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= -1.73! C(o=-1.7!,f=-4.2!) USER MOD Single : A 14 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.042) USER MOD Single : A 15 GLN : amide:sc= -0.846 X(o=-0.85,f=-1.2) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.415 3.048 -1.385 1.00 0.00 N ATOM 93 CA ASP A 7 -18.002 2.814 -1.137 1.00 0.00 C ATOM 94 C ASP A 7 -17.188 3.319 -2.329 1.00 0.00 C ATOM 95 O ASP A 7 -16.133 3.927 -2.152 1.00 0.00 O ATOM 96 CB ASP A 7 -17.714 1.320 -0.967 1.00 0.00 C ATOM 97 CG ASP A 7 -17.315 0.896 0.448 1.00 0.00 C ATOM 98 OD1 ASP A 7 -17.402 1.761 1.347 1.00 0.00 O ATOM 99 OD2 ASP A 7 -16.930 -0.283 0.599 1.00 0.00 O ATOM 0 HA ASP A 7 -17.728 3.342 -0.223 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -18.600 0.758 -1.262 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -16.915 1.039 -1.653 1.00 0.00 H new ATOM 103 N SER A 8 -17.709 3.049 -3.517 1.00 0.00 N ATOM 104 CA SER A 8 -17.043 3.469 -4.739 1.00 0.00 C ATOM 105 C SER A 8 -16.597 4.928 -4.616 1.00 0.00 C ATOM 106 O SER A 8 -15.460 5.261 -4.945 1.00 0.00 O ATOM 107 CB SER A 8 -17.958 3.294 -5.953 1.00 0.00 C ATOM 108 OG SER A 8 -17.468 3.991 -7.095 1.00 0.00 O ATOM 0 H SER A 8 -18.584 2.545 -3.660 1.00 0.00 H new ATOM 0 HA SER A 8 -16.166 2.838 -4.885 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.050 2.234 -6.187 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.957 3.655 -5.709 1.00 0.00 H new ATOM 0 HG SER A 8 -18.079 3.853 -7.849 1.00 0.00 H new ATOM 113 N GLY A 9 -17.515 5.757 -4.142 1.00 0.00 N ATOM 114 CA GLY A 9 -17.229 7.171 -3.970 1.00 0.00 C ATOM 115 C GLY A 9 -15.831 7.382 -3.387 1.00 0.00 C ATOM 116 O GLY A 9 -15.232 8.440 -3.570 1.00 0.00 O ATOM 0 H GLY A 9 -18.458 5.477 -3.872 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.307 7.681 -4.930 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.973 7.618 -3.311 1.00 0.00 H new ATOM 120 N TYR A 10 -15.352 6.358 -2.697 1.00 0.00 N ATOM 121 CA TYR A 10 -14.034 6.418 -2.087 1.00 0.00 C ATOM 122 C TYR A 10 -12.995 5.702 -2.952 1.00 0.00 C ATOM 123 O TYR A 10 -12.041 6.321 -3.423 1.00 0.00 O ATOM 124 CB TYR A 10 -14.157 5.686 -0.748 1.00 0.00 C ATOM 125 CG TYR A 10 -13.095 4.606 -0.531 1.00 0.00 C ATOM 126 CD1 TYR A 10 -11.848 4.949 -0.051 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.386 3.286 -0.815 1.00 0.00 C ATOM 128 CE1 TYR A 10 -10.849 3.932 0.153 1.00 0.00 C ATOM 129 CE2 TYR A 10 -12.387 2.269 -0.609 1.00 0.00 C ATOM 130 CZ TYR A 10 -11.168 2.644 -0.135 1.00 0.00 C ATOM 131 OH TYR A 10 -10.225 1.682 0.057 1.00 0.00 O ATOM 0 H TYR A 10 -15.852 5.482 -2.547 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.711 7.453 -1.971 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.091 6.414 0.060 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.144 5.229 -0.685 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.621 5.981 0.172 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.362 3.017 -1.191 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.868 4.188 0.527 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.601 1.233 -0.826 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.594 0.808 -0.190 1.00 0.00 H new ATOM 140 N GLU A 11 -13.215 4.409 -3.137 1.00 0.00 N ATOM 141 CA GLU A 11 -12.310 3.602 -3.939 1.00 0.00 C ATOM 142 C GLU A 11 -11.894 4.365 -5.198 1.00 0.00 C ATOM 143 O GLU A 11 -10.735 4.753 -5.340 1.00 0.00 O ATOM 144 CB GLU A 11 -12.944 2.257 -4.296 1.00 0.00 C ATOM 145 CG GLU A 11 -11.875 1.177 -4.477 1.00 0.00 C ATOM 146 CD GLU A 11 -12.317 0.134 -5.505 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.546 -0.069 -5.614 1.00 0.00 O ATOM 148 OE2 GLU A 11 -11.418 -0.437 -6.157 1.00 0.00 O ATOM 0 H GLU A 