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 Set 1.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.18) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -2.38 K(o=-2.4,f=-3.5!) USER MOD Single : A 15 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -105:sc= 0.929 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.993 3.492 -1.883 1.00 0.00 N ATOM 93 CA ASP A 7 -18.623 3.470 -1.402 1.00 0.00 C ATOM 94 C ASP A 7 -17.672 3.745 -2.569 1.00 0.00 C ATOM 95 O ASP A 7 -16.636 4.382 -2.394 1.00 0.00 O ATOM 96 CB ASP A 7 -18.267 2.103 -0.814 1.00 0.00 C ATOM 97 CG ASP A 7 -18.358 2.009 0.709 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.500 3.083 1.336 1.00 0.00 O ATOM 99 OD2 ASP A 7 -18.281 0.870 1.214 1.00 0.00 O ATOM 0 HA ASP A 7 -18.526 4.232 -0.628 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -18.929 1.354 -1.249 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.252 1.847 -1.118 1.00 0.00 H new ATOM 103 N SER A 8 -18.061 3.250 -3.736 1.00 0.00 N ATOM 104 CA SER A 8 -17.256 3.436 -4.932 1.00 0.00 C ATOM 105 C SER A 8 -16.818 4.896 -5.047 1.00 0.00 C ATOM 106 O SER A 8 -15.640 5.179 -5.266 1.00 0.00 O ATOM 107 CB SER A 8 -18.027 3.012 -6.184 1.00 0.00 C ATOM 108 OG SER A 8 -17.468 3.572 -7.369 1.00 0.00 O ATOM 0 H SER A 8 -18.922 2.721 -3.878 1.00 0.00 H new ATOM 0 HA SER A 8 -16.371 2.805 -4.851 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.025 1.925 -6.261 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.068 3.323 -6.092 1.00 0.00 H new ATOM 0 HG SER A 8 -17.987 3.277 -8.146 1.00 0.00 H new ATOM 113 N GLY A 9 -17.787 5.785 -4.893 1.00 0.00 N ATOM 114 CA GLY A 9 -17.516 7.211 -4.978 1.00 0.00 C ATOM 115 C GLY A 9 -16.188 7.557 -4.301 1.00 0.00 C ATOM 116 O GLY A 9 -15.544 8.543 -4.657 1.00 0.00 O ATOM 0 H GLY A 9 -18.762 5.546 -4.710 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.486 7.518 -6.024 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.325 7.768 -4.505 1.00 0.00 H new ATOM 120 N TYR A 10 -15.817 6.726 -3.338 1.00 0.00 N ATOM 121 CA TYR A 10 -14.579 6.932 -2.608 1.00 0.00 C ATOM 122 C TYR A 10 -13.446 6.093 -3.203 1.00 0.00 C ATOM 123 O TYR A 10 -12.441 6.635 -3.662 1.00 0.00 O ATOM 124 CB TYR A 10 -14.848 6.462 -1.178 1.00 0.00 C ATOM 125 CG TYR A 10 -13.800 5.486 -0.635 1.00 0.00 C ATOM 126 CD1 TYR A 10 -12.632 5.968 -0.081 1.00 0.00 C ATOM 127 CD2 TYR A 10 -14.024 4.127 -0.700 1.00 0.00 C ATOM 128 CE1 TYR A 10 -11.646 5.051 0.429 1.00 0.00 C ATOM 129 CE2 TYR A 10 -13.040 3.209 -0.190 1.00 0.00 C ATOM 130 CZ TYR A 10 -11.898 3.717 0.350 1.00 0.00 C ATOM 131 OH TYR A 10 -10.967 2.850 0.832 1.00 0.00 O ATOM 0 H TYR A 10 -16.353 5.908 -3.047 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.277 7.978 -2.654 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.893 7.332 -0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.827 5.985 -1.142 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.457 7.033 -0.030 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.939 3.751 -1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.727 5.414 0.864 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.204 2.142 -0.235 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.282 1.930 0.710 1.00 0.00 H new ATOM 140 N GLU A 11 -13.645 4.783 -3.177 1.00 0.00 N ATOM 141 CA GLU A 11 -12.654 3.863 -3.708 1.00 0.00 C ATOM 142 C GLU A 11 -12.060 4.414 -5.005 1.00 0.00 C ATOM 143 O GLU A 11 -10.901 4.822 -5.039 1.00 0.00 O ATOM 144 CB GLU A 11 -13.256 2.474 -3.927 1.00 0.00 C ATOM 145 CG GLU A 11 -12.170 1.396 -3.898 1.00 0.00 C ATOM 146 CD GLU A 11 -12.419 0.341 -4.978 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.585 -0.095 -5.089 1.00 0.00 O ATOM 148 OE2 GLU A 11 -11.435 -0.007 -5.667 1.00 0.00 O ATOM 0 H GLU A 11 -14.479 