USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=5 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 14 HIS :FLIP no HE2:sc= 0.0889 F(o=-0.91,f=0.15) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -125:sc= 0.0624 (180deg=0) USER MOD Single : A 8 SER OG : rot 33:sc= 0.408! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.428 X(o=-0.43,f=-0.12) USER MOD Single : A 15 GLN : amide:sc= -0.616 X(o=-0.62,f=-0.13) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -17.213 0.462 -2.810 1.00 0.00 N ATOM 93 CA ASP A 7 -15.812 0.821 -2.946 1.00 0.00 C ATOM 94 C ASP A 7 -15.652 1.798 -4.112 1.00 0.00 C ATOM 95 O ASP A 7 -14.860 2.737 -4.035 1.00 0.00 O ATOM 96 CB ASP A 7 -14.955 -0.411 -3.240 1.00 0.00 C ATOM 97 CG ASP A 7 -14.472 -1.173 -2.004 1.00 0.00 C ATOM 98 OD1 ASP A 7 -14.443 -0.544 -0.924 1.00 0.00 O ATOM 99 OD2 ASP A 7 -14.144 -2.369 -2.167 1.00 0.00 O ATOM 0 HA ASP A 7 -15.486 1.272 -2.009 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.529 -1.093 -3.867 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.086 -0.100 -3.819 1.00 0.00 H new ATOM 103 N SER A 8 -16.415 1.543 -5.164 1.00 0.00 N ATOM 104 CA SER A 8 -16.367 2.390 -6.345 1.00 0.00 C ATOM 105 C SER A 8 -16.946 3.769 -6.024 1.00 0.00 C ATOM 106 O SER A 8 -16.922 4.668 -6.864 1.00 0.00 O ATOM 107 CB SER A 8 -17.127 1.753 -7.510 1.00 0.00 C ATOM 108 OG SER A 8 -18.000 2.680 -8.148 1.00 0.00 O ATOM 0 H SER A 8 -17.070 0.763 -5.224 1.00 0.00 H new ATOM 0 HA SER A 8 -15.325 2.502 -6.644 1.00 0.00 H new ATOM 0 HB2 SER A 8 -16.415 1.365 -8.239 1.00 0.00 H new ATOM 0 HB3 SER A 8 -17.704 0.904 -7.145 1.00 0.00 H new ATOM 0 HG SER A 8 -17.605 3.576 -8.117 1.00 0.00 H new ATOM 113 N GLY A 9 -17.453 3.894 -4.807 1.00 0.00 N ATOM 114 CA GLY A 9 -18.038 5.149 -4.364 1.00 0.00 C ATOM 115 C GLY A 9 -16.975 6.063 -3.751 1.00 0.00 C ATOM 116 O GLY A 9 -17.297 7.126 -3.222 1.00 0.00 O ATOM 0 H GLY A 9 -17.471 3.147 -4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.512 5.651 -5.207 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.820 4.951 -3.630 1.00 0.00 H new ATOM 120 N TYR A 10 -15.732 5.616 -3.843 1.00 0.00 N ATOM 121 CA TYR A 10 -14.620 6.380 -3.303 1.00 0.00 C ATOM 122 C TYR A 10 -13.281 5.738 -3.676 1.00 0.00 C ATOM 123 O TYR A 10 -12.315 6.439 -3.977 1.00 0.00 O ATOM 124 CB TYR A 10 -14.782 6.343 -1.782 1.00 0.00 C ATOM 125 CG TYR A 10 -15.928 5.451 -1.299 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.965 4.120 -1.661 1.00 0.00 C ATOM 127 CD2 TYR A 10 -16.923 5.978 -0.502 1.00 0.00 C ATOM 128 CE1 TYR A 10 -17.043 3.280 -1.207 1.00 0.00 C ATOM 129 CE2 TYR A 10 -18.001 5.139 -0.048 1.00 0.00 C ATOM 130 CZ TYR A 10 -18.008 3.831 -0.423 1.00 0.00 C ATOM 131 OH TYR A 10 -19.026 3.038 0.007 1.00 0.00 O ATOM 0 H TYR A 10 -15.470 4.734 -4.283 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.624 7.395 -3.700 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.851 5.994 -1.336 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.948 7.358 -1.420 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.185 3.708 -2.285 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.893 7.020 -0.219 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -17.084 2.237 -1.483 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.787 5.539 0.576 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.641 3.565 0.559 1.00 0.00 H new ATOM 140 N GLU A 11 -13.268 4.414 -3.648 1.00 0.00 N ATOM 141 CA GLU A 11 -12.064 3.670 -3.979 1.00 0.00 C ATOM 142 C GLU A 11 -11.314 4.358 -5.122 1.00 0.00 C ATOM 143 O GLU A 11 -10.289 5.002 -4.897 1.00 0.00 O ATOM 144 CB GLU A 11 -12.395 2.220 -4.336 1.00 0.00 C ATOM 145 CG GLU A 11 -11.134 1.356 -4.345 1.00 0.00 C ATOM 146 CD GLU A 11 -11.295 0.160 -5.287 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.459 -0.245 -5.495 1.00 0.00 O ATOM 148 OE2 GLU A 11 -10.252 -0.321 -5.776 1.00 0.00 O ATOM 0 H GLU A 11 -14.072 3.837 -3.401 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.417 3.654 -3.102 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.110 1.819 -3.617 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -12.873 2.183 -5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.280 1.957 -4.657 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.924 1.003 -3.336 1.00 0.00 H new ATOM 153 N VAL A 12 -11.853 4.198 -6.321 1.00 0.00 N ATOM 154 CA VAL A 12 -11.247 4.796 -7.500 1.00 0.00 C ATOM 155 C VAL A 12 -10.901 6.256 -7.204 1.00 0.00 C ATOM 156 O VAL A 12 -9.940 6.793 -7.755 1.00 0.00 O ATOM 157 CB VAL A 12 -12.175 4.633 -8.704 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.598 5.083 -8.366 1.00 0.00 C ATOM 159 CG2 VAL A 12 -11.636 5.391 -9.920 1.00 0.00 C ATOM 0 H VAL A 12 -12.702 3.663 -6.503 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.317 4.287 -7.753 1.00 0.00 H new ATOM 0 HB VAL A 12 -12.209 3.573 -8.957 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.237 4.956 -9.240 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.984 4.481 -7.544 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.588 6.133 -8.073 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.315 5.258 -10.762 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.557 6.452 -9.682 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.652 5.004 -10.183 1.00 0.00 H new ATOM 169 N HIS A 13 -11.701 6.857 -6.337 1.00 0.00 N ATOM 170 CA HIS A 13 -11.491 8.246 -5.962 1.00 0.00 C ATOM 171 C HIS A 13 -10.313 8.343 -4.991 1.00 0.00 C ATOM 172 O HIS A 13 -9.252 8.854 -5.344 1.00 0.00 O ATOM 173 CB HIS A 13 -12.776 8.856 -5.399 1.00 0.00 C ATOM 174 CG HIS A 13 -13.478 9.795 -6.351 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.854 9.918 -6.403 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.979 10.653 -7.287 1.00 0.00 C ATOM 177 CE1 HIS A 13 -15.160 10.813 -7.332 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.996 11.267 -7.879 1.00 0.00 N ATOM 0 H HIS A 13 -12.496 6.408 -5.883 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.237 8.831 -6.846 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.460 8.051 -5.128 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.539 9.395 -4.482 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.933 10.807 -7.509 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.156 11.127 -7.607 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.920 11.963 -8.620 1.00 0.00 H new ATOM 186 N HIS A 14 -10.539 7.842 -3.785 1.00 0.00 N ATOM 187 CA HIS A 14 -9.511 7.865 -2.760 1.00 0.00 C ATOM 188 C HIS A 14 -8.128 7.847 -3.418 1.00 0.00 C ATOM 189 O HIS A 14 -7.256 8.635 -3.060 1.00 0.00 O ATOM 190 CB HIS A 14 -9.708 6.720 -1.765 1.00 0.00 C ATOM 191 CG HIS A 14 -8.883 6.849 -0.507 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.810 7.642 -0.222 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -9.132 6.106 0.634 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -7.426 7.398 1.025 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -8.244 6.445 1.556 1.00 0.00 N flip ATOM 0 H HIS A 14 -11.420 7.418 -3.495 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.590 8.787 -2.184 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.762 6.667 -1.492 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.458 5.779 -2.256 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -7.376 8.310 -0.860 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.917 5.374 0.752 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.602 7.875 1.535 1.00 0.00 H new ATOM 203 N GLN A 15 -7.975 6.937 -4.369 1.00 0.00 N ATOM 204 CA GLN A 