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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 HIS : no HE2:sc= -10.7! C(o=-11!,f=-9.5!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -1.79! C(o=-1.8!,f=-4.2!) USER MOD Single : A 15 GLN : amide:sc= -5.4! C(o=-5.4!,f=-12!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 124:sc= 0.878 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.656 3.281 -1.679 1.00 0.00 N ATOM 93 CA ASP A 7 -18.269 2.901 -1.475 1.00 0.00 C ATOM 94 C ASP A 7 -17.414 3.484 -2.603 1.00 0.00 C ATOM 95 O ASP A 7 -16.289 3.925 -2.371 1.00 0.00 O ATOM 96 CB ASP A 7 -18.104 1.380 -1.495 1.00 0.00 C ATOM 97 CG ASP A 7 -18.684 0.651 -0.281 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.302 1.034 0.846 1.00 0.00 O ATOM 99 OD2 ASP A 7 -19.497 -0.271 -0.508 1.00 0.00 O ATOM 0 HA ASP A 7 -17.954 3.284 -0.504 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -18.579 0.990 -2.395 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.042 1.146 -1.568 1.00 0.00 H new ATOM 103 N SER A 8 -17.980 3.465 -3.801 1.00 0.00 N ATOM 104 CA SER A 8 -17.284 3.984 -4.966 1.00 0.00 C ATOM 105 C SER A 8 -16.728 5.378 -4.664 1.00 0.00 C ATOM 106 O SER A 8 -15.603 5.697 -5.047 1.00 0.00 O ATOM 107 CB SER A 8 -18.209 4.035 -6.183 1.00 0.00 C ATOM 108 OG SER A 8 -17.642 4.788 -7.253 1.00 0.00 O ATOM 0 H SER A 8 -18.913 3.098 -3.990 1.00 0.00 H new ATOM 0 HA SER A 8 -16.458 3.312 -5.199 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.417 3.021 -6.524 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.163 4.476 -5.895 1.00 0.00 H new ATOM 0 HG SER A 8 -18.262 4.796 -8.012 1.00 0.00 H new ATOM 113 N GLY A 9 -17.541 6.170 -3.981 1.00 0.00 N ATOM 114 CA GLY A 9 -17.144 7.521 -3.624 1.00 0.00 C ATOM 115 C GLY A 9 -15.724 7.543 -3.056 1.00 0.00 C ATOM 116 O GLY A 9 -15.067 8.583 -3.060 1.00 0.00 O ATOM 0 H GLY A 9 -18.473 5.902 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.198 8.164 -4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.840 7.926 -2.889 1.00 0.00 H new ATOM 120 N TYR A 10 -15.291 6.383 -2.583 1.00 0.00 N ATOM 121 CA TYR A 10 -13.960 6.257 -2.014 1.00 0.00 C ATOM 122 C TYR A 10 -12.989 5.642 -3.023 1.00 0.00 C ATOM 123 O TYR A 10 -12.011 6.276 -3.415 1.00 0.00 O ATOM 124 CB TYR A 10 -14.101 5.313 -0.817 1.00 0.00 C ATOM 125 CG TYR A 10 -13.089 4.165 -0.809 1.00 0.00 C ATOM 126 CD1 TYR A 10 -11.821 4.367 -0.305 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.446 2.928 -1.306 1.00 0.00 C ATOM 128 CE1 TYR A 10 -10.869 3.287 -0.296 1.00 0.00 C ATOM 129 CE2 TYR A 10 -12.495 1.848 -1.298 1.00 0.00 C ATOM 130 CZ TYR A 10 -11.252 2.080 -0.793 1.00 0.00 C ATOM 131 OH TYR A 10 -10.354 1.060 -0.786 1.00 0.00 O ATOM 0 H TYR A 10 -15.838 5.522 -2.582 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.569 7.234 -1.731 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.990 5.889 0.102 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.108 4.896 -0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.542 5.336 0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.439 2.771 -1.701 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.873 3.432 0.096 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.761 0.875 -1.684 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.767 0.258 -1.170 1.00 0.00 H new ATOM 140 N GLU A 11 -13.292 4.413 -3.415 1.00 0.00 N ATOM 141 CA GLU A 11 -12.458 3.705 -4.370 1.00 0.00 C ATOM 142 C GLU A 11 -12.073 4.629 -5.527 1.00 0.00 C ATOM 143 O GLU A 11 -10.901 4.961 -5.698 1.00 0.00 O ATOM 144 CB GLU A 11 -13.161 2.446 -4.884 1.00 0.00 C ATOM 145 CG GLU A 11 -12.145 1.407 -5.359 1.00 0.00 C ATOM 146 CD GLU A 11 -12.757 0.004 -5.365 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.565 -0.259 -6.282 1.00 0.00 O ATOM 