11 -14.007 3.899 -2.745 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.416 3.398 -3.349 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.638 1.958 -3.511 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.524 2.357 -5.213 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.940 1.636 -4.799 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.679 0.691 -3.521 1.00 0.00 H new ATOM 153 N VAL A 12 -12.862 4.556 -6.082 1.00 0.00 N ATOM 154 CA VAL A 12 -12.611 5.265 -7.326 1.00 0.00 C ATOM 155 C VAL A 12 -11.935 6.603 -7.017 1.00 0.00 C ATOM 156 O VAL A 12 -11.274 7.182 -7.878 1.00 0.00 O ATOM 157 CB VAL A 12 -13.915 5.422 -8.111 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.885 6.356 -7.385 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.642 5.914 -9.534 1.00 0.00 C ATOM 0 H VAL A 12 -13.822 4.232 -5.962 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.932 4.695 -7.960 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.384 4.441 -8.179 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.803 6.449 -7.965 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.117 5.947 -6.402 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.427 7.338 -7.270 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.585 6.017 -10.071 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.139 6.880 -9.495 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.007 5.195 -10.052 1.00 0.00 H new ATOM 169 N HIS A 13 -12.125 7.056 -5.787 1.00 0.00 N ATOM 170 CA HIS A 13 -11.541 8.315 -5.355 1.00 0.00 C ATOM 171 C HIS A 13 -10.104 8.082 -4.888 1.00 0.00 C ATOM 172 O HIS A 13 -9.156 8.512 -5.544 1.00 0.00 O ATOM 173 CB HIS A 13 -12.412 8.977 -4.284 1.00 0.00 C ATOM 174 CG HIS A 13 -13.180 10.181 -4.775 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.286 10.686 -4.115 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.988 10.975 -5.869 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.732 11.736 -4.789 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.928 11.913 -5.875 1.00 0.00 N ATOM 0 H HIS A 13 -12.675 6.574 -5.076 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.505 9.010 -6.194 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.118 8.241 -3.898 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.778 9.278 -3.450 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.690 10.313 -3.256 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.205 10.860 -6.604 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.584 12.345 -4.524 1.00 0.00 H new ATOM 186 N HIS A 14 -9.986 7.398 -3.759 1.00 0.00 N ATOM 187 CA HIS A 14 -8.679 7.102 -3.197 1.00 0.00 C ATOM 188 C HIS A 14 -7.615 7.200 -4.292 1.00 0.00 C ATOM 189 O HIS A 14 -6.646 7.946 -4.156 1.00 0.00 O ATOM 190 CB HIS A 14 -8.685 5.741 -2.497 1.00 0.00 C ATOM 191 CG HIS A 14 -7.646 5.606 -1.410 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.496 4.456 -0.655 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.707 6.486 -0.959 1.00 0.00 C ATOM 194 CE1 HIS A 14 -6.510 4.647 0.209 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.023 5.907 0.019 1.00 0.00 N ATOM 0 H HIS A 14 -10.774 7.041 -3.219 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.433 7.839 -2.432 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.671 5.570 -2.066 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.522 4.961 -3.240 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.547 7.486 -1.335 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.154 3.931 0.936 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.259 6.334 0.543 1.00 0.00 H new ATOM 203 N GLN A 15 -7.832 6.437 -5.353 1.00 0.00 N ATOM 204 CA GLN A 15 -6.904 6.428 -6.471 1.00 0.00 C ATOM 205 C GLN