15 -6.715 6.805 -5.081 1.00 0.00 C ATOM 205 C GLN A 15 -6.389 8.099 -5.828 1.00 0.00 C ATOM 206 O GLN A 15 -5.299 8.246 -6.379 1.00 0.00 O ATOM 207 CB GLN A 15 -6.749 5.614 -6.040 1.00 0.00 C ATOM 208 CG GLN A 15 -5.527 4.715 -5.842 1.00 0.00 C ATOM 209 CD GLN A 15 -5.909 3.417 -5.127 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.287 3.002 -4.163 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.965 2.802 -5.652 1.00 0.00 N ATOM 0 H GLN A 15 -8.702 6.285 -4.663 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.926 6.620 -4.351 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.659 5.037 -5.877 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.779 5.972 -7.069 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.081 4.483 -6.809 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.772 5.245 -5.262 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.440 3.204 -6.460 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.300 1.928 -5.247 1.00 0.00 H new ATOM 218 N LYS A 16 -7.354 9.008 -5.820 1.00 0.00 N ATOM 219 CA LYS A 16 -7.183 10.286 -6.490 1.00 0.00 C ATOM 220 C LYS A 16 -5.692 10.627 -6.558 1.00 0.00 C ATOM 221 O LYS A 16 -5.197 11.059 -7.598 1.00 0.00 O ATOM 222 CB LYS A 16 -8.029 11.366 -5.811 1.00 0.00 C ATOM 223 CG LYS A 16 -7.142 12.408 -5.127 1.00 0.00 C ATOM 224 CD LYS A 16 -7.421 12.467 -3.624 1.00 0.00 C ATOM 225 CE LYS A 16 -6.562 11.452 -2.868 1.00 0.00 C ATOM 226 NZ LYS A 16 -7.117 11.206 -1.518 1.00 0.00 N ATOM 0 H LYS A 16 -8.256 8.884 -5.360 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.545 10.228 -7.516 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.665 11.853 -6.550 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.690 10.907 -5.076 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.093 12.165 -5.296 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.318 13.388 -5.571 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.217 13.471 -3.252 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.476 12.266 -3.438 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.519 10.517 -3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.540 11.822 -2.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.383 11.383 -0.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.922 11.843 -1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.437 10.219 -1.449 1.00 0.00 H new ATOM 236 N LEU A 17 -5.018 10.419 -5.436 1.00 0.00 N ATOM 237 CA LEU A 17 -3.595 10.697 -5.356 1.00 0.00 C ATOM 238 C LEU A 17 -2.851 9.423 -4.949 1.00 0.00 C ATOM 239 O LEU A 17 -1.870 9.042 -5.585 1.00 0.00 O ATOM 240 CB LEU A 17 -3.334 11.884 -4.428 1.00 0.00 C ATOM 241 CG LEU A 17 -2.468 13.008 -5.002 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.580 14.275 -4.154 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.016 12.553 -5.166 1.00 0.00 C ATOM 0 H LEU A 17 -5.432 10.061 -4.575 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.209 10.992 -6.332 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.294 12.307 -4.133 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.857 11.512 -3.521 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.842 13.253 -5.996 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.955 15.057 -4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.617 14.609 -4.134 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.248 14.063 -3.138 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.423 13.370 -5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.614 12.263 -4.195 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.976 11.701 -5.844 1.00 0.00 H new ATOM 254 N VAL A 18 -3.349 8.799 -3.891 1.00 0.00 N ATOM 255 CA VAL A 18 -2.744 7.576 -3.391 1.00 0.00 C ATOM 256 C VAL A 18 -2.191 6.767 -4.567 1.00 