USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.566 X(o=-0.57,f=-0.31) USER MOD Single : A 14 HIS : no HD1:sc= -7.13! C(o=-7.1!,f=-4.9!) USER MOD Single : A 15 GLN : amide:sc= -3.08! K(o=-3.1!,f=-1.6) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -15.191 -1.177 -2.872 1.00 0.00 N ATOM 93 CA ASP A 7 -15.199 0.216 -2.458 1.00 0.00 C ATOM 94 C ASP A 7 -16.153 1.006 -3.357 1.00 0.00 C ATOM 95 O ASP A 7 -17.323 1.182 -3.023 1.00 0.00 O ATOM 96 CB ASP A 7 -13.806 0.837 -2.586 1.00 0.00 C ATOM 97 CG ASP A 7 -13.105 1.131 -1.258 1.00 0.00 C ATOM 98 OD1 ASP A 7 -13.793 1.029 -0.220 1.00 0.00 O ATOM 99 OD2 ASP A 7 -11.898 1.451 -1.313 1.00 0.00 O ATOM 0 HA ASP A 7 -15.518 0.256 -1.416 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.177 0.165 -3.171 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.889 1.766 -3.149 1.00 0.00 H new ATOM 103 N SER A 8 -15.616 1.461 -4.479 1.00 0.00 N ATOM 104 CA SER A 8 -16.405 2.227 -5.430 1.00 0.00 C ATOM 105 C SER A 8 -16.733 3.603 -4.845 1.00 0.00 C ATOM 106 O SER A 8 -16.578 4.621 -5.520 1.00 0.00 O ATOM 107 CB SER A 8 -17.691 1.489 -5.800 1.00 0.00 C ATOM 108 OG SER A 8 -18.779 2.384 -6.015 1.00 0.00 O ATOM 0 H SER A 8 -14.644 1.314 -4.752 1.00 0.00 H new ATOM 0 HA SER A 8 -15.818 2.354 -6.339 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.524 0.899 -6.701 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.949 0.790 -5.005 1.00 0.00 H new ATOM 0 HG SER A 8 -19.581 1.873 -6.251 1.00 0.00 H new ATOM 113 N GLY A 9 -17.179 3.592 -3.599 1.00 0.00 N ATOM 114 CA GLY A 9 -17.531 4.826 -2.916 1.00 0.00 C ATOM 115 C GLY A 9 -16.281 5.538 -2.394 1.00 0.00 C ATOM 116 O GLY A 9 -16.372 6.399 -1.520 1.00 0.00 O ATOM 0 H GLY A 9 -17.305 2.747 -3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.070 5.483 -3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.203 4.608 -2.086 1.00 0.00 H new ATOM 120 N TYR A 10 -15.143 5.154 -2.955 1.00 0.00 N ATOM 121 CA TYR A 10 -13.877 5.746 -2.556 1.00 0.00 C ATOM 122 C TYR A 10 -12.736 5.255 -3.452 1.00 0.00 C ATOM 123 O TYR A 10 -11.834 6.020 -3.788 1.00 0.00 O ATOM 124 CB TYR A 10 -13.623 5.274 -1.122 1.00 0.00 C ATOM 125 CG TYR A 10 -14.743 4.406 -0.547 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.204 3.315 -1.254 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.291 4.713 0.682 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.257 2.497 -0.712 1.00 0.00 C ATOM 129 CE2 TYR A 10 -16.345 3.895 1.225 1.00 0.00 C ATOM 130 CZ TYR A 10 -16.776 2.828 0.501 1.00 0.00 C ATOM 131 OH TYR A 10 -17.772 2.055 1.014 1.00 0.00 O ATOM 0 H TYR A 10 -15.071 4.441 -3.681 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.919 6.832 -2.637 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.690 4.711 -1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.487 6.146 -0.482 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.774 3.074 -2.215 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.930 5.566 1.236 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.627 1.640 -1.256 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.783 4.124 2.185 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.045 2.409 1.886 1.00 0.00 H new ATOM 140 N GLU A 11 -12.816 3.982 -3.811 1.00 0.00 N ATOM 141 CA GLU A 11 -11.802 3.382 -4.662 1.00 0.00 C ATOM 142 C GLU A 11 -11.336 4.382 -5.720 1.00 0.00 C ATOM 143 O GLU A 11 -10.140 4.641 -5.849 1.00 0.00 O ATOM 144 CB GLU A 11 -12.323 2.098 -5.311 1.00 0.00 C ATOM 145 CG GLU A 11 -13.395 2.409 -6.357 1.00 0.00 C ATOM 146 CD GLU A 11 -13.979 1.122 -6.943 1.00 0.00 C ATOM 147 OE1 GLU A 11 -14.250 0.204 -6.138 1.00 0.00 O ATOM 148 OE2 GLU A 11 -14.142 1.084 -8.181 1.00 0.00 O ATOM 0 H GLU A 11 -13.566 3.350 -3.529 1.00 0.00 H