USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 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 HE2:sc= -0.577 K(o=-0.58,f=-3.8!) USER MOD Single : A 14 HIS : no HD1:sc= -0.0783 X(o=-0.078,f=-0.0095) USER MOD Single : A 15 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 179:sc= 0.663 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -18.982 2.024 -1.800 1.00 0.00 N ATOM 93 CA ASP A 7 -17.560 2.021 -2.096 1.00 0.00 C ATOM 94 C ASP A 7 -17.293 2.920 -3.305 1.00 0.00 C ATOM 95 O ASP A 7 -16.165 2.998 -3.788 1.00 0.00 O ATOM 96 CB ASP A 7 -17.073 0.612 -2.438 1.00 0.00 C ATOM 97 CG ASP A 7 -16.378 -0.128 -1.294 1.00 0.00 C ATOM 98 OD1 ASP A 7 -16.593 0.289 -0.136 1.00 0.00 O ATOM 99 OD2 ASP A 7 -15.646 -1.093 -1.604 1.00 0.00 O ATOM 0 HA ASP A 7 -17.031 2.382 -1.214 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -17.926 0.019 -2.769 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -16.384 0.677 -3.280 1.00 0.00 H new ATOM 103 N SER A 8 -18.351 3.577 -3.758 1.00 0.00 N ATOM 104 CA SER A 8 -18.244 4.468 -4.900 1.00 0.00 C ATOM 105 C SER A 8 -17.988 5.901 -4.426 1.00 0.00 C ATOM 106 O SER A 8 -18.395 6.275 -3.328 1.00 0.00 O ATOM 107 CB SER A 8 -19.508 4.412 -5.762 1.00 0.00 C ATOM 108 OG SER A 8 -19.215 4.560 -7.148 1.00 0.00 O ATOM 0 H SER A 8 -19.286 3.510 -3.355 1.00 0.00 H new ATOM 0 HA SER A 8 -17.404 4.140 -5.512 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.017 3.462 -5.598 1.00 0.00 H new ATOM 0 HB3 SER A 8 -20.195 5.199 -5.450 1.00 0.00 H new ATOM 0 HG SER A 8 -20.047 4.517 -7.665 1.00 0.00 H new ATOM 113 N GLY A 9 -17.316 6.662 -5.277 1.00 0.00 N ATOM 114 CA GLY A 9 -17.001 8.043 -4.959 1.00 0.00 C ATOM 115 C GLY A 9 -15.839 8.126 -3.968 1.00 0.00 C ATOM 116 O GLY A 9 -15.286 9.201 -3.743 1.00 0.00 O ATOM 0 H GLY A 9 -16.981 6.347 -6.187 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.744 8.581 -5.872 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.879 8.532 -4.537 1.00 0.00 H new ATOM 120 N TYR A 10 -15.505 6.977 -3.400 1.00 0.00 N ATOM 121 CA TYR A 10 -14.418 6.906 -2.437 1.00 0.00 C ATOM 122 C TYR A 10 -13.289 6.010 -2.950 1.00 0.00 C ATOM 123 O TYR A 10 -12.145 6.450 -3.062 1.00 0.00 O ATOM 124 CB TYR A 10 -15.014 6.281 -1.175 1.00 0.00 C ATOM 125 CG TYR A 10 -14.358 4.963 -0.762 1.00 0.00 C ATOM 126 CD1 TYR A 10 -13.227 4.971 0.029 1.00 0.00 C ATOM 127 CD2 TYR A 10 -14.896 3.764 -1.184 1.00 0.00 C ATOM 128 CE1 TYR A 10 -12.610 3.729 0.417 1.00 0.00 C ATOM 129 CE2 TYR A 10 -14.278 2.521 -0.796 1.00 0.00 C ATOM 130 CZ TYR A 10 -13.166 2.565 -0.016 1.00 0.00 C ATOM 131 OH TYR A 10 -12.582 1.392 0.349 1.00 0.00 O ATOM 0 H TYR A 10 -15.967 6.087 -3.588 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.000 7.896 -2.256 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.925 6.992 -0.354 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -16.079 6.110 -1.335 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.804 5.909 0.357 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -15.780 3.757 -1.805 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.726 3.722 1.038 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.689 1.576 -1.118 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.087 0.643 -0.031 1.00 0.00 H new ATOM 140 N GLU A 11 -13.648 4.770 -3.247 1.00 0.00 N ATOM 141 CA GLU A 11 -12.679 3.809 -3.746 1.00 0.00 C ATOM 142 C GLU A 11 -12.056 4.311 -5.050 1.00 0.00 C ATOM 143 O GLU A 11 -10.858 4.583 -5.106 1.00 0.00 O ATOM 144 CB GLU A 11 -13.321 2.434 -3.939 1.00 0.00 C ATOM 145 CG GLU A 11 -12.255 1.357 -4.157 1.00 0.00 C ATOM 146 CD GLU A 11 -12.724 0.320 -5.178 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.140 0.752 -6.276 1.00 0.00 O ATOM 148 OE2 GLU A 11 -12.658 -0.882 -4.838 1.00 