0.00 C ATOM 257 O VAL A 18 -1.129 6.156 -4.459 1.00 0.00 O ATOM 258 CB VAL A 18 -3.760 6.794 -2.555 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.232 6.547 -1.140 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.110 7.513 -2.519 1.00 0.00 C ATOM 0 H VAL A 18 -4.164 9.117 -3.367 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.907 7.806 -2.732 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.910 5.825 -3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.973 5.990 -0.567 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.307 5.973 -1.192 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.039 7.502 -0.652 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.814 6.936 -1.919 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.984 8.502 -2.079 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.496 7.613 -3.533 1.00 0.00 H new ATOM 270 N PHE A 19 -2.937 6.792 -5.663 1.00 0.00 N ATOM 271 CA PHE A 19 -2.533 6.069 -6.857 1.00 0.00 C ATOM 272 C PHE A 19 -1.168 6.549 -7.354 1.00 0.00 C ATOM 273 O PHE A 19 -0.235 5.756 -7.480 1.00 0.00 O ATOM 274 CB PHE A 19 -3.583 6.360 -7.932 1.00 0.00 C ATOM 275 CG PHE A 19 -3.757 5.234 -8.953 1.00 0.00 C ATOM 276 CD1 PHE A 19 -2.704 4.842 -9.718 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.965 4.625 -9.094 1.00 0.00 C ATOM 278 CE1 PHE A 19 -2.866 3.797 -10.666 1.00 0.00 C ATOM 279 CE2 PHE A 19 -5.127 3.580 -10.042 1.00 0.00 C ATOM 280 CZ PHE A 19 -4.072 3.187 -10.807 1.00 0.00 C ATOM 0 H PHE A 19 -3.817 7.301 -5.749 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.457 5.004 -6.638 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.541 6.549 -7.448 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.306 7.274 -8.458 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.745 5.325 -9.605 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.801 4.936 -8.485 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.030 3.487 -11.275 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.087 3.098 -10.156 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.193 2.390 -11.526 1.00 0.00 H new ATOM 289 N PHE A 20 -1.091 7.845 -7.621 1.00 0.00 N ATOM 290 CA PHE A 20 0.143 8.439 -8.100 1.00 0.00 C ATOM 291 C PHE A 20 1.344 7.940 -7.292 1.00 0.00 C ATOM 292 O PHE A 20 2.366 7.561 -7.862 1.00 0.00 O ATOM 293 CB PHE A 20 0.015 9.953 -7.913 1.00 0.00 C ATOM 294 CG PHE A 20 0.580 10.774 -9.074 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.806 10.476 -9.582 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.142 11.801 -9.596 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.332 11.239 -10.660 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.384 12.563 -10.672 1.00 0.00 C ATOM 299 CZ PHE A 20 1.609 12.265 -11.181 1.00 0.00 C ATOM 0 H PHE A 20 -1.866 8.500 -7.514 1.00 0.00 H new ATOM 0 HA PHE A 20 0.302 8.169 -9.144 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.037 10.205 -7.782 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.528 10.240 -6.995 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.379 9.660 -9.167 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.115 12.037 -9.192 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.305 11.004 -11.065 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.189 13.379 -11.086 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.008 12.844 -12.000 1.00 0.00 H new ATOM 308 N ALA A 21 1.177 7.953 -5.979 1.00 0.00 N ATOM 309 CA ALA A 21 2.233 7.505 -5.085 1.00 0.00 C ATOM 310 C ALA A 21 2.265 5.975 -5.067 1.00 0.00 C ATOM 311 O ALA A 21 3.328 5.374 -4.922 1.00 0.00 O ATOM 312 CB ALA A 21 2.013 8.099 -3.693 1.00 0.00 C ATOM 0 H ALA A 21 0.327 8.267 -5.511 1.00 0.00 H new ATOM 0 HA ALA A 21 3.205 7.852 -5.437 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.805 