4.337 -2.796 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.851 3.763 -2.977 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.998 2.269 -3.155 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.776 2.446 -4.884 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.193 1.854 -4.050 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -12.150 0.921 -2.917 1.00 0.00 H new ATOM 153 N VAL A 12 -12.885 4.410 -6.044 1.00 0.00 N ATOM 154 CA VAL A 12 -12.456 4.905 -7.341 1.00 0.00 C ATOM 155 C VAL A 12 -11.825 6.289 -7.172 1.00 0.00 C ATOM 156 O VAL A 12 -11.038 6.723 -8.010 1.00 0.00 O ATOM 157 CB VAL A 12 -13.633 4.899 -8.319 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.515 6.132 -8.120 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.144 4.801 -9.766 1.00 0.00 C ATOM 0 H VAL A 12 -13.847 4.072 -6.013 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.694 4.251 -7.766 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.238 4.017 -8.111 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.344 6.104 -8.827 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.906 6.139 -7.102 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.925 7.033 -8.289 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.001 4.799 -10.440 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.506 5.655 -9.993 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.577 3.879 -9.897 1.00 0.00 H new ATOM 169 N HIS A 13 -12.197 6.943 -6.082 1.00 0.00 N ATOM 170 CA HIS A 13 -11.678 8.269 -5.792 1.00 0.00 C ATOM 171 C HIS A 13 -10.320 8.149 -5.098 1.00 0.00 C ATOM 172 O HIS A 13 -9.289 8.474 -5.684 1.00 0.00 O ATOM 173 CB HIS A 13 -12.689 9.083 -4.981 1.00 0.00 C ATOM 174 CG HIS A 13 -13.437 10.116 -5.789 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.547 10.786 -5.305 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.223 10.586 -7.053 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.975 11.619 -6.244 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.152 11.493 -7.325 1.00 0.00 N ATOM 0 H HIS A 13 -12.851 6.580 -5.389 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.524 8.814 -6.723 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.408 8.401 -4.528 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.166 9.583 -4.166 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.965 10.660 -4.383 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.432 10.273 -7.718 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.825 12.281 -6.167 1.00 0.00 H new ATOM 186 N HIS A 14 -10.364 7.681 -3.859 1.00 0.00 N ATOM 187 CA HIS A 14 -9.151 7.513 -3.079 1.00 0.00 C ATOM 188 C HIS A 14 -7.944 7.435 -4.018 1.00 0.00 C ATOM 189 O HIS A 14 -7.000 8.213 -3.887 1.00 0.00 O ATOM 190 CB HIS A 14 -9.262 6.300 -2.154 1.00 0.00 C ATOM 191 CG HIS A 14 -8.379 6.377 -0.931 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.285 5.349 -0.010 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.554 7.368 -0.488 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.438 5.716 0.941 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.987 6.968 0.643 1.00 0.00 N ATOM 0 H HIS A 14 -11.222 7.413 -3.376 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.009 8.378 -2.431 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.299 6.193 -1.835 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.008 5.402 -2.717 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.390 8.318 -0.975 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.155 5.127 1.801 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.323 7.508 1.198 1.00 0.00 H new ATOM 203 N GLN A 15 -8.015 6.489 -4.942 1.00 0.00 N ATOM 204 CA GLN A 15 -6.940 6.299 -5.901 1.00 0.00 C ATOM 205 C GLN A 15 -6.497 7.646 -6.476 1.00 0.00 C ATOM 