new ATOM 0 HA GLU A 11 -10.946 3.116 -4.042 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -11.497 1.562 -5.779 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -12.736 1.441 -4.546 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -14.191 3.000 -5.903 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -12.965 3.014 -7.155 1.00 0.00 H new ATOM 153 N VAL A 12 -12.303 4.918 -6.449 1.00 0.00 N ATOM 154 CA VAL A 12 -12.006 5.884 -7.493 1.00 0.00 C ATOM 155 C VAL A 12 -11.452 7.161 -6.857 1.00 0.00 C ATOM 156 O VAL A 12 -10.521 7.767 -7.384 1.00 0.00 O ATOM 157 CB VAL A 12 -13.252 6.133 -8.346 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.327 6.868 -7.545 1.00 0.00 C ATOM 159 CG2 VAL A 12 -12.898 6.900 -9.622 1.00 0.00 C ATOM 0 H VAL A 12 -13.294 4.702 -6.338 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.241 5.497 -8.165 1.00 0.00 H new ATOM 0 HB VAL A 12 -13.657 5.164 -8.639 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.201 7.032 -8.175 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.610 6.268 -6.680 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.937 7.828 -7.208 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.801 7.064 -10.210 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.457 7.861 -9.358 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.183 6.322 -10.208 1.00 0.00 H new ATOM 169 N HIS A 13 -12.049 7.530 -5.734 1.00 0.00 N ATOM 170 CA HIS A 13 -11.627 8.724 -5.021 1.00 0.00 C ATOM 171 C HIS A 13 -10.197 8.537 -4.509 1.00 0.00 C ATOM 172 O HIS A 13 -9.277 9.212 -4.967 1.00 0.00 O ATOM 173 CB HIS A 13 -12.616 9.069 -3.905 1.00 0.00 C ATOM 174 CG HIS A 13 -13.432 10.312 -4.171 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.573 10.627 -3.453 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.261 11.313 -5.082 1.00 0.00 C ATOM 177 CE1 HIS A 13 -15.058 11.768 -3.920 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.244 12.191 -4.928 1.00 0.00 N ATOM 0 H HIS A 13 -12.821 7.024 -5.300 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.624 9.576 -5.701 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.292 8.227 -3.760 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.066 9.200 -2.973 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.462 11.380 -5.805 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.943 12.274 -3.564 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.370 13.043 -5.475 1.00 0.00 H new ATOM 186 N HIS A 14 -10.056 7.619 -3.563 1.00 0.00 N ATOM 187 CA HIS A 14 -8.754 7.334 -2.985 1.00 0.00 C ATOM 188 C HIS A 14 -7.670 7.505 -4.049 1.00 0.00 C ATOM 189 O HIS A 14 -6.673 8.190 -3.821 1.00 0.00 O ATOM 190 CB HIS A 14 -8.739 5.948 -2.339 1.00 0.00 C ATOM 191 CG HIS A 14 -7.870 5.853 -1.108 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.934 4.789 -0.225 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.917 6.699 -0.623 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.055 4.996 0.745 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.426 6.181 0.497 1.00 0.00 N ATOM 0 H HIS A 14 -10.822 7.063 -3.183 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.543 8.045 -2.187 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.759 5.671 -2.073 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.392 5.220 -3.073 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.613 7.632 -1.073 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.869 4.342 1.584 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.699 6.600 1.076 1.00 0.00 H new ATOM 203 N GLN A 15 -7.901 6.873 -5.191 1.00 0.00 N ATOM 204 CA GLN A 15 -6.956 6.947 -6.291 1.00 0.00 C ATOM 205 C GLN A 15 -6.538 8.399 -6.536 1.00 0.00 C ATOM 206 O GLN A 15 -5.512 8.656 -7.164 1.00 