7.762 -3.024 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.029 9.187 -3.755 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.048 7.772 -3.306 1.00 0.00 H new ATOM 318 N GLU A 22 1.085 5.389 -5.217 1.00 0.00 N ATOM 319 CA GLU A 22 0.964 3.941 -5.220 1.00 0.00 C ATOM 320 C GLU A 22 1.871 3.335 -6.293 1.00 0.00 C ATOM 321 O GLU A 22 2.444 2.265 -6.094 1.00 0.00 O ATOM 322 CB GLU A 22 -0.489 3.513 -5.424 1.00 0.00 C ATOM 323 CG GLU A 22 -0.870 2.388 -4.460 1.00 0.00 C ATOM 324 CD GLU A 22 0.297 1.416 -4.262 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.511 0.594 -5.178 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.947 1.519 -3.201 1.00 0.00 O ATOM 0 H GLU A 22 0.205 5.891 -5.337 1.00 0.00 H new ATOM 0 HA GLU A 22 1.285 3.567 -4.248 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.148 4.367 -5.270 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.633 3.180 -6.452 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.162 2.811 -3.499 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.735 1.849 -4.848 1.00 0.00 H new ATOM 331 N ASP A 23 1.971 4.045 -7.407 1.00 0.00 N ATOM 332 CA ASP A 23 2.798 3.590 -8.512 1.00 0.00 C ATOM 333 C ASP A 23 4.273 3.733 -8.133 1.00 0.00 C ATOM 334 O ASP A 23 5.000 2.742 -8.065 1.00 0.00 O ATOM 335 CB ASP A 23 2.549 4.427 -9.768 1.00 0.00 C ATOM 336 CG ASP A 23 2.135 3.632 -11.007 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.748 2.564 -11.226 1.00 0.00 O ATOM 338 OD2 ASP A 23 1.216 4.107 -11.706 1.00 0.00 O ATOM 0 H ASP A 23 1.493 4.932 -7.568 1.00 0.00 H new ATOM 0 HA ASP A 23 2.544 2.550 -8.716 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.772 5.159 -9.549 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.456 4.985 -10.000 1.00 0.00 H new ATOM 342 N VAL A 24 4.673 4.973 -7.895 1.00 0.00 N ATOM 343 CA VAL A 24 6.048 5.258 -7.524 1.00 0.00 C ATOM 344 C VAL A 24 6.411 4.455 -6.274 1.00 0.00 C ATOM 345 O VAL A 24 7.141 3.468 -6.356 1.00 0.00 O ATOM 346 CB VAL A 24 6.240 6.767 -7.344 1.00 0.00 C ATOM 347 CG1 VAL A 24 6.928 7.382 -8.563 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.904 7.459 -7.060 1.00 0.00 C ATOM 0 H VAL A 24 4.068 5.792 -7.952 1.00 0.00 H new ATOM 0 HA VAL A 24 6.730 4.950 -8.317 1.00 0.00 H new ATOM 0 HB VAL A 24 6.888 6.922 -6.481 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.052 8.454 -8.409 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.906 6.920 -8.701 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.318 7.211 -9.450 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.068 8.529 -6.936 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.222 7.290 -7.894 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.469 7.051 -6.148 1.00 0.00 H new ATOM 358 N GLY A 25 5.888 4.910 -5.146 1.00 0.00 N ATOM 359 CA GLY A 25 6.148 4.245 -3.879 1.00 0.00 C ATOM 360 C GLY A 25 6.217 2.728 -4.060 1.00 0.00 C ATOM 361 O GLY A 25 6.946 2.047 -3.341 1.00 0.00 O ATOM 0 H GLY A 25 5.286 5.731 -5.082 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.086 4.608 -3.460 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.363 4.494 -3.165 1.00 0.00 H new ATOM 365 N SER A 26 5.448 2.243 -5.024 1.00 0.00 N ATOM 366 CA SER A 26 5.413 0.819 -5.308 1.00 0.00 C ATOM 367 C SER A 26 5.560 0.582 -6.812 1.00 0.00 C ATOM 368 O SER A 26 4.651 0.057 -7.454 1.00 0.00 O ATOM 369 CB SER A 26 4.117 0.186 -4.795 1.00 0.00 C ATOM 370 OG SER A 26 4.327 -0.574 -3.607 1.00 0.00 O ATOM 0 H SER A 26 4.844 2.811 -5.618 1.00 0.00 H new ATOM 0 HA SER A 26 6.247 0.346 -4.789 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.384 0.969 -4.600 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.697 -0.458 -5.568 1.00 0.00 H new ATOM 0 HG SER A 26 3.476 -0.960 -3.311 1.00 0.00 H new