206 O GLN A 15 -5.414 7.753 -7.048 1.00 0.00 O ATOM 207 CB GLN A 15 -7.365 5.339 -7.016 1.00 0.00 C ATOM 208 CG GLN A 15 -6.178 4.986 -7.916 1.00 0.00 C ATOM 209 CD GLN A 15 -5.464 3.731 -7.413 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.302 3.753 -7.039 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.219 2.637 -7.423 1.00 0.00 N ATOM 0 H GLN A 15 -8.800 5.846 -5.047 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.092 5.851 -5.384 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.779 4.430 -6.580 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.155 5.795 -7.612 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.526 4.827 -8.937 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.478 5.821 -7.944 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.184 2.687 -7.748 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.833 1.748 -7.105 1.00 0.00 H new ATOM 218 N LYS A 16 -7.357 8.638 -6.303 1.00 0.00 N ATOM 219 CA LYS A 16 -7.068 9.974 -6.797 1.00 0.00 C ATOM 220 C LYS A 16 -5.576 10.264 -6.626 1.00 0.00 C ATOM 221 O LYS A 16 -4.897 10.629 -7.584 1.00 0.00 O ATOM 222 CB LYS A 16 -7.976 11.003 -6.123 1.00 0.00 C ATOM 223 CG LYS A 16 -7.969 12.328 -6.889 1.00 0.00 C ATOM 224 CD LYS A 16 -7.916 12.087 -8.399 1.00 0.00 C ATOM 225 CE LYS A 16 -9.148 11.315 -8.874 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.585 11.803 -10.203 1.00 0.00 N ATOM 0 H LYS A 16 -8.255 8.544 -5.828 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.286 10.042 -7.863 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.993 10.615 -6.070 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.644 11.170 -5.098 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.862 12.901 -6.640 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.111 12.925 -6.582 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.857 13.042 -8.921 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.014 11.530 -8.651 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.919 10.251 -8.928 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.957 11.431 -8.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.422 11.269 -10.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.823 12.814 -10.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.817 11.670 -10.891 1.00 0.00 H new ATOM 236 N LEU A 17 -5.109 10.092 -5.398 1.00 0.00 N ATOM 237 CA LEU A 17 -3.709 10.330 -5.088 1.00 0.00 C ATOM 238 C LEU A 17 -2.989 8.990 -4.938 1.00 0.00 C ATOM 239 O LEU A 17 -1.977 8.747 -5.594 1.00 0.00 O ATOM 240 CB LEU A 17 -3.579 11.239 -3.864 1.00 0.00 C ATOM 241 CG LEU A 17 -2.389 12.201 -3.868 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.820 13.609 -3.452 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.252 11.670 -2.994 1.00 0.00 C ATOM 0 H LEU A 17 -5.676 9.790 -4.605 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.223 10.863 -5.905 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.494 11.824 -3.772 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.511 10.611 -2.975 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.008 12.268 -4.887 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.955 14.272 -3.463 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.571 13.980 -4.149 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.241 13.579 -2.447 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.419 12.373 -3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.604 11.555 -1.969 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.921 10.704 -3.375 1.00 0.00 H new ATOM 254 N VAL A 18 -3.538 8.152 -4.071 1.00 0.00 N ATOM 255 CA VAL A 18 -2.961 6.842 -3.825 1.00 0.00 C ATOM 256 C VAL A 18 -2.147 6.412 -5.048 1.00 0.00 C ATOM 257 O VAL A 18 -1.038 5.897 -4.911 1.00 0.00 O ATOM 