0.00 O ATOM 0 H GLU A 11 -14.597 4.408 -3.152 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.887 3.703 -3.005 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.923 2.184 -3.065 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.996 2.461 -4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.331 1.820 -4.502 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -12.031 0.865 -3.210 1.00 0.00 H new ATOM 153 N VAL A 12 -12.897 4.418 -6.069 1.00 0.00 N ATOM 154 CA VAL A 12 -12.444 4.883 -7.368 1.00 0.00 C ATOM 155 C VAL A 12 -11.814 6.270 -7.218 1.00 0.00 C ATOM 156 O VAL A 12 -11.016 6.685 -8.056 1.00 0.00 O ATOM 157 CB VAL A 12 -13.603 4.858 -8.366 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.507 6.080 -8.188 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.088 4.762 -9.803 1.00 0.00 C ATOM 0 H VAL A 12 -13.890 4.190 -6.020 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.676 4.219 -7.765 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.199 3.968 -8.164 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.323 6.037 -8.910 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.916 6.086 -7.178 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.927 6.988 -8.350 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.933 4.746 -10.492 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.458 5.624 -10.022 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.506 3.848 -9.921 1.00 0.00 H new ATOM 169 N HIS A 13 -12.196 6.945 -6.145 1.00 0.00 N ATOM 170 CA HIS A 13 -11.679 8.275 -5.875 1.00 0.00 C ATOM 171 C HIS A 13 -10.327 8.166 -5.164 1.00 0.00 C ATOM 172 O HIS A 13 -9.292 8.498 -5.738 1.00 0.00 O ATOM 173 CB HIS A 13 -12.696 9.106 -5.089 1.00 0.00 C ATOM 174 CG HIS A 13 -13.346 10.203 -5.896 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.386 10.976 -5.409 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.093 10.650 -7.161 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.735 11.845 -6.347 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.934 11.641 -7.431 1.00 0.00 N ATOM 0 H HIS A 13 -12.858 6.596 -5.452 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.516 8.802 -6.815 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.471 8.444 -4.704 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.199 9.549 -4.226 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.811 10.891 -4.486 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.337 10.263 -7.828 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.517 12.585 -6.267 1.00 0.00 H new ATOM 186 N HIS A 14 -10.384 7.699 -3.926 1.00 0.00 N ATOM 187 CA HIS A 14 -9.177 7.540 -3.130 1.00 0.00 C ATOM 188 C HIS A 14 -7.962 7.447 -4.055 1.00 0.00 C ATOM 189 O HIS A 14 -7.018 8.224 -3.925 1.00 0.00 O ATOM 190 CB HIS A 14 -9.301 6.342 -2.188 1.00 0.00 C ATOM 191 CG HIS A 14 -8.408 6.421 -0.973 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.468 5.505 0.064 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.434 7.316 -0.639 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.568 5.844 0.974 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.927 6.967 0.536 1.00 0.00 N ATOM 0 H HIS A 14 -11.246 7.425 -3.454 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.038 8.414 -2.493 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.337 6.257 -1.860 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.066 5.432 -2.741 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.127 8.165 -1.231 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.375 5.323 1.900 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.181 7.457 1.031 1.00 0.00 H new ATOM 203 N GLN A 15 -8.024 6.488 -4.967 1.00 0.00 N ATOM 204 CA GLN A 15 -6.942 6.282 -5.912 1.00 0.00 C ATOM 205 C GLN A 