148 OE2 GLU A 11 -12.402 -0.774 -4.453 1.00 0.00 O ATOM 0 H GLU A 11 -14.104 3.890 -3.088 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.546 3.391 -3.863 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.778 2.021 -4.093 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.830 2.708 -5.704 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.801 1.662 -6.361 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.271 1.424 -4.708 1.00 0.00 H new ATOM 153 N VAL A 12 -13.083 5.019 -6.291 1.00 0.00 N ATOM 154 CA VAL A 12 -12.865 5.898 -7.427 1.00 0.00 C ATOM 155 C VAL A 12 -12.097 7.139 -6.965 1.00 0.00 C ATOM 156 O VAL A 12 -11.477 7.827 -7.775 1.00 0.00 O ATOM 157 CB VAL A 12 -14.201 6.237 -8.092 1.00 0.00 C ATOM 158 CG1 VAL A 12 -15.072 7.092 -7.170 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.984 6.927 -9.439 1.00 0.00 C ATOM 0 H VAL A 12 -14.054 4.742 -6.146 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.258 5.400 -8.183 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.729 5.302 -8.277 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -16.015 7.318 -7.667 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.270 6.546 -6.247 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.552 8.021 -6.937 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.949 7.157 -9.890 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.425 7.850 -9.289 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.423 6.266 -10.100 1.00 0.00 H new ATOM 169 N HIS A 13 -12.165 7.389 -5.666 1.00 0.00 N ATOM 170 CA HIS A 13 -11.483 8.535 -5.087 1.00 0.00 C ATOM 171 C HIS A 13 -10.044 8.153 -4.735 1.00 0.00 C ATOM 172 O HIS A 13 -9.099 8.654 -5.341 1.00 0.00 O ATOM 173 CB HIS A 13 -12.262 9.081 -3.889 1.00 0.00 C ATOM 174 CG HIS A 13 -12.980 10.380 -4.163 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.023 10.841 -3.379 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.794 11.311 -5.142 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.439 11.998 -3.873 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.677 12.288 -4.967 1.00 0.00 N ATOM 0 H HIS A 13 -12.682 6.818 -4.997 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.438 9.343 -5.817 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -12.991 8.335 -3.572 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.573 9.227 -3.057 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.407 10.370 -2.560 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.054 11.262 -5.927 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.241 12.605 -3.479 1.00 0.00 H new ATOM 186 N HIS A 14 -9.924 7.267 -3.756 1.00 0.00 N ATOM 187 CA HIS A 14 -8.616 6.811 -3.316 1.00 0.00 C ATOM 188 C HIS A 14 -7.596 7.021 -4.437 1.00 0.00 C ATOM 189 O HIS A 14 -6.557 7.645 -4.227 1.00 0.00 O ATOM 190 CB HIS A 14 -8.680 5.361 -2.836 1.00 0.00 C ATOM 191 CG HIS A 14 -7.856 5.086 -1.600 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.891 3.876 -0.929 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.978 5.878 -0.921 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.066 3.947 0.105 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.501 5.188 0.108 1.00 0.00 N ATOM 0 H HIS A 14 -10.711 6.853 -3.256 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.289 7.401 -2.460 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.719 5.102 -2.633 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.340 4.708 -3.640 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -8.456 3.067 -1.187 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.715 6.894 -1.177 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.875 3.160 0.820 1.00 0.00 H new ATOM 203 N GLN A 15 -7.928 6.487 -5.603 1.00 0.00 N ATOM 204 CA GLN A 15 -7.053 6.607 -6.758 1.00 0.00 C