A 15 -6.512 7.860 -6.847 1.00 0.00 C ATOM 206 O GLN A 15 -5.521 8.073 -7.544 1.00 0.00 O ATOM 207 CB GLN A 15 -7.497 5.689 -7.672 1.00 0.00 C ATOM 208 CG GLN A 15 -6.485 5.599 -8.815 1.00 0.00 C ATOM 209 CD GLN A 15 -5.767 4.248 -8.808 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.566 4.156 -8.612 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.566 3.210 -9.033 1.00 0.00 N ATOM 0 H GLN A 15 -8.637 5.820 -5.462 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.005 5.893 -6.166 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.802 4.686 -7.372 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.393 6.206 -8.015 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.995 5.739 -9.768 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.755 6.403 -8.723 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.563 3.358 -9.189 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.182 2.265 -9.049 1.00 0.00 H new ATOM 218 N LYS A 16 -7.312 8.802 -6.370 1.00 0.00 N ATOM 219 CA LYS A 16 -7.063 10.206 -6.647 1.00 0.00 C ATOM 220 C LYS A 16 -5.562 10.484 -6.535 1.00 0.00 C ATOM 221 O LYS A 16 -4.955 11.021 -7.461 1.00 0.00 O ATOM 222 CB LYS A 16 -7.922 11.092 -5.744 1.00 0.00 C ATOM 223 CG LYS A 16 -7.859 12.554 -6.188 1.00 0.00 C ATOM 224 CD LYS A 16 -7.668 12.658 -7.702 1.00 0.00 C ATOM 225 CE LYS A 16 -8.919 12.188 -8.447 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.204 13.077 -9.596 1.00 0.00 N ATOM 0 H LYS A 16 -8.133 8.620 -5.793 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.358 10.451 -7.667 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.955 10.746 -5.766 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.579 11.007 -4.713 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.776 13.066 -5.897 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.038 13.058 -5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.445 13.690 -7.974 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.812 12.056 -8.006 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.778 11.165 -8.797 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.771 12.178 -7.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.056 12.743 -10.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.359 14.047 -9.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.397 13.066 -10.252 1.00 0.00 H new ATOM 236 N LEU A 17 -5.006 10.108 -5.392 1.00 0.00 N ATOM 237 CA LEU A 17 -3.589 10.311 -5.146 1.00 0.00 C ATOM 238 C LEU A 17 -2.844 8.992 -5.364 1.00 0.00 C ATOM 239 O LEU A 17 -1.909 8.927 -6.160 1.00 0.00 O ATOM 240 CB LEU A 17 -3.366 10.920 -3.761 1.00 0.00 C ATOM 241 CG LEU A 17 -4.623 11.405 -3.032 1.00 0.00 C ATOM 242 CD1 LEU A 17 -5.404 12.402 -3.890 1.00 0.00 C ATOM 243 CD2 LEU A 17 -5.490 10.225 -2.592 1.00 0.00 C ATOM 0 H LEU A 17 -5.512 9.664 -4.626 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.180 11.031 -5.855 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.870 10.178 -3.135 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.681 11.762 -3.862 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.313 11.931 -2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.291 12.731 -3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.774 13.264 -4.111 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.704 11.923 -4.822 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.376 10.597 -2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.793 9.650 -3.467 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.920 9.586 -1.918 1.00 0.00 H new ATOM 254 N VAL A 18 -3.287 7.973 -4.644 1.00 0.00 N ATOM 255 CA VAL A 18 -2.675 6.660 -4.748 1.00 0.00 C ATOM 256 C VAL A 18 -1.955 6.543 -6.092 1.00 0.00 C ATOM 257 O VAL