0.00 O ATOM 207 CB GLN A 15 -7.542 6.324 -7.560 1.00 0.00 C ATOM 208 CG GLN A 15 -8.176 7.392 -8.453 1.00 0.00 C ATOM 209 CD GLN A 15 -7.225 7.801 -9.580 1.00 0.00 C ATOM 210 OE1 GLN A 15 -7.069 7.114 -10.576 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.600 8.956 -9.367 1.00 0.00 N ATOM 0 H GLN A 15 -8.729 6.308 -5.377 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.069 6.375 -6.021 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.757 5.804 -8.110 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.290 5.579 -7.291 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.105 7.012 -8.877 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.433 8.266 -7.854 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.777 9.481 -8.511 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.944 9.316 -10.060 1.00 0.00 H new ATOM 218 N LYS A 16 -7.356 9.308 -6.029 1.00 0.00 N ATOM 219 CA LYS A 16 -7.085 10.728 -6.185 1.00 0.00 C ATOM 220 C LYS A 16 -5.582 10.936 -6.392 1.00 0.00 C ATOM 221 O LYS A 16 -5.170 11.635 -7.316 1.00 0.00 O ATOM 222 CB LYS A 16 -7.658 11.516 -5.004 1.00 0.00 C ATOM 223 CG LYS A 16 -7.543 13.023 -5.244 1.00 0.00 C ATOM 224 CD LYS A 16 -8.490 13.474 -6.358 1.00 0.00 C ATOM 225 CE LYS A 16 -9.878 13.798 -5.800 1.00 0.00 C ATOM 226 NZ LYS A 16 -10.515 14.876 -6.590 1.00 0.00 N ATOM 0 H LYS A 16 -8.207 9.090 -5.510 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.587 11.117 -7.071 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.704 11.246 -4.855 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.127 11.248 -4.091 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.775 13.560 -4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.516 13.275 -5.510 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.080 14.353 -6.855 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.571 12.690 -7.111 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.503 12.905 -5.822 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.795 14.104 -4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.456 15.084 -6.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.926 15.732 -6.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.612 14.571 -7.579 1.00 0.00 H new ATOM 236 N LEU A 17 -4.806 10.316 -5.515 1.00 0.00 N ATOM 237 CA LEU A 17 -3.358 10.425 -5.590 1.00 0.00 C ATOM 238 C LEU A 17 -2.734 9.060 -5.293 1.00 0.00 C ATOM 239 O LEU A 17 -1.587 8.806 -5.657 1.00 0.00 O ATOM 240 CB LEU A 17 -2.856 11.543 -4.674 1.00 0.00 C ATOM 241 CG LEU A 17 -2.437 12.841 -5.368 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.549 14.033 -4.416 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.034 12.714 -5.966 1.00 0.00 C ATOM 0 H LEU A 17 -5.152 9.737 -4.750 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.048 10.707 -6.596 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.641 11.776 -3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.005 11.166 -4.107 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.124 13.024 -6.194 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.245 14.942 -4.934 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.581 14.134 -4.080 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.901 13.873 -3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.760 13.650 -6.453 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.319 12.495 -5.173 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.022 11.907 -6.698 1.00 0.00 H new ATOM 254 N VAL A 18 -3.516 8.217 -4.634 1.00 0.00 N ATOM 255 CA VAL A 18 -3.053 6.884 -4.284 1.00 0.00 C ATOM 256 C VAL A 18 -2.406 6.236 -5.509 1.00 0.00 C ATOM 257 O VAL A 18 -1.208 5.958 -5.509 1.00 0.00 O ATOM 258 CB VAL A 18 -4.209 6.062 -3.712 