ATOM 205 C GLN A 15 -6.532 8.041 -6.880 1.00 0.00 C ATOM 206 O GLN A 15 -5.542 8.288 -7.569 1.00 0.00 O ATOM 207 CB GLN A 15 -7.771 6.174 -8.037 1.00 0.00 C ATOM 208 CG GLN A 15 -6.862 6.335 -9.258 1.00 0.00 C ATOM 209 CD GLN A 15 -6.464 4.971 -9.826 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.329 4.738 -10.210 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.457 4.086 -9.860 1.00 0.00 N ATOM 0 H GLN A 15 -8.791 5.970 -5.773 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.201 5.941 -6.616 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.085 5.134 -7.948 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.674 6.769 -8.171 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.375 6.917 -10.024 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.968 6.893 -8.980 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.384 4.346 -9.523 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.291 3.147 -10.223 1.00 0.00 H new ATOM 218 N LYS A 16 -7.220 8.947 -6.202 1.00 0.00 N ATOM 219 CA LYS A 16 -6.838 10.349 -6.227 1.00 0.00 C ATOM 220 C LYS A 16 -5.311 10.457 -6.284 1.00 0.00 C ATOM 221 O LYS A 16 -4.767 11.145 -7.146 1.00 0.00 O ATOM 222 CB LYS A 16 -7.463 11.096 -5.048 1.00 0.00 C ATOM 223 CG LYS A 16 -7.356 12.610 -5.238 1.00 0.00 C ATOM 224 CD LYS A 16 -7.475 12.988 -6.716 1.00 0.00 C ATOM 225 CE LYS A 16 -8.862 12.639 -7.260 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.338 13.695 -8.180 1.00 0.00 N ATOM 0 H LYS A 16 -8.040 8.738 -5.632 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.226 10.833 -7.123 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.510 10.812 -4.947 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.964 10.806 -4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.140 13.108 -4.668 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.403 12.963 -4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.290 14.055 -6.838 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.712 12.464 -7.292 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.824 11.683 -7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.565 12.524 -6.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.280 13.443 -8.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.393 14.600 -7.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.676 13.786 -8.977 1.00 0.00 H new ATOM 236 N LEU A 17 -4.667 9.767 -5.355 1.00 0.00 N ATOM 237 CA LEU A 17 -3.216 9.777 -5.288 1.00 0.00 C ATOM 238 C LEU A 17 -2.707 8.342 -5.141 1.00 0.00 C ATOM 239 O LEU A 17 -1.533 8.067 -5.388 1.00 0.00 O ATOM 240 CB LEU A 17 -2.737 10.716 -4.180 1.00 0.00 C ATOM 241 CG LEU A 17 -1.782 11.831 -4.611 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.323 11.414 -4.403 1.00 0.00 C ATOM 243 CD2 LEU A 17 -2.055 12.260 -6.054 1.00 0.00 C ATOM 0 H LEU A 17 -5.123 9.197 -4.642 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.795 10.172 -6.212 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.611 11.173 -3.715 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.244 10.119 -3.413 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.963 12.699 -3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.335 12.224 -4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.153 11.197 -3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.111 10.524 -4.995 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.362 13.053 -6.335 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.919 11.407 -6.719 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.079 12.625 -6.138 1.00 0.00 H new ATOM 254 N VAL A 18 -3.615 7.464 -4.739 1.00 0.00 N ATOM 255 CA VAL A 18 -3.272 6.064 -4.555 1.00 0.00 C ATOM 256 C VAL A 18 -2.674 5.516 -5.854 1.00 0.00 C ATOM 257 O VAL A 18 -2.119 4.419 -5.871 1.00 0.00 