USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=6 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 HD1:sc= -2.16 F(o=-4.6!,f=-2.1) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -141:sc= 0.0223 (180deg=0) 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= -0.733 K(o=-0.73,f=-1.6) USER MOD Single : A 15 GLN : amide:sc= -2.34! C(o=-2.3!,f=-3.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -20.061 3.462 -2.611 1.00 0.00 N ATOM 93 CA ASP A 7 -18.775 2.810 -2.438 1.00 0.00 C ATOM 94 C ASP A 7 -17.796 3.337 -3.490 1.00 0.00 C ATOM 95 O ASP A 7 -16.630 3.587 -3.189 1.00 0.00 O ATOM 96 CB ASP A 7 -18.894 1.296 -2.619 1.00 0.00 C ATOM 97 CG ASP A 7 -19.950 0.621 -1.742 1.00 0.00 C ATOM 98 OD1 ASP A 7 -20.418 1.295 -0.798 1.00 0.00 O ATOM 99 OD2 ASP A 7 -20.266 -0.552 -2.034 1.00 0.00 O ATOM 0 HA ASP A 7 -18.422 3.024 -1.429 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -19.124 1.087 -3.664 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.925 0.843 -2.409 1.00 0.00 H new ATOM 103 N SER A 8 -18.307 3.489 -4.703 1.00 0.00 N ATOM 104 CA SER A 8 -17.493 3.981 -5.801 1.00 0.00 C ATOM 105 C SER A 8 -16.943 5.368 -5.466 1.00 0.00 C ATOM 106 O SER A 8 -15.862 5.738 -5.918 1.00 0.00 O ATOM 107 CB SER A 8 -18.295 4.029 -7.104 1.00 0.00 C ATOM 108 OG SER A 8 -17.487 4.406 -8.215 1.00 0.00 O ATOM 0 H SER A 8 -19.275 3.280 -4.949 1.00 0.00 H new ATOM 0 HA SER A 8 -16.660 3.292 -5.943 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.738 3.051 -7.293 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.118 4.736 -6.997 1.00 0.00 H new ATOM 0 HG SER A 8 -18.035 4.423 -9.027 1.00 0.00 H new ATOM 113 N GLY A 9 -17.716 6.099 -4.674 1.00 0.00 N ATOM 114 CA GLY A 9 -17.320 7.438 -4.271 1.00 0.00 C ATOM 115 C GLY A 9 -15.996 7.412 -3.503 1.00 0.00 C ATOM 116 O GLY A 9 -15.407 8.458 -3.239 1.00 0.00 O ATOM 0 H GLY A 9 -18.613 5.789 -4.301 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.221 8.072 -5.152 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.098 7.879 -3.647 1.00 0.00 H new ATOM 120 N TYR A 10 -15.568 6.204 -3.167 1.00 0.00 N ATOM 121 CA TYR A 10 -14.325 6.027 -2.437 1.00 0.00 C ATOM 122 C TYR A 10 -13.223 5.487 -3.350 1.00 0.00 C ATOM 123 O TYR A 10 -12.204 6.146 -3.555 1.00 0.00 O ATOM 124 CB TYR A 10 -14.620 4.995 -1.347 1.00 0.00 C ATOM 125 CG TYR A 10 -13.618 3.839 -1.297 1.00 0.00 C ATOM 126 CD1 TYR A 10 -12.423 3.991 -0.624 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.909 2.645 -1.926 1.00 0.00 C ATOM 128 CE1 TYR A 10 -11.480 2.903 -0.578 1.00 0.00 C ATOM 129 CE2 TYR A 10 -12.966 1.557 -1.879 1.00 0.00 C ATOM 130 CZ TYR A 10 -11.798 1.741 -1.208 1.00 0.00 C ATOM 131 OH TYR A 10 -10.907 0.714 -1.164 1.00 0.00 O ATOM 0 H TYR A 10 -16.060 5.338 -3.387 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.980 6.978 -2.031 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.629 5.496 -0.379 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.619 4.590 -1.506 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.195 4.925 -0.132 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.844 2.527 -2.453 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.541 3.008 -0.055 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.182 0.617 -2.365 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.268 -0.053 -1.656 1.00 0.00 H new ATOM 140 N GLU A 11 -13.463 4.294 -3.872 1.00 0.00 N ATOM 141 CA GLU A 11 -12.503 3.658 -4.759 1.00 0.00 C ATOM 142 C GLU A 11 -11.999 4.658 -5.800 1.00 0.00 C ATOM 143 O GLU A 11 -10.794 4.860 -5.940 1.00 0.00 O ATOM 144 CB GLU A 11 -13.111 2.425 -5.432 1.00 0.00 C ATOM 145 CG GLU A 11 -14.270 2.817 -6.351 1.00 0.00 C ATOM 146 CD GLU A 11 -15.139 1.604 -6.684 1.00 0.00 C ATOM 147 OE1 GLU A 11 -15.842 1.140 -5.762 1.00 0.00 O ATOM 148 OE2 GLU A 11 -15.082 1.170 -7.855 1.00 0.00 O ATOM 0 H GLU A 11 -14.308 3.750 -3.698 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.653 3.324 -4.163 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -12.345 1.906 -6.008 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.465 1.729 -4.672 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -14.878 3.583 -5.869 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.879 3.252 -7.271 1.00 0.00 H new ATOM 153 N VAL A 12 -12.946 5.259 -6.506 1.00 0.00 N ATOM 154 CA VAL A 12 -12.614 6.233 -7.530 1.00 0.00 C ATOM 155 C VAL A 12 -11.924 7.434 -6.882 1.00 0.00 C ATOM 156 O VAL A 12 -11.210 8.181 -7.549 1.00 0.00 O ATOM 157 CB VAL A 12 -13.870 6.618 -8.314 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.806 7.480 -7.464 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.506 7.328 -9.621 1.00 0.00 C ATOM 0 H VAL A 12 -13.945 5.089 -6.388 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.916 5.806 -8.250 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.399 5.700 -8.568 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.691 7.739 -8.046 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.106 6.924 -6.576 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.289 8.392 -7.164 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.417 7.591 -10.158 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.942 8.234 -9.398 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.899 6.666 -10.238 1.00 0.00 H new ATOM 169 N HIS A 13 -12.161 7.584 -5.586 1.00 0.00 N ATOM 170 CA HIS A 13 -11.571 8.683 -4.839 1.00 0.00 C ATOM 171 C HIS A 13 -10.173 8.285 -4.362 1.00 0.00 C ATOM 172 O HIS A 13 -9.173 8.807 -4.856 1.00 0.00 O ATOM 173 CB HIS A 13 -12.488 9.112 -3.693 1.00 0.00 C ATOM 174 CG HIS A 13 -13.102 10.480 -3.878 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.172 10.930 -3.125 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.783 11.491 -4.737 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.477 12.157 -3.522 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.615 12.503 -4.522 1.00 0.00 N ATOM 0 H HIS A 13 -12.753 6.963 -5.035 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.463 9.553 -5.487 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.287 8.378 -3.586 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.919 9.103 -2.763 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.646 10.406 -2.389 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.988 11.471 -5.468 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.269 12.775 -3.124 1.00 0.00 H new ATOM 186 N HIS A 14 -10.146 7.365 -3.409 1.00 0.00 N ATOM 187 CA HIS A 14 -8.885 6.893 -2.860 1.00 0.00 C ATOM 188 C HIS A 14 -7.767 7.115 -3.879 1.00 0.00 C ATOM 189 O HIS A 14 -6.803 7.829 -3.601 1.00 0.00 O ATOM 190 CB HIS A 14 -9.001 5.433 -2.414 1.00 0.00 C ATOM 191 CG HIS A 14 -7.885 4.980 -1.504 1.00 0.00 C ATOM 192 ND1 HIS A 14 -6.731 5.602 -1.131 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -7.891 3.751 -0.866 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -6.068 4.797 -0.309 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -6.784 3.649 -0.145 1.00 0.00 N flip ATOM 0 H HIS A 14 -10.976 6.934 -3.003 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.634 7.467 -1.968 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.953 5.295 -1.902 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.018 4.794 -3.297 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.666 3.003 -0.943 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.117 5.016 0.154 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.515 2.852 0.431 1.00 0.00 H new ATOM 203 N GLN A 15 -7.931 6.492 -5.036 1.00 