A 18 -0.834 6.040 -6.159 1.00 0.00 O ATOM 258 CB VAL A 18 -3.730 5.573 -4.540 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.287 4.578 -3.463 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.089 6.185 -4.194 1.00 0.00 C ATOM 0 H VAL A 18 -4.064 8.030 -3.985 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.928 6.524 -3.966 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.838 5.028 -5.478 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.055 3.815 -3.334 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.353 4.105 -3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.137 5.105 -2.521 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.821 5.390 -4.051 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.003 6.767 -3.277 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.413 6.835 -5.007 1.00 0.00 H new ATOM 270 N PHE A 19 -2.627 7.017 -7.130 1.00 0.00 N ATOM 271 CA PHE A 19 -2.065 6.973 -8.471 1.00 0.00 C ATOM 272 C PHE A 19 -0.591 7.381 -8.459 1.00 0.00 C ATOM 273 O PHE A 19 0.246 6.717 -9.069 1.00 0.00 O ATOM 274 CB PHE A 19 -2.853 7.973 -9.320 1.00 0.00 C ATOM 275 CG PHE A 19 -3.236 7.447 -10.704 1.00 0.00 C ATOM 276 CD1 PHE A 19 -4.083 6.388 -10.818 1.00 0.00 C ATOM 277 CD2 PHE A 19 -2.730 8.037 -11.819 1.00 0.00 C ATOM 278 CE1 PHE A 19 -4.438 5.900 -12.103 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.086 7.548 -13.105 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.933 6.490 -13.219 1.00 0.00 C ATOM 0 H PHE A 19 -3.556 7.434 -7.071 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.131 5.961 -8.870 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.760 8.253 -8.785 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.260 8.880 -9.438 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.485 5.919 -9.932 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.058 8.877 -11.728 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.110 5.059 -12.194 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.684 8.016 -13.991 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.204 6.118 -14.196 1.00 0.00 H new ATOM 289 N PHE A 20 -0.317 8.474 -7.761 1.00 0.00 N ATOM 290 CA PHE A 20 1.043 8.979 -7.663 1.00 0.00 C ATOM 291 C PHE A 20 1.799 8.298 -6.520 1.00 0.00 C ATOM 292 O PHE A 20 2.967 7.945 -6.669 1.00 0.00 O ATOM 293 CB PHE A 20 0.942 10.477 -7.373 1.00 0.00 C ATOM 294 CG PHE A 20 1.825 11.346 -8.271 1.00 0.00 C ATOM 295 CD1 PHE A 20 3.173 11.360 -8.092 1.00 0.00 C ATOM 296 CD2 PHE A 20 1.260 12.104 -9.250 1.00 0.00 C ATOM 297 CE1 PHE A 20 3.991 12.166 -8.926 1.00 0.00 C ATOM 298 CE2 PHE A 20 2.079 12.910 -10.085 1.00 0.00 C ATOM 299 CZ PHE A 20 3.427 12.924 -9.905 1.00 0.00 C ATOM 0 H PHE A 20 -1.013 9.024 -7.258 1.00 0.00 H new ATOM 0 HA PHE A 20 1.583 8.780 -8.588 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.096 10.790 -7.489 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.214 10.654 -6.332 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.621 10.758 -7.315 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.189 12.093 -9.392 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.061 12.178 -8.783 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.631 13.511 -10.862 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.050 13.537 -10.539 1.00 0.00 H new ATOM 308 N ALA A 21 1.102 8.136 -5.406 1.00 0.00 N ATOM 309 CA ALA A 21 1.693 7.504 -4.239 1.00 0.00 C ATOM 310 C ALA A 21 1.724 5.988 -4.444 1.00 0.00 C ATOM 311 O ALA A 21 2.795 5.392 -4.530 1.00 0.00 O ATOM 312 CB ALA A 21 0.909 7.907 -2.988 1.00 0.00 C ATOM 0 H ALA A 21 0.133 8.431 -5.286 1.00 0.00 H new ATOM 0 HA ALA A 21 2.721 7.839 -4.102 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.352 