O ATOM 258 CB VAL A 18 -4.501 5.281 -4.088 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.118 3.860 -3.667 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.217 6.015 -2.951 1.00 0.00 C ATOM 0 H VAL A 18 -4.587 7.695 -4.536 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.517 5.955 -3.776 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.192 5.207 -4.928 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.009 3.325 -3.339 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.672 3.338 -4.513 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.400 3.904 -2.848 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.087 5.438 -2.637 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.536 6.133 -2.108 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.539 6.997 -3.298 1.00 0.00 H new ATOM 270 N PHE A 19 -2.808 6.305 -6.909 1.00 0.00 N ATOM 271 CA PHE A 19 -2.287 5.913 -8.207 1.00 0.00 C ATOM 272 C PHE A 19 -1.058 6.745 -8.580 1.00 0.00 C ATOM 273 O PHE A 19 -0.485 6.566 -9.653 1.00 0.00 O ATOM 274 CB PHE A 19 -3.394 6.175 -9.231 1.00 0.00 C ATOM 275 CG PHE A 19 -3.489 7.633 -9.685 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.054 8.630 -8.869 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.008 7.932 -10.906 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.143 9.983 -9.291 1.00 0.00 C ATOM 279 CE2 PHE A 19 -4.096 9.285 -11.328 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.661 10.282 -10.512 1.00 0.00 C ATOM 0 H PHE A 19 -3.270 7.214 -6.892 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.990 4.864 -8.187 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.225 5.544 -10.103 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.350 5.876 -8.802 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.641 8.393 -7.900 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.353 7.140 -11.555 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.799 10.775 -8.642 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.509 9.522 -12.297 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.727 11.311 -10.834 1.00 0.00 H new ATOM 289 N PHE A 20 -0.688 7.635 -7.672 1.00 0.00 N ATOM 290 CA PHE A 20 0.462 8.495 -7.891 1.00 0.00 C ATOM 291 C PHE A 20 1.443 8.407 -6.720 1.00 0.00 C ATOM 292 O PHE A 20 2.654 8.339 -6.925 1.00 0.00 O ATOM 293 CB PHE A 20 -0.064 9.929 -7.993 1.00 0.00 C ATOM 294 CG PHE A 20 0.540 10.732 -9.146 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.888 10.773 -9.315 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.273 11.406 -10.005 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.449 11.517 -10.386 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.288 12.151 -11.075 1.00 0.00 C ATOM 299 CZ PHE A 20 1.636 12.192 -11.244 1.00 0.00 C ATOM 0 H PHE A 20 -1.165 7.779 -6.782 1.00 0.00 H new ATOM 0 HA PHE A 20 0.988 8.189 -8.795 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.147 9.900 -8.112 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.140 10.448 -7.056 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.533 10.239 -8.633 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.344 11.374 -9.872 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.520 11.547 -10.520 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.357 12.686 -11.756 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.062 12.760 -12.058 1.00 0.00 H new ATOM 308 N ALA A 21 0.883 8.413 -5.519 1.00 0.00 N ATOM 309 CA ALA A 21 1.695 8.333 -4.316 1.00 0.00 C ATOM 310 C ALA A 21 1.911 6.864 -3.947 1.00 0.00 C ATOM 311 O ALA A 21 2.711 6.553 -3.065 1.00 0.00 O ATOM 312 CB ALA A 21 1.021 9.123 -3.192 1.00 0.00 C ATOM 0 H ALA A 21 -0.122 8.472 -5.353 1.00 0.00 H new ATOM 0 HA ALA A 21 2.676 8.778 -4.485 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.630 