0.00 N ATOM 204 CA GLN A 15 -6.947 6.613 -6.098 1.00 0.00 C ATOM 205 C GLN A 15 -6.588 8.084 -6.322 1.00 0.00 C ATOM 206 O GLN A 15 -5.657 8.392 -7.066 1.00 0.00 O ATOM 207 CB GLN A 15 -7.452 5.970 -7.390 1.00 0.00 C ATOM 208 CG GLN A 15 -6.286 5.451 -8.237 1.00 0.00 C ATOM 209 CD GLN A 15 -6.227 3.923 -8.214 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.293 3.320 -7.711 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.274 3.333 -8.785 1.00 0.00 N ATOM 0 H GLN A 15 -8.731 5.901 -5.262 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.046 6.080 -5.794 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.127 5.148 -7.152 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.026 6.698 -7.963 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.396 5.798 -9.264 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.348 5.860 -7.860 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.022 3.899 -9.187 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.329 2.315 -8.821 1.00 0.00 H new ATOM 218 N LYS A 16 -7.343 8.953 -5.667 1.00 0.00 N ATOM 219 CA LYS A 16 -7.116 10.381 -5.786 1.00 0.00 C ATOM 220 C LYS A 16 -5.634 10.637 -6.073 1.00 0.00 C ATOM 221 O LYS A 16 -5.292 11.551 -6.820 1.00 0.00 O ATOM 222 CB LYS A 16 -7.636 11.113 -4.547 1.00 0.00 C ATOM 223 CG LYS A 16 -6.484 11.715 -3.740 1.00 0.00 C ATOM 224 CD LYS A 16 -6.421 11.109 -2.338 1.00 0.00 C ATOM 225 CE LYS A 16 -5.392 9.977 -2.276 1.00 0.00 C ATOM 226 NZ LYS A 16 -5.648 9.107 -1.105 1.00 0.00 N ATOM 0 H LYS A 16 -8.114 8.694 -5.051 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.679 10.785 -6.627 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.324 11.902 -4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.200 10.421 -3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.541 11.539 -4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.612 12.795 -3.668 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.161 11.882 -1.615 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.403 10.728 -2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.436 9.387 -3.191 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.387 10.394 -2.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.743 8.824 -0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.214 9.626 -0.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.168 8.259 -1.409 1.00 0.00 H new ATOM 236 N LEU A 17 -4.796 9.811 -5.462 1.00 0.00 N ATOM 237 CA LEU A 17 -3.360 9.935 -5.643 1.00 0.00 C ATOM 238 C LEU A 17 -2.713 8.555 -5.511 1.00 0.00 C ATOM 239 O LEU A 17 -1.660 8.302 -6.093 1.00 0.00 O ATOM 240 CB LEU A 17 -2.787 10.978 -4.680 1.00 0.00 C ATOM 241 CG LEU A 17 -2.583 12.381 -5.255 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.934 13.453 -4.221 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.163 12.550 -5.796 1.00 0.00 C ATOM 0 H LEU A 17 -5.084 9.054 -4.842 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.132 10.300 -6.644 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.452 11.053 -3.819 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.828 10.615 -4.311 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.265 12.509 -6.096 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.780 14.441 -4.655 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.977 13.345 -3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.295 13.338 -3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.044 13.556 -6.199 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.446 12.395 -4.990 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.985 11.820 -6.585 1.00 0.00 H new ATOM 254 N VAL A 18 -3.370 7.699 -4.741 1.00 0.00 N ATOM 255 CA VAL A 18 -2.872 6.353 -4.526 1.00 0.00 C ATOM 256 C VAL A 18 -2.066 5.909 -5.750 1.00 0.00 C ATOM 257 O VAL A 18 -0.839 5.863 -5.705 1.00 0.00 O ATOM 258 CB VAL A 18 -4.033 5.411 -4.201 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.575 4.266 -3.293 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.199 6.175 -3.572 1.00 0.00 C ATOM 0 H VAL A 18 -4.243 7.913 -4.259 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.200 6.327 -3.668 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.382 4.976 -5.137 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.420 3.612 -3.078 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.793 3.695 -3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.186 4.675 -2.360 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.011 5.482 -3.351 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.867 6.651 -2.649 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.552 6.937 -4.267 1.00 0.00 H new ATOM 270 N PHE A 19 -2.792 5.594 -6.813 1.00 0.00 N ATOM 271 CA PHE A 19 -2.161 5.155 -8.046 1.00 0.00 C ATOM 272 C PHE A 19 -0.965 6.044 -8.396 1.00 0.00 C ATOM 273 O PHE A 19 -0.013 5.589 -9.029 1.00 0.00 O ATOM 274 CB PHE A 19 -3.211 5.275 -9.153 1.00 0.00 C ATOM 275 CG PHE A 19 -3.539 6.716 -9.547 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.767 7.649 -8.584 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.603 7.063 -10.860 1.00 0.00 C ATOM 278 CE1 PHE A 19 -4.072 8.987 -8.951 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.908 8.401 -11.226 1.00 0.00 C ATOM 280 CZ PHE A 19 -4.136 9.334 -10.264 1.00 0.00 C ATOM 0 H PHE A 19 -3.811 5.634 -6.846 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.800 4.132 -7.936 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.857 4.740 -10.034 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.126 4.781 -8.826 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.716 7.373 -7.541 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.422 6.322 -11.624 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.253 9.729 -8.187 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.959 8.677 -12.269 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.368 10.351 -10.543 1.00 0.00 H new ATOM 289 N PHE A 20 -1.054 7.295 -7.970 1.00 0.00 N ATOM 290 CA PHE A 20 0.008 8.253 -8.230 1.00 0.00 C ATOM 291 C PHE A 20 1.159 8.076 -7.239 1.00 0.00 C ATOM 292 O PHE A 20 2.246 7.639 -7.615 1.00 0.00 O ATOM 293 CB PHE A 20 -0.593 9.647 -8.052 1.00 0.00 C ATOM 294 CG PHE A 20 -0.241 10.624 -9.176 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.025 11.109 -9.283 1.00 0.00 C ATOM 296 CD2 PHE A 20 -1.194 11.009 -10.067 1.00 0.00 C ATOM 297 CE1 PHE A 20 1.352 12.016 -10.325 1.00 0.00 C ATOM 298 CE2 PHE A 20 -0.867 11.916 -11.109 1.00 0.00 C ATOM 299 CZ PHE A 20 0.400 12.400 -11.217 1.00 0.00 C ATOM 0 H PHE A 20 -1.846 7.668 -7.446 1.00 0.00 H new ATOM 0 HA PHE A 20 0.403 8.107 -9.235 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.677 9.559 -7.988 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.250 10.061 -7.104 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.782 10.804 -8.575 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.200 10.625 -9.982 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.357 12.401 -10.409 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.624 12.222 -11.816 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.650 13.089 -12.011 1.00 0.00 H new ATOM 308 N ALA A 21 0.882 8.424 -5.990 1.00 0.00 N ATOM 309 CA ALA A 21 1.882 8.310 -4.943 1.00 0.00 C ATOM 310 C ALA A 21 2.267 6.840 -4.768 1.00 0.00 C ATOM 311 O ALA A 21 3.438 6.483 -4.882 1.00 0.00 O ATOM 312 CB ALA A 21 1.342 8.928 -3.652 1.00 0.00 C ATOM 0 H ALA A 21 -0.021 8.785 -5.681 1.00 0.00 H new ATOM 0 HA ALA A 21 2.785 8.857 -5.214 