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 -42:sc= 0.565 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.474 X(o=-0.47,f=-0.29) USER MOD Single : A 14 HIS : no HD1:sc= -0.147 X(o=-0.15,f=-0.012) USER MOD Single : A 15 GLN : amide:sc= -5.35! C(o=-5.3!,f=-15!) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= -0.684 (180deg=-2.47!) USER MOD Single : A 26 SER OG : rot 107:sc= 0.996 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -17.416 1.144 -1.148 1.00 0.00 N ATOM 93 CA ASP A 7 -16.087 1.572 -1.549 1.00 0.00 C ATOM 94 C ASP A 7 -16.195 2.474 -2.780 1.00 0.00 C ATOM 95 O ASP A 7 -15.323 3.307 -3.022 1.00 0.00 O ATOM 96 CB ASP A 7 -15.209 0.374 -1.916 1.00 0.00 C ATOM 97 CG ASP A 7 -15.448 -0.884 -1.079 1.00 0.00 C ATOM 98 OD1 ASP A 7 -16.348 -1.661 -1.467 1.00 0.00 O ATOM 99 OD2 ASP A 7 -14.728 -1.040 -0.071 1.00 0.00 O ATOM 0 HA ASP A 7 -15.638 2.105 -0.711 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.373 0.130 -2.966 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.163 0.665 -1.816 1.00 0.00 H new ATOM 103 N SER A 8 -17.275 2.278 -3.523 1.00 0.00 N ATOM 104 CA SER A 8 -17.508 3.063 -4.723 1.00 0.00 C ATOM 105 C SER A 8 -17.810 4.516 -4.347 1.00 0.00 C ATOM 106 O SER A 8 -18.059 5.347 -5.218 1.00 0.00 O ATOM 107 CB SER A 8 -18.656 2.480 -5.549 1.00 0.00 C ATOM 108 OG SER A 8 -18.833 3.172 -6.781 1.00 0.00 O ATOM 0 H SER A 8 -17.997 1.588 -3.317 1.00 0.00 H new ATOM 0 HA SER A 8 -16.605 3.031 -5.333 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.459 1.427 -5.750 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.579 2.527 -4.971 1.00 0.00 H new ATOM 0 HG SER A 8 -18.742 4.136 -6.631 1.00 0.00 H new ATOM 113 N GLY A 9 -17.779 4.776 -3.049 1.00 0.00 N ATOM 114 CA GLY A 9 -18.046 6.115 -2.546 1.00 0.00 C ATOM 115 C GLY A 9 -16.744 6.880 -2.307 1.00 0.00 C ATOM 116 O GLY A 9 -16.759 7.988 -1.773 1.00 0.00 O ATOM 0 H GLY A 9 -17.573 4.083 -2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.666 6.658 -3.259 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.611 6.052 -1.616 1.00 0.00 H new ATOM 120 N TYR A 10 -15.645 6.258 -2.709 1.00 0.00 N ATOM 121 CA TYR A 10 -14.337 6.866 -2.544 1.00 0.00 C ATOM 122 C TYR A 10 -13.250 6.020 -3.210 1.00 0.00 C ATOM 123 O TYR A 10 -12.309 6.558 -3.795 1.00 0.00 O ATOM 124 CB TYR A 10 -14.079 6.910 -1.037 1.00 0.00 C ATOM 125 CG TYR A 10 -15.158 6.220 -0.201 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.512 4.914 -0.473 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.779 6.903 0.826 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.529 4.264 0.314 1.00 0.00 C ATOM 129 CE2 TYR A 10 -16.795 6.252 1.612 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.119 4.966 1.318 1.00 0.00 C ATOM 131 OH TYR A 10 -18.079 4.351 2.060 1.00 0.00 O ATOM 0 H TYR A 10 -15.635 5.338 -3.149 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.314 7.855 -3.002 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.117 6.441 -0.829 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.000 7.951 -0.722 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.027 4.379 -1.276 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -15.503 7.925 1.040 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.816 3.243 0.111 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -17.289 6.775 2.418 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.412 4.971 2.742 1.00 0.00 H new ATOM 140 N GLU A 11 -13.415 4.710 -3.102 1.00 0.00 N ATOM 141 CA GLU A 11 -12.461 3.784 -3.687 1.00 0.00 C ATOM 142 C GLU A 11 -11.902 4.352 -4.993 1.00 0.00 C ATOM 143 O GLU A 11 -10.762 4.811 -5.039 1.00 0.00 O ATOM 144 CB GLU A 11 -13.095 2.411 -3.912 1.00 0.00 C ATOM 145 CG GLU A 11 -12.025 1.344 -4.150 1.00 0.00 C ATOM 146 CD GLU A 11 -12.592 0.165 -4.942 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.681 -0.308 -4.555 1.00 0.00 O ATOM 148 OE2 GLU A 11 -11.922 -0.238 -5.918 1.00 0.00 O ATOM 0 H GLU A 11 -14.196 4.268 -2.617 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.635 3.654 -2.988 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.698 2.139 -3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.768 2.453 -4.768 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.186 1.780 -4.692 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.639 