9.063 -2.290 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.918 10.166 -3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.035 8.703 -2.993 1.00 0.00 H new ATOM 318 N GLU A 22 1.184 5.999 -4.640 1.00 0.00 N ATOM 319 CA GLU A 22 1.287 4.571 -4.398 1.00 0.00 C ATOM 320 C GLU A 22 2.226 3.925 -5.417 1.00 0.00 C ATOM 321 O GLU A 22 2.824 2.885 -5.145 1.00 0.00 O ATOM 322 CB GLU A 22 -0.092 3.909 -4.426 1.00 0.00 C ATOM 323 CG GLU A 22 -0.170 2.760 -3.419 1.00 0.00 C ATOM 324 CD GLU A 22 0.464 1.489 -3.988 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.088 1.128 -5.124 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.309 0.908 -3.274 1.00 0.00 O ATOM 0 H GLU A 22 0.521 6.261 -5.370 1.00 0.00 H new ATOM 0 HA GLU A 22 1.706 4.421 -3.403 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.859 4.649 -4.199 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.299 3.533 -5.428 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.339 3.044 -2.498 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.211 2.567 -3.161 1.00 0.00 H new ATOM 331 N ASP A 23 2.327 4.567 -6.571 1.00 0.00 N ATOM 332 CA ASP A 23 3.183 4.068 -7.634 1.00 0.00 C ATOM 333 C ASP A 23 4.589 4.646 -7.465 1.00 0.00 C ATOM 334 O ASP A 23 5.508 4.278 -8.195 1.00 0.00 O ATOM 335 CB ASP A 23 2.659 4.492 -9.008 1.00 0.00 C ATOM 336 CG ASP A 23 2.518 3.359 -10.025 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.720 2.196 -9.610 1.00 0.00 O ATOM 338 OD2 ASP A 23 2.210 3.679 -11.193 1.00 0.00 O ATOM 0 H ASP A 23 1.830 5.429 -6.794 1.00 0.00 H new ATOM 0 HA ASP A 23 3.196 2.980 -7.573 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.686 4.966 -8.878 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.330 5.247 -9.419 1.00 0.00 H new ATOM 342 N VAL A 24 4.713 5.542 -6.496 1.00 0.00 N ATOM 343 CA VAL A 24 5.992 6.174 -6.220 1.00 0.00 C ATOM 344 C VAL A 24 6.849 5.231 -5.374 1.00 0.00 C ATOM 345 O VAL A 24 7.417 4.270 -5.889 1.00 0.00 O ATOM 346 CB VAL A 24 5.772 7.536 -5.561 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.648 8.641 -6.613 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.544 7.510 -4.647 1.00 0.00 C ATOM 0 H VAL A 24 3.949 5.845 -5.893 1.00 0.00 H new ATOM 0 HA VAL A 24 6.533 6.362 -7.147 1.00 0.00 H new ATOM 0 HB VAL A 24 6.645 7.755 -4.946 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.492 9.599 -6.117 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.562 8.683 -7.206 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.802 8.428 -7.266 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.409 8.491 -4.190 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.660 7.258 -5.233 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.687 6.763 -3.866 1.00 0.00 H new ATOM 358 N GLY A 25 6.917 5.542 -4.086 1.00 0.00 N ATOM 359 CA GLY A 25 7.696 4.734 -3.162 1.00 0.00 C ATOM 360 C GLY A 25 7.545 3.244 -3.474 1.00 0.00 C ATOM 361 O GLY A 25 8.437 2.451 -3.180 1.00 0.00 O ATOM 0 H GLY A 25 6.446 6.341 -3.662 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.747 5.017 -3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.372 4.930 -2.140 1.00 0.00 H new ATOM 365 N SER A 26 6.407 2.909 -4.064 1.00 0.00 N ATOM 366 CA SER A 26 6.126 1.527 -4.419 1.00 0.00 C ATOM 367 C SER A 26 6.198 1.352 -5.937 1.00 0.00 C ATOM 368 O SER A 26 5.294 0.777 -6.541 1.00 0.00 O ATOM 369 CB SER A 26 4.755 1.093 -3.897 1.00 0.00 C ATOM 370 OG SER A 26 4.070 2.158 -3.243 1.00 0.00 O ATOM 0 H SER A 26 5.669 3.570 -4.305 1.00 0.00 H new ATOM 0 HA SER A 26 6.879 0.893 -3.952 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.150 0.729 -4.727 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.878 0.261 -3.203 1.00 0.00 H new ATOM 0 HG SER A 26 3.195 2.292 -3.664 1.00 0.00 H new