15 -6.490 7.620 -6.502 1.00 0.00 C ATOM 206 O GLN A 15 -5.402 7.717 -7.067 1.00 0.00 O ATOM 207 CB GLN A 15 -7.356 5.308 -7.016 1.00 0.00 C ATOM 208 CG GLN A 15 -6.163 4.947 -7.903 1.00 0.00 C ATOM 209 CD GLN A 15 -5.445 3.702 -7.378 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.286 3.738 -6.996 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.194 2.604 -7.379 1.00 0.00 N ATOM 0 H GLN A 15 -8.809 5.845 -5.071 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.100 5.839 -5.379 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.770 4.403 -6.571 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.144 5.754 -7.623 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.504 4.771 -8.923 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.466 5.784 -7.940 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.157 2.644 -7.712 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.806 1.721 -7.046 1.00 0.00 H new ATOM 218 N LYS A 16 -7.349 8.617 -6.349 1.00 0.00 N ATOM 219 CA LYS A 16 -7.052 9.945 -6.860 1.00 0.00 C ATOM 220 C LYS A 16 -5.561 10.234 -6.679 1.00 0.00 C ATOM 221 O LYS A 16 -4.871 10.581 -7.635 1.00 0.00 O ATOM 222 CB LYS A 16 -7.965 10.986 -6.208 1.00 0.00 C ATOM 223 CG LYS A 16 -7.922 12.310 -6.975 1.00 0.00 C ATOM 224 CD LYS A 16 -7.782 12.067 -8.479 1.00 0.00 C ATOM 225 CE LYS A 16 -9.004 11.329 -9.031 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.369 11.857 -10.365 1.00 0.00 N ATOM 0 H LYS A 16 -8.250 8.532 -5.879 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.260 9.998 -7.929 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.988 10.611 -6.180 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.657 11.150 -5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.831 12.879 -6.778 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.086 12.913 -6.621 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.664 13.020 -8.996 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.882 11.484 -8.675 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.791 10.262 -9.101 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.844 11.442 -8.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.200 11.346 -10.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.592 12.870 -10.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.572 11.727 -11.020 1.00 0.00 H new ATOM 236 N LEU A 17 -5.107 10.083 -5.443 1.00 0.00 N ATOM 237 CA LEU A 17 -3.711 10.324 -5.122 1.00 0.00 C ATOM 238 C LEU A 17 -2.994 8.985 -4.945 1.00 0.00 C ATOM 239 O LEU A 17 -1.987 8.723 -5.601 1.00 0.00 O ATOM 240 CB LEU A 17 -3.590 11.252 -3.912 1.00 0.00 C ATOM 241 CG LEU A 17 -2.326 12.112 -3.849 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.620 13.471 -3.210 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.196 11.372 -3.130 1.00 0.00 C ATOM 0 H LEU A 17 -5.683 9.796 -4.651 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.217 10.844 -5.942 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.456 11.913 -3.898 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.638 10.645 -3.008 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.989 12.302 -4.868 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.705 14.063 -3.177 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.371 13.996 -3.800 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.993 13.323 -2.197 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.309 12.005 -3.099 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.507 11.133 -2.113 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.966 10.451 -3.665 1.00 0.00 H new ATOM 254 N VAL A 18 -3.541 8.170 -4.053 1.00 0.00 N ATOM 255 CA VAL A 18 -2.967 6.865 -3.779 1.00 0.00 C ATOM 256 C VAL A 18 -2.139 6.413 -4.985 1.00 0.00 C ATOM 