0.992 -3.194 1.00 0.00 H new ATOM 153 N VAL A 12 -12.732 4.303 -6.025 1.00 0.00 N ATOM 154 CA VAL A 12 -12.336 4.807 -7.329 1.00 0.00 C ATOM 155 C VAL A 12 -11.706 6.191 -7.166 1.00 0.00 C ATOM 156 O VAL A 12 -10.775 6.541 -7.890 1.00 0.00 O ATOM 157 CB VAL A 12 -13.537 4.804 -8.277 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.594 5.813 -7.826 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.099 5.076 -9.717 1.00 0.00 C ATOM 0 H VAL A 12 -13.677 3.922 -5.984 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.583 4.159 -7.777 1.00 0.00 H new ATOM 0 HB VAL A 12 -13.986 3.811 -8.245 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.437 5.791 -8.517 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.939 5.556 -6.825 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.161 6.813 -7.814 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.972 5.068 -10.370 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.613 6.050 -9.772 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.400 4.303 -10.037 1.00 0.00 H new ATOM 169 N HIS A 13 -12.238 6.940 -6.212 1.00 0.00 N ATOM 170 CA HIS A 13 -11.739 8.278 -5.945 1.00 0.00 C ATOM 171 C HIS A 13 -10.375 8.189 -5.258 1.00 0.00 C ATOM 172 O HIS A 13 -9.355 8.543 -5.847 1.00 0.00 O ATOM 173 CB HIS A 13 -12.757 9.087 -5.140 1.00 0.00 C ATOM 174 CG HIS A 13 -13.518 10.104 -5.956 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.761 10.586 -5.585 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.198 10.727 -7.127 1.00 0.00 C ATOM 177 CE1 HIS A 13 -15.163 11.458 -6.499 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.193 11.542 -7.454 1.00 0.00 N ATOM 0 H HIS A 13 -13.010 6.646 -5.614 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.599 8.812 -6.885 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.468 8.401 -4.679 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.239 9.601 -4.330 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.289 10.582 -7.692 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.094 12.005 -6.489 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.227 12.134 -8.284 1.00 0.00 H new ATOM 186 N HIS A 14 -10.401 7.715 -4.021 1.00 0.00 N ATOM 187 CA HIS A 14 -9.179 7.576 -3.248 1.00 0.00 C ATOM 188 C HIS A 14 -7.975 7.546 -4.190 1.00 0.00 C ATOM 189 O HIS A 14 -7.054 8.349 -4.053 1.00 0.00 O ATOM 190 CB HIS A 14 -9.250 6.347 -2.336 1.00 0.00 C ATOM 191 CG HIS A 14 -8.381 6.445 -1.105 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.431 5.519 -0.078 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.441 7.366 -0.748 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.557 5.878 0.851 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.945 7.023 0.433 1.00 0.00 N ATOM 0 H HIS A 14 -11.249 7.423 -3.535 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.060 8.438 -2.592 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.284 6.196 -2.027 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.956 5.466 -2.907 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.150 8.229 -1.329 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.363 5.356 1.776 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.224 7.532 0.945 1.00 0.00 H new ATOM 203 N GLN A 15 -8.020 6.610 -5.128 1.00 0.00 N ATOM 204 CA GLN A 15 -6.945 6.466 -6.093 1.00 0.00 C ATOM 205 C GLN A 15 -6.476 7.840 -6.577 1.00 0.00 C ATOM 206 O GLN A 15 -5.363 7.979 -7.078 1.00 0.00 O ATOM 207 CB GLN A 15 -7.378 5.589 -7.269 1.00 0.00 C ATOM 208 CG GLN A 15 -6.294 5.541 -8.347 1.00 0.00 C ATOM 209 CD GLN A 15 -5.302 4.408 -8.079 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.140 4.623 -7.772 1.00 0.00 O ATOM 211 NE2 GLN A 15 -5.823 3.192 -8.210 1.00 0.00 N ATOM 0 H GLN A 15 -8.785 5.944 -5.239 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.107 5.971 -5.602 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.589 4.580 -6.916 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.303 5.978 -7.696 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.755 5.401 -9.325 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.764 6.493 -8.377 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.803 3.082 -8.469 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.242 2.369 -8.051 1.00 0.00 H new ATOM 218 N LYS A 16 -7.352 8.820 -6.408 1.00 0.00 N ATOM 219 CA LYS A 16 -7.042 10.178 -6.821 1.00 0.00 C ATOM 220 C LYS A 16 -5.542 10.430 -6.649 1.00 0.00 C ATOM 221 O LYS A 16 -4.855 10.784 -7.606 1.00 0.00 O ATOM 222 CB LYS A 16 -7.923 11.180 -6.073 1.00 0.00 C ATOM 223 CG LYS A 16 -8.528 12.205 -7.035 1.00 0.00 C ATOM 224 CD LYS A 16 -9.336 11.513 -8.135 1.00 0.00 C ATOM 225 CE LYS A 16 -8.911 12.007 -9.520 1.00 0.00 C ATOM 226 NZ LYS A 16 -8.548 13.440 -9.470 1.00 0.00 N ATOM 0 H LYS A 16 -8.275 8.701 -5.991 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.269 10.315 -7.878 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.721 10.650 -5.552 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.332 11.693 -5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.171 12.892 -6.484 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.734 12.802 -7.483 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.195 10.434 -8.071 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.399 11.705 -7.986 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.062 11.423 -9.876 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.723 11.856 -10.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.657 13.859 -10.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.171 13.933 -8.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.560 13.537 -9.161 1.00 0.00 H new ATOM 236 N LEU A 17 -5.080 10.237 -5.423 1.00 0.00 N ATOM 237 CA LEU A 17 -3.674 10.438 -5.113 1.00 0.00 C ATOM 238 C LEU A 17 -2.994 9.078 -4.943 1.00 0.00 C ATOM 239 O LEU A 17 -1.981 8.803 -5.585 1.00 0.00 O ATOM 240 CB LEU A 17 -3.520 11.359 -3.900 1.00 0.00 C ATOM 241 CG LEU A 17 -2.269 12.240 -3.883 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.497 13.498 -3.042 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.047 11.450 -3.413 1.00 0.00 C ATOM 0 H LEU A 17 -5.654 9.944 -4.632 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.171 10.945 -5.936 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.396 12.005 -3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.520 10.745 -3.000 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.067 12.566 -4.903 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.593 14.107 -3.046 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.323 14.072 -3.462 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.737 13.212 -2.018 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.172 12.100 -3.411 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.222 11.074 -2.405 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.874 10.612 -4.088 1.00 0.00 H new ATOM 254 N VAL A 18 -3.577 8.264 -4.076 1.00 0.00 N ATOM 255 CA VAL A 18 -3.040 6.939 -3.815 1.00 0.00 C ATOM 256 C VAL A 18 -2.218 6.480 -5.020 1.00 0.00 C ATOM 257 O VAL A 18 -1.135 5.922 -4.860 1.00 0.00 O ATOM 258 CB VAL A 18 -4.175 5.975 -3.461 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.954 5.353 -2.082 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.533 6.675 -3.536 1.00 0.00 C ATOM 0 H VAL A 18 -4.416 8.496 -3.545 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.370 6.960 -2.955 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.173 5.170 -4.196 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.774 4.672 -1.854 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.013 4.802 -2.078 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.917 6.141 -1.329 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.322 5.968 -3.280 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.552 7.509 -2.834 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.695 7.048 -4.547 1.00 0.00 H new ATOM 270 N PHE A 19 -2.768 6.731 -6.200 1.00 0.00 N ATOM 271 CA PHE A 19 -2.098 6.350 -7.433 1.00 0.00 C ATOM 272 C PHE A 19 -0.670 6.898 -7.474 1.00 0.00 C ATOM 273 O PHE A 19 0.289 6.133 -7.575 1.00 0.00 O ATOM 274 CB PHE A 19 -2.899 6.961 -8.584 1.00 0.00 C ATOM 275 CG PHE A 19 -2.734 6.225 -9.915 1.00 0.00 C ATOM 276 CD1 PHE A 19 -1.515 6.169 -10.514 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.807 5.630 -10.501 1.00 0.00 C ATOM 278 CE1 PHE A 19 -1.362 5.487 -11.750 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.654 4.948 -11.737 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.435 4.891 -12.336 1.00 0.00 C ATOM 0 H PHE A 