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.715 4.717 -3.181 1.00 0.00 C ATOM 260 CG2 VAL A 18 -4.952 6.842 -2.625 1.00 0.00 C ATOM 0 H VAL A 18 -4.467 8.431 -4.333 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.293 6.936 -3.505 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.912 5.864 -4.521 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.557 4.153 -2.780 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.253 4.153 -3.992 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.982 4.884 -2.392 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.769 6.235 -2.235 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.263 7.085 -1.816 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.354 7.763 -3.048 1.00 0.00 H new ATOM 270 N PHE A 19 -3.229 6.014 -6.525 1.00 0.00 N ATOM 271 CA PHE A 19 -2.751 5.402 -7.753 1.00 0.00 C ATOM 272 C PHE A 19 -1.434 6.037 -8.206 1.00 0.00 C ATOM 273 O PHE A 19 -0.728 5.478 -9.044 1.00 0.00 O ATOM 274 CB PHE A 19 -3.818 5.654 -8.821 1.00 0.00 C ATOM 275 CG PHE A 19 -3.771 7.057 -9.429 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.553 8.137 -8.632 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.948 7.224 -10.768 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.509 9.439 -9.197 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.904 8.526 -11.332 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.686 9.606 -10.535 1.00 0.00 C ATOM 0 H PHE A 19 -4.222 6.247 -6.522 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.575 4.338 -7.595 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.700 4.920 -9.618 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.802 5.492 -8.382 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.413 8.004 -7.569 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.122 6.366 -11.401 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.335 10.297 -8.564 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.044 8.659 -12.395 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.653 10.596 -10.965 1.00 0.00 H new ATOM 289 N PHE A 20 -1.144 7.194 -7.631 1.00 0.00 N ATOM 290 CA PHE A 20 0.076 7.911 -7.966 1.00 0.00 C ATOM 291 C PHE A 20 1.154 7.680 -6.905 1.00 0.00 C ATOM 292 O PHE A 20 2.141 6.989 -7.157 1.00 0.00 O ATOM 293 CB PHE A 20 -0.276 9.399 -8.002 1.00 0.00 C ATOM 294 CG PHE A 20 0.291 10.142 -9.215 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.527 9.828 -9.688 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.441 11.115 -9.819 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.053 10.517 -10.812 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.085 11.804 -10.943 1.00 0.00 C ATOM 299 CZ PHE A 20 1.320 11.490 -11.417 1.00 0.00 C ATOM 0 H PHE A 20 -1.732 7.654 -6.935 1.00 0.00 H new ATOM 0 HA PHE A 20 0.464 7.561 -8.923 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.361 9.506 -7.997 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.095 9.872 -7.093 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.108 9.054 -9.208 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.423 11.364 -9.444 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.035 10.269 -11.187 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.496 12.578 -11.422 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.719 12.013 -12.274 1.00 0.00 H new ATOM 308 N ALA A 21 0.931 8.270 -5.740 1.00 0.00 N ATOM 309 CA ALA A 21 1.871 8.139 -4.640 1.00 0.00 C ATOM 310 C ALA A 21 2.024 6.659 -4.282 1.00 0.00 C ATOM 311 O ALA A 21 3.008 6.268 -3.655 1.00 0.00 O ATOM 312 CB ALA A 21 1.392 8.980 -3.456 1.00 0.00 C ATOM 0 H ALA A 21 0.111 8.841 -5.534 1.00 0.00 H new ATOM 0 HA ALA A 21 2.854 8.513 -4.927 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.097 