2.131 1.204 1.00 0.00 C ATOM 487 C ASN A 39 -4.047 1.530 1.303 1.00 0.00 C ATOM 488 O ASN A 39 -3.802 0.632 2.108 1.00 0.00 O ATOM 489 CB ASN A 39 -6.205 1.509 0.036 1.00 0.00 C ATOM 490 CG ASN A 39 -7.160 0.420 0.482 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.242 0.701 0.998 1.00 0.00 O ATOM 492 ND2 ASN A 39 -6.766 -0.832 0.286 1.00 0.00 N ATOM 0 H ASN A 39 -5.670 3.912 0.127 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.975 1.914 2.130 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.763 2.287 -0.485 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.494 1.094 -0.679 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.368 -1.606 0.567 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -5.861 -1.020 -0.145 1.00 0.00 H new ATOM 499 N CYS A 40 -3.150 2.048 0.471 1.00 0.00 N ATOM 500 CA CYS A 40 -1.747 1.614 0.414 1.00 0.00 C ATOM 501 C CYS A 40 -1.302 0.905 1.698 1.00 0.00 C ATOM 502 O CYS A 40 -1.593 1.367 2.801 1.00 0.00 O ATOM 503 CB CYS A 40 -0.849 2.827 0.169 1.00 0.00 C ATOM 504 SG CYS A 40 0.574 2.504 -0.920 1.00 0.00 S ATOM 0 H CYS A 40 -3.373 2.790 -0.193 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.659 0.899 -0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.449 3.626 -0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.481 3.191 1.128 1.00 0.00 H new ATOM 509 N PRO A 41 -0.581 -0.224 1.570 1.00 0.00 N ATOM 510 CA PRO A 41 -0.097 -0.985 2.728 1.00 0.00 C ATOM 511 C PRO A 41 0.908 -0.195 3.560 1.00 0.00 C ATOM 512 O PRO A 41 1.736 0.540 3.019 1.00 0.00 O ATOM 513 CB PRO A 41 0.574 -2.212 2.103 1.00 0.00 C ATOM 514 CG PRO A 41 0.904 -1.802 0.710 1.00 0.00 C ATOM 515 CD PRO A 41 -0.177 -0.845 0.296 1.00 0.00 C ATOM 0 HA PRO A 41 -0.906 -1.233 3.415 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.471 -2.495 2.654 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.092 -3.075 2.113 1.00 0.00 H new ATOM 0 HG2 PRO A 41 1.884 -1.328 0.664 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.937 -2.666 0.046 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.191 -0.105 -0.414 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.010 -1.360 -0.183 1.00 0.00 H new