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.092 8.843 -2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.112 9.980 -3.821 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.437 8.403 -3.348 1.00 0.00 H new ATOM 318 N GLU A 22 1.258 6.025 -4.495 1.00 0.00 N ATOM 319 CA GLU A 22 1.476 4.600 -4.305 1.00 0.00 C ATOM 320 C GLU A 22 2.552 4.095 -5.266 1.00 0.00 C ATOM 321 O GLU A 22 3.366 3.249 -4.903 1.00 0.00 O ATOM 322 CB GLU A 22 0.172 3.819 -4.480 1.00 0.00 C ATOM 323 CG GLU A 22 0.204 2.515 -3.679 1.00 0.00 C ATOM 324 CD GLU A 22 1.589 1.870 -3.737 1.00 0.00 C ATOM 325 OE1 GLU A 22 1.898 1.283 -4.797 1.00 0.00 O ATOM 326 OE2 GLU A 22 2.309 1.978 -2.721 1.00 0.00 O ATOM 0 H GLU A 22 0.287 6.324 -4.401 1.00 0.00 H new ATOM 0 HA GLU A 22 1.824 4.438 -3.285 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.669 4.430 -4.153 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.015 3.598 -5.536 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.065 2.715 -2.642 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.540 1.823 -4.074 1.00 0.00 H new ATOM 331 N ASP A 23 2.521 4.635 -6.476 1.00 0.00 N ATOM 332 CA ASP A 23 3.483 4.249 -7.493 1.00 0.00 C ATOM 333 C ASP A 23 4.869 4.768 -7.102 1.00 0.00 C ATOM 334 O ASP A 23 5.835 4.009 -7.075 1.00 0.00 O ATOM 335 CB ASP A 23 3.120 4.851 -8.853 1.00 0.00 C ATOM 336 CG ASP A 23 3.077 3.853 -10.011 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.067 2.639 -9.714 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.057 4.326 -11.168 1.00 0.00 O ATOM 0 H ASP A 23 1.844 5.337 -6.774 1.00 0.00 H new ATOM 0 HA ASP A 23 3.477 3.161 -7.566 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.146 5.333 -8.772 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.842 5.631 -9.092 1.00 0.00 H new ATOM 342 N VAL A 24 4.920 6.059 -6.807 1.00 0.00 N ATOM 343 CA VAL A 24 6.170 6.688 -6.418 1.00 0.00 C ATOM 344 C VAL A 24 6.487 6.328 -4.966 1.00 0.00 C ATOM 345 O VAL A 24 5.605 6.356 -4.109 1.00 0.00 O ATOM 346 CB VAL A 24 6.093 8.197 -6.657 1.00 0.00 C ATOM 347 CG1 VAL A 24 6.215 8.524 -8.147 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.805 8.780 -6.071 1.00 0.00 C ATOM 0 H VAL A 24 4.116 6.686 -6.830 1.00 0.00 H new ATOM 0 HA VAL A 24 6.991 6.317 -7.031 1.00 0.00 H new ATOM 0 HB VAL A 24 6.935 8.661 -6.143 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.157 9.603 -8.289 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.171 8.160 -8.522 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.404 8.042 -8.693 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.775 9.854 -6.255 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.944 8.307 -6.543 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.777 8.595 -4.997 1.00 0.00 H new ATOM 358 N GLY A 25 7.749 6.000 -4.732 1.00 0.00 N ATOM 359 CA GLY A 25 8.192 5.634 -3.396 1.00 0.00 C ATOM 360 C GLY A 25 7.995 4.139 -3.144 1.00 0.00 C ATOM 361 O GLY A 25 8.853 3.489 -2.546 1.00 0.00 O ATOM 0 H GLY A 25 8.479 5.980 -5.444 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.244 5.891 -3.275 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.636 6.208 -2.655 1.00 0.00 H new ATOM 365 N SER A 26 6.863 3.635 -3.611 1.00 0.00 N ATOM 366 CA SER A 26 6.542 2.230 -3.442 1.00 0.00 C ATOM 367 C SER A 26 7.811 1.384 -3.575 1.00 0.00 C ATOM 368 O SER A 26 7.934 0.339 -2.938 1.00 0.00 O ATOM 369 CB SER A 26 5.495 1.777 -4.461 1.00 0.00 C ATOM 370 OG SER A 26 5.857 0.552 -5.092 1.00 0.00 O ATOM 0 H SER A 26 6.155 4.177 -4.107 1.00 0.00 H new ATOM 0 HA SER A 26 6.123 2.093 -2.445 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.533 1.657 -3.963 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.368 2.551 -5.218 1.00 0.00 H new ATOM 0 HG SER A 26 5.162 0.297 -5.734 1.00 0.00 H new