257 O VAL A 18 -1.022 5.922 -4.827 1.00 0.00 O ATOM 258 CB VAL A 18 -4.071 5.874 -3.410 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.774 5.194 -2.072 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.438 6.561 -3.383 1.00 0.00 C ATOM 0 H VAL A 18 -4.377 8.390 -3.511 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.295 6.917 -2.922 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.098 5.102 -4.179 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.575 4.494 -1.834 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.829 4.655 -2.140 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.706 5.948 -1.288 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.205 5.834 -3.118 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.428 7.363 -2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.656 6.976 -4.367 1.00 0.00 H new ATOM 270 N PHE A 19 -2.718 6.598 -6.162 1.00 0.00 N ATOM 271 CA PHE A 19 -2.049 6.217 -7.394 1.00 0.00 C ATOM 272 C PHE A 19 -0.641 6.813 -7.459 1.00 0.00 C ATOM 273 O PHE A 19 0.343 6.083 -7.564 1.00 0.00 O ATOM 274 CB PHE A 19 -2.882 6.776 -8.548 1.00 0.00 C ATOM 275 CG PHE A 19 -2.776 5.966 -9.842 1.00 0.00 C ATOM 276 CD1 PHE A 19 -1.604 5.935 -10.531 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.854 5.276 -10.302 1.00 0.00 C ATOM 278 CE1 PHE A 19 -1.506 5.183 -11.732 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.756 4.524 -11.502 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.585 4.492 -12.192 1.00 0.00 C ATOM 0 H PHE A 19 -3.644 7.007 -6.289 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.958 5.132 -7.448 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.927 6.817 -8.242 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.568 7.801 -8.746 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.748 6.482 -10.165 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.785 5.300 -9.754 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.576 5.159 -12.280 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.612 3.977 -11.867 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.511 3.919 -13.104 1.00 0.00 H new ATOM 289 N PHE A 20 -0.591 8.137 -7.398 1.00 0.00 N ATOM 290 CA PHE A 20 0.680 8.840 -7.448 1.00 0.00 C ATOM 291 C PHE A 20 1.705 8.191 -6.515 1.00 0.00 C ATOM 292 O PHE A 20 2.841 7.942 -6.912 1.00 0.00 O ATOM 293 CB PHE A 20 0.417 10.273 -6.981 1.00 0.00 C ATOM 294 CG PHE A 20 1.361 11.310 -7.592 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.686 11.033 -7.719 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.875 12.511 -8.008 1.00 0.00 C ATOM 297 CE1 PHE A 20 3.562 11.995 -8.285 1.00 0.00 C ATOM 298 CE2 PHE A 20 1.751 13.473 -8.576 1.00 0.00 C ATOM 299 CZ PHE A 20 3.076 13.194 -8.702 1.00 0.00 C ATOM 0 H PHE A 20 -1.409 8.740 -7.315 1.00 0.00 H new ATOM 0 HA PHE A 20 1.082 8.809 -8.461 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.610 10.542 -7.228 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.505 10.312 -5.895 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.072 10.080 -7.389 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.177 12.732 -7.906 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.615 11.775 -8.384 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.365 14.426 -8.908 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.743 13.926 -9.134 1.00 0.00 H new ATOM 308 N ALA A 21 1.264 7.936 -5.290 1.00 0.00 N ATOM 309 CA ALA A 21 2.128 7.322 -4.297 1.00 0.00 C ATOM 310 C ALA A 21 2.276 5.832 -4.609 1.00 0.00 C ATOM 311 O ALA A 21 3.302 5.229 -4.298 1.00 0.00 O ATOM 312 CB ALA A 21 1.558 7.573 -2.899 1.00 0.00 C ATOM 0 H ALA A 21 0.320 8.144 -4.964 1.00 0.00 H new ATOM 0 HA ALA A 21 3.123 7.765 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.206 