7.433 -2.112 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.943 8.990 -2.870 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.128 7.585 -3.089 1.00 0.00 H new ATOM 318 N GLU A 22 0.534 5.409 -4.519 1.00 0.00 N ATOM 319 CA GLU A 22 0.411 3.975 -4.713 1.00 0.00 C ATOM 320 C GLU A 22 1.534 3.464 -5.617 1.00 0.00 C ATOM 321 O GLU A 22 2.096 2.396 -5.373 1.00 0.00 O ATOM 322 CB GLU A 22 -0.961 3.615 -5.287 1.00 0.00 C ATOM 323 CG GLU A 22 -1.527 2.363 -4.612 1.00 0.00 C ATOM 324 CD GLU A 22 -0.662 1.139 -4.919 1.00 0.00 C ATOM 325 OE1 GLU A 22 -0.223 1.030 -6.085 1.00 0.00 O ATOM 326 OE2 GLU A 22 -0.460 0.337 -3.981 1.00 0.00 O ATOM 0 H GLU A 22 -0.353 5.908 -4.449 1.00 0.00 H new ATOM 0 HA GLU A 22 0.502 3.488 -3.742 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.648 4.450 -5.147 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.877 3.447 -6.361 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.577 2.517 -3.534 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.546 2.189 -4.956 1.00 0.00 H new ATOM 331 N ASP A 23 1.829 4.248 -6.643 1.00 0.00 N ATOM 332 CA ASP A 23 2.875 3.887 -7.585 1.00 0.00 C ATOM 333 C ASP A 23 4.236 3.997 -6.896 1.00 0.00 C ATOM 334 O ASP A 23 4.965 3.012 -6.792 1.00 0.00 O ATOM 335 CB ASP A 23 2.879 4.830 -8.790 1.00 0.00 C ATOM 336 CG ASP A 23 2.799 4.138 -10.152 1.00 0.00 C ATOM 337 OD1 ASP A 23 1.785 3.442 -10.377 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.754 4.320 -10.938 1.00 0.00 O ATOM 0 H ASP A 23 1.362 5.132 -6.843 1.00 0.00 H new ATOM 0 HA ASP A 23 2.687 2.868 -7.924 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.037 5.517 -8.698 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.787 5.432 -8.758 1.00 0.00 H new ATOM 342 N VAL A 24 4.538 5.204 -6.439 1.00 0.00 N ATOM 343 CA VAL A 24 5.799 5.455 -5.762 1.00 0.00 C ATOM 344 C VAL A 24 5.835 4.665 -4.453 1.00 0.00 C ATOM 345 O VAL A 24 4.921 4.769 -3.636 1.00 0.00 O ATOM 346 CB VAL A 24 5.993 6.959 -5.559 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.234 7.448 -4.324 1.00 0.00 C ATOM 348 CG2 VAL A 24 7.479 7.311 -5.464 1.00 0.00 C ATOM 0 H VAL A 24 3.931 6.019 -6.525 1.00 0.00 H new ATOM 0 HA VAL A 24 6.635 5.113 -6.371 1.00 0.00 H new ATOM 0 HB VAL A 24 5.582 7.471 -6.429 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.389 8.520 -4.203 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.170 7.247 -4.448 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.602 6.926 -3.441 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.590 8.386 -5.320 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.925 6.784 -4.620 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.983 7.014 -6.384 1.00 0.00 H new ATOM 358 N GLY A 25 6.899 3.893 -4.293 1.00 0.00 N ATOM 359 CA GLY A 25 7.067 3.086 -3.097 1.00 0.00 C ATOM 360 C GLY A 25 6.277 1.780 -3.203 1.00 0.00 C ATOM 361 O GLY A 25 6.791 0.712 -2.874 1.00 0.00 O ATOM 0 H GLY A 25 7.655 3.809 -4.973 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.124 2.865 -2.948 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.733 3.648 -2.225 1.00 0.00 H new ATOM 365 N SER A 26 5.041 1.908 -3.661 1.00 0.00 N ATOM 366 CA SER A 26 4.176 0.751 -3.814 1.00 0.00 C ATOM 367 C SER A 26 4.088 0.353 -5.288 1.00 0.00 C ATOM 368 O SER A 26 3.037 -0.082 -5.757 1.00 0.00 O ATOM 369 CB SER A 26 2.779 1.031 -3.256 1.00 0.00 C ATOM 370 OG SER A 26 2.594 0.456 -1.965 1.00 0.00 O ATOM 0 H SER A 26 4.618 2.796 -3.931 1.00 0.00 H new ATOM 0 HA SER A 26 4.607 -0.075 -3.247 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.621 2.108 -3.199 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.029 0.634 -3.940 1.00 0.00 H new ATOM 0 HG SER A 26 1.691 0.659 -1.643 1.00 0.00 H new