8.882 -2.631 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.327 10.026 -3.755 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.409 8.633 -3.137 1.00 0.00 H new ATOM 318 N GLU A 22 1.038 5.878 -4.694 1.00 0.00 N ATOM 319 CA GLU A 22 1.051 4.450 -4.423 1.00 0.00 C ATOM 320 C GLU A 22 1.911 3.722 -5.458 1.00 0.00 C ATOM 321 O GLU A 22 2.473 2.666 -5.171 1.00 0.00 O ATOM 322 CB GLU A 22 -0.371 3.885 -4.396 1.00 0.00 C ATOM 323 CG GLU A 22 -0.431 2.591 -3.581 1.00 0.00 C ATOM 324 CD GLU A 22 0.320 1.462 -4.289 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.410 1.533 -5.533 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.786 0.552 -3.570 1.00 0.00 O ATOM 0 H GLU A 22 0.224 6.206 -5.214 1.00 0.00 H new ATOM 0 HA GLU A 22 1.489 4.290 -3.438 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.051 4.621 -3.967 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.710 3.694 -5.414 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.002 2.758 -2.595 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.471 2.301 -3.428 1.00 0.00 H new ATOM 331 N ASP A 23 1.986 4.315 -6.640 1.00 0.00 N ATOM 332 CA ASP A 23 2.768 3.736 -7.719 1.00 0.00 C ATOM 333 C ASP A 23 4.240 4.116 -7.539 1.00 0.00 C ATOM 334 O ASP A 23 5.131 3.352 -7.904 1.00 0.00 O ATOM 335 CB ASP A 23 2.306 4.263 -9.080 1.00 0.00 C ATOM 336 CG ASP A 23 2.385 3.253 -10.226 1.00 0.00 C ATOM 337 OD1 ASP A 23 1.903 2.118 -10.015 1.00 0.00 O ATOM 338 OD2 ASP A 23 2.922 3.637 -11.286 1.00 0.00 O ATOM 0 H ASP A 23 1.518 5.191 -6.874 1.00 0.00 H new ATOM 0 HA ASP A 23 2.635 2.655 -7.688 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.275 4.606 -8.989 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.910 5.132 -9.340 1.00 0.00 H new ATOM 342 N VAL A 24 4.446 5.297 -6.975 1.00 0.00 N ATOM 343 CA VAL A 24 5.794 5.788 -6.740 1.00 0.00 C ATOM 344 C VAL A 24 6.166 5.563 -5.274 1.00 0.00 C ATOM 345 O VAL A 24 7.181 4.935 -4.978 1.00 0.00 O ATOM 346 CB VAL A 24 5.896 7.255 -7.166 1.00 0.00 C ATOM 347 CG1 VAL A 24 6.764 7.403 -8.416 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.509 7.861 -7.386 1.00 0.00 C ATOM 0 H VAL A 24 3.703 5.928 -6.674 1.00 0.00 H new ATOM 0 HA VAL A 24 6.514 5.236 -7.345 1.00 0.00 H new ATOM 0 HB VAL A 24 6.376 7.806 -6.357 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.820 8.455 -8.698 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.767 7.029 -8.209 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.325 6.831 -9.234 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.611 8.903 -7.688 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.989 7.306 -8.167 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.937 7.806 -6.460 1.00 0.00 H new ATOM 358 N GLY A 25 5.326 6.088 -4.395 1.00 0.00 N ATOM 359 CA GLY A 25 5.554 5.952 -2.967 1.00 0.00 C ATOM 360 C GLY A 25 5.006 4.621 -2.448 1.00 0.00 C ATOM 361 O GLY A 25 4.624 4.514 -1.284 1.00 0.00 O ATOM 0 H GLY A 25 4.485 6.609 -4.645 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.622 6.016 -2.758 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.076 6.777 -2.439 1.00 0.00 H new ATOM 365 N SER A 26 4.983 3.640 -3.337 1.00 0.00 N ATOM 366 CA SER A 26 4.488 2.321 -2.984 1.00 0.00 C ATOM 367 C SER A 26 4.500 1.410 -4.214 1.00 0.00 C ATOM 368 O SER A 26 3.562 0.646 -4.435 1.00 0.00 O ATOM 369 CB SER A 26 3.077 2.400 -2.397 1.00 0.00 C ATOM 370 OG SER A 26 2.974 1.704 -1.159 1.00 0.00 O ATOM 0 H SER A 26 5.300 3.732 -4.302 1.00 0.00 H new ATOM 0 HA SER A 26 5.146 1.902 -2.223 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.804 3.445 -2.249 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.365 1.982 -3.108 1.00 0.00 H new ATOM 0 HG SER A 26 2.059 1.780 -0.816 1.00 0.00 H new