258 CB VAL A 18 -4.062 5.844 -3.459 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.736 5.126 -2.149 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.423 6.536 -3.380 1.00 0.00 C ATOM 0 H VAL A 18 -4.378 8.356 -3.529 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.279 6.878 -2.975 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.112 5.094 -4.249 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.534 4.422 -1.911 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.795 4.586 -2.255 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.646 5.857 -1.346 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.188 5.805 -3.118 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.391 7.316 -2.619 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.662 6.981 -4.346 1.00 0.00 H new ATOM 270 N PHE A 19 -2.730 6.638 -6.216 1.00 0.00 N ATOM 271 CA PHE A 19 -2.073 6.279 -7.463 1.00 0.00 C ATOM 272 C PHE A 19 -0.669 6.882 -7.535 1.00 0.00 C ATOM 273 O PHE A 19 0.318 6.155 -7.638 1.00 0.00 O ATOM 274 CB PHE A 19 -2.922 6.856 -8.597 1.00 0.00 C ATOM 275 CG PHE A 19 -2.834 6.064 -9.904 1.00 0.00 C ATOM 276 CD1 PHE A 19 -1.673 6.044 -10.611 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.918 5.379 -10.358 1.00 0.00 C ATOM 278 CE1 PHE A 19 -1.593 5.310 -11.822 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.838 4.644 -11.570 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.677 4.625 -12.277 1.00 0.00 C ATOM 0 H PHE A 19 -3.650 7.065 -6.326 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.978 5.196 -7.536 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.963 6.893 -8.276 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.610 7.883 -8.785 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.812 6.587 -10.251 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.840 5.394 -9.796 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.671 5.295 -12.384 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.699 4.100 -11.930 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.615 4.066 -13.199 1.00 0.00 H new ATOM 289 N PHE A 20 -0.624 8.205 -7.478 1.00 0.00 N ATOM 290 CA PHE A 20 0.643 8.913 -7.538 1.00 0.00 C ATOM 291 C PHE A 20 1.692 8.236 -6.654 1.00 0.00 C ATOM 292 O PHE A 20 2.816 7.996 -7.091 1.00 0.00 O ATOM 293 CB PHE A 20 0.389 10.328 -7.013 1.00 0.00 C ATOM 294 CG PHE A 20 0.983 11.433 -7.889 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.328 11.629 -7.917 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.163 12.221 -8.636 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.879 12.654 -8.730 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.715 13.246 -9.450 1.00 0.00 C ATOM 299 CZ PHE A 20 2.062 13.442 -9.479 1.00 0.00 C ATOM 0 H PHE A 20 -1.444 8.805 -7.391 1.00 0.00 H new ATOM 0 HA PHE A 20 1.018 8.919 -8.561 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.686 10.485 -6.927 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.804 10.412 -6.009 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.977 11.005 -7.321 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.906 12.067 -8.610 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.948 12.808 -8.754 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.066 13.870 -10.046 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.481 14.223 -10.096 1.00 0.00 H new ATOM 308 N ALA A 21 1.287 7.946 -5.426 1.00 0.00 N ATOM 309 CA ALA A 21 2.178 7.301 -4.477 1.00 0.00 C ATOM 310 C ALA A 21 2.330 5.824 -4.850 1.00 0.00 C ATOM 311 O ALA A 21 3.429 5.276 -4.793 1.00 0.00 O ATOM 312 CB ALA A 21 1.637 7.490 -3.058 1.00 0.00 C ATOM 0 H ALA A 21 0.354 8.146 -5.067 1.00 0.00 H new ATOM 0 HA ALA A 21 3.169 7.755 -4.512 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.306 7.006 -2.346 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.574 8.554 -2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.645 7.045 -2.985 1.00 0.00 H new ATOM 318 N GLU A 22 1.210 5.223 -5.224 1.00 0.00 N ATOM 319 CA GLU A 22 1.205 3.821 -5.607 1.00 0.00 C ATOM 320 C GLU A 22 2.350 3.533 -6.581 1.00 0.00 C ATOM 321 O GLU A 22 2.901 2.433 -6.588 1.00 0.00 O ATOM 322 CB GLU A 22 -0.143 3.423 -6.214 1.00 0.00 C ATOM 323 CG GLU A 22 -0.616 2.077 -5.659 1.00 0.00 C ATOM 324 CD GLU A 22 0.562 1.121 -5.461 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.927 0.456 -6.454 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.071 1.077 -4.319 1.00 0.00 O ATOM 0 H GLU A 22 0.300 5.681 -5.270 1.00 0.00 H new ATOM 0 HA GLU A 22 1.355 3.219 -4.711 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.885 4.191 -5.997 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.054 3.363 -7.299 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.128 2.231 -4.709 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.339 1.632 -6.342 1.00 0.00 H new ATOM 331 N ASP A 23 2.674 4.540 -7.378 1.00 0.00 N ATOM 332 CA ASP A 23 3.745 4.408 -8.352 1.00 0.00 C ATOM 333 C ASP A 23 5.087 4.683 -7.670 1.00 0.00 C ATOM 334 O ASP A 23 6.106 4.103 -8.041 1.00 0.00 O ATOM 335 CB ASP A 23 3.579 5.415 -9.492 1.00 0.00 C ATOM 336 CG ASP A 23 3.340 4.797 -10.871 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.431 3.553 -10.959 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.074 5.582 -11.806 1.00 0.00 O ATOM 0 H ASP A 23 2.214 5.451 -7.370 1.00 0.00 H new ATOM 0 HA ASP A 23 3.710 3.396 -8.756 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.743 6.074 -9.256 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.472 6.038 -9.539 1.00 0.00 H new ATOM 342 N VAL A 24 5.043 5.567 -6.685 1.00 0.00 N ATOM 343 CA VAL A 24 6.243 5.926 -5.948 1.00 0.00 C ATOM 344 C VAL A 24 6.477 4.904 -4.833 1.00 0.00 C ATOM 345 O VAL A 24 5.625 4.725 -3.963 1.00 0.00 O ATOM 346 CB VAL A 24 6.131 7.361 -5.430 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.289 8.220 -6.377 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.560 7.388 -4.012 1.00 0.00 C ATOM 0 H VAL A 24 4.196 6.046 -6.380 1.00 0.00 H new ATOM 0 HA VAL A 24 7.114 5.899 -6.602 1.00 0.00 H new ATOM 0 HB VAL A 24 7.135 7.785 -5.395 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.224 9.236 -5.987 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.755 8.239 -7.362 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.287 7.798 -6.457 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.491 8.420 -3.667 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.567 6.938 -4.011 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.214 6.826 -3.346 1.00 0.00 H new ATOM 358 N GLY A 25 7.633 4.262 -4.893 1.00 0.00 N ATOM 359 CA GLY A 25 7.988 3.264 -3.900 1.00 0.00 C ATOM 360 C GLY A 25 7.610 1.859 -4.374 1.00 0.00 C ATOM 361 O GLY A 25 8.422 0.938 -4.306 1.00 0.00 O ATOM 0 H GLY A 25 8.337 4.414 -5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.059 3.309 -3.701 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.480 3.484 -2.961 1.00 0.00 H new ATOM 365 N SER A 26 6.376 1.739 -4.842 1.00 0.00 N ATOM 366 CA SER A 26 5.881 0.462 -5.328 1.00 0.00 C ATOM 367 C SER A 26 6.508 0.140 -6.686 1.00 0.00 C ATOM 368 O SER A 26 6.255 -0.922 -7.253 1.00 0.00 O ATOM 369 CB SER A 26 4.355 0.470 -5.435 1.00 0.00 C ATOM 370 OG SER A 26 3.914 0.309 -6.780 1.00 0.00 O ATOM 0 H SER A 26 5.704 2.505 -4.895 1.00 0.00 H new ATOM 0 HA SER A 26 6.164 -0.311 -4.613 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.944 -0.331 -4.820 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.968 1.408 -5.036 1.00 0.00 H new ATOM 0 HG SER A 26 3.602 1.171 -7.127 1.00 0.00 H new