7.112 -2.154 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.501 8.646 -2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.560 7.140 -2.830 1.00 0.00 H new ATOM 318 N GLU A 22 1.236 5.281 -5.217 1.00 0.00 N ATOM 319 CA GLU A 22 1.236 3.872 -5.573 1.00 0.00 C ATOM 320 C GLU A 22 2.267 3.604 -6.671 1.00 0.00 C ATOM 321 O GLU A 22 2.786 2.493 -6.782 1.00 0.00 O ATOM 322 CB GLU A 22 -0.158 3.415 -6.005 1.00 0.00 C ATOM 323 CG GLU A 22 -0.646 2.250 -5.143 1.00 0.00 C ATOM 324 CD GLU A 22 0.309 1.058 -5.243 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.936 0.921 -6.315 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.389 0.310 -4.244 1.00 0.00 O ATOM 0 H GLU A 22 0.387 5.785 -5.472 1.00 0.00 H new ATOM 0 HA GLU A 22 1.513 3.294 -4.692 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.858 4.247 -5.927 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.137 3.113 -7.052 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.727 2.570 -4.104 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.644 1.949 -5.462 1.00 0.00 H new ATOM 331 N ASP A 23 2.535 4.638 -7.454 1.00 0.00 N ATOM 332 CA ASP A 23 3.493 4.527 -8.540 1.00 0.00 C ATOM 333 C ASP A 23 4.908 4.707 -7.984 1.00 0.00 C ATOM 334 O ASP A 23 5.889 4.498 -8.696 1.00 0.00 O ATOM 335 CB ASP A 23 3.258 5.610 -9.595 1.00 0.00 C ATOM 336 CG ASP A 23 3.480 5.161 -11.040 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.113 4.004 -11.339 1.00 0.00 O ATOM 338 OD2 ASP A 23 4.011 5.986 -11.816 1.00 0.00 O ATOM 0 H ASP A 23 2.105 5.558 -7.358 1.00 0.00 H new ATOM 0 HA ASP A 23 3.372 3.546 -8.999 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.236 5.977 -9.497 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.920 6.450 -9.385 1.00 0.00 H new ATOM 342 N VAL A 24 4.968 5.091 -6.718 1.00 0.00 N ATOM 343 CA VAL A 24 6.246 5.302 -6.060 1.00 0.00 C ATOM 344 C VAL A 24 6.355 4.362 -4.857 1.00 0.00 C ATOM 345 O VAL A 24 7.054 3.352 -4.916 1.00 0.00 O ATOM 346 CB VAL A 24 6.404 6.777 -5.682 1.00 0.00 C ATOM 347 CG1 VAL A 24 7.471 7.452 -6.546 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.067 7.515 -5.785 1.00 0.00 C ATOM 0 H VAL A 24 4.152 5.262 -6.130 1.00 0.00 H new ATOM 0 HA VAL A 24 7.068 5.064 -6.736 1.00 0.00 H new ATOM 0 HB VAL A 24 6.734 6.824 -4.644 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.564 8.499 -6.258 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.427 6.950 -6.402 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.183 7.389 -7.595 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.207 8.561 -5.511 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.696 7.454 -6.808 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.345 7.056 -5.109 1.00 0.00 H new ATOM 358 N GLY A 25 5.656 4.730 -3.795 1.00 0.00 N ATOM 359 CA GLY A 25 5.666 3.932 -2.579 1.00 0.00 C ATOM 360 C GLY A 25 5.393 2.459 -2.889 1.00 0.00 C ATOM 361 O GLY A 25 5.729 1.581 -2.097 1.00 0.00 O ATOM 0 H GLY A 25 5.079 5.570 -3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.632 4.030 -2.083 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.912 4.308 -1.887 1.00 0.00 H new ATOM 365 N SER A 26 4.783 2.232 -4.044 1.00 0.00 N ATOM 366 CA SER A 26 4.462 0.880 -4.468 1.00 0.00 C ATOM 367 C SER A 26 4.870 0.678 -5.928 1.00 0.00 C ATOM 368 O SER A 26 4.035 0.359 -6.773 1.00 0.00 O ATOM 369 CB SER A 26 2.970 0.589 -4.289 1.00 0.00 C ATOM 370 OG SER A 26 2.713 -0.182 -3.119 1.00 0.00 O ATOM 0 H SER A 26 4.503 2.962 -4.699 1.00 0.00 H new ATOM 0 HA SER A 26 5.020 0.183 -3.843 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.422 1.529 -4.231 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.597 0.056 -5.164 1.00 0.00 H new ATOM 0 HG SER A 26 1.748 -0.330 -3.030 1.00 0.00 H new