19 -3.668 7.193 -6.328 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.044 5.264 -7.506 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.955 6.970 -8.314 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.594 7.999 -8.714 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.663 6.643 -10.050 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.776 5.676 -10.026 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.393 5.442 -12.225 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.506 4.474 -12.201 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.319 4.373 -13.276 1.00 0.00 H new ATOM 289 N PHE A 20 -0.574 8.217 -7.391 1.00 0.00 N ATOM 290 CA PHE A 20 0.721 8.875 -7.418 1.00 0.00 C ATOM 291 C PHE A 20 1.715 8.168 -6.495 1.00 0.00 C ATOM 292 O PHE A 20 2.847 7.893 -6.889 1.00 0.00 O ATOM 293 CB PHE A 20 0.506 10.305 -6.918 1.00 0.00 C ATOM 294 CG PHE A 20 1.405 11.343 -7.593 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.684 11.022 -7.925 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.925 12.587 -7.861 1.00 0.00 C ATOM 297 CE1 PHE A 20 3.518 11.984 -8.551 1.00 0.00 C ATOM 298 CE2 PHE A 20 1.759 13.550 -8.487 1.00 0.00 C ATOM 299 CZ PHE A 20 3.039 13.229 -8.819 1.00 0.00 C ATOM 0 H PHE A 20 -1.371 8.847 -7.305 1.00 0.00 H new ATOM 0 HA PHE A 20 1.128 8.854 -8.429 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.536 10.582 -7.079 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.681 10.333 -5.842 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.065 10.034 -7.712 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.091 12.842 -7.597 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.533 11.728 -8.815 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.378 14.538 -8.700 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.674 13.962 -9.295 1.00 0.00 H new ATOM 308 N ALA A 21 1.256 7.896 -5.282 1.00 0.00 N ATOM 309 CA ALA A 21 2.091 7.226 -4.299 1.00 0.00 C ATOM 310 C ALA A 21 2.171 5.735 -4.635 1.00 0.00 C ATOM 311 O ALA A 21 3.174 5.084 -4.348 1.00 0.00 O ATOM 312 CB ALA A 21 1.532 7.478 -2.897 1.00 0.00 C ATOM 0 H ALA A 21 0.317 8.127 -4.958 1.00 0.00 H new ATOM 0 HA ALA A 21 3.105 7.624 -4.322 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.158 6.975 -2.160 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.523 8.549 -2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.516 7.089 -2.835 1.00 0.00 H new ATOM 318 N GLU A 22 1.101 5.238 -5.238 1.00 0.00 N ATOM 319 CA GLU A 22 1.038 3.837 -5.616 1.00 0.00 C ATOM 320 C GLU A 22 2.169 3.499 -6.590 1.00 0.00 C ATOM 321 O GLU A 22 2.727 2.404 -6.541 1.00 0.00 O ATOM 322 CB GLU A 22 -0.325 3.493 -6.219 1.00 0.00 C ATOM 323 CG GLU A 22 -0.923 2.253 -5.550 1.00 0.00 C ATOM 324 CD GLU A 22 -0.920 2.397 -4.026 1.00 0.00 C ATOM 325 OE1 GLU A 22 -1.831 3.088 -3.520 1.00 0.00 O ATOM 326 OE2 GLU A 22 -0.008 1.813 -3.403 1.00 0.00 O ATOM 0 H GLU A 22 0.271 5.781 -5.474 1.00 0.00 H new ATOM 0 HA GLU A 22 1.165 3.232 -4.718 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.003 4.338 -6.100 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.219 3.318 -7.290 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.943 2.101 -5.903 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.352 1.370 -5.837 1.00 0.00 H new ATOM 331 N ASP A 23 2.471 4.460 -7.451 1.00 0.00 N ATOM 332 CA ASP A 23 3.525 4.276 -8.435 1.00 0.00 C ATOM 333 C ASP A 23 4.881 4.250 -7.725 1.00 0.00 C ATOM 334 O ASP A 23 5.615 3.267 -7.820 1.00 0.00 O ATOM 335 CB ASP A 23 3.544 5.427 -9.443 1.00 0.00 C ATOM 336 CG ASP A 23 3.568 4.999 -10.912 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.229 3.823 -11.167 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.927 5.858 -11.747 1.00 0.00 O ATOM 0 H ASP A 23 2.005 5.367 -7.488 1.00 0.00 H new ATOM 0 HA ASP A 23 3.337 3.339 -8.959 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.666 6.051 -9.276 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.418 6.048 -9.247 1.00 0.00 H new ATOM 342 N VAL A 24 5.171 5.339 -7.029 1.00 0.00 N ATOM 343 CA VAL A 24 6.424 5.452 -6.304 1.00 0.00 C ATOM 344 C VAL A 24 6.544 4.291 -5.315 1.00 0.00 C ATOM 345 O VAL A 24 7.475 3.493 -5.401 1.00 0.00 O ATOM 346 CB VAL A 24 6.516 6.823 -5.631 1.00 0.00 C ATOM 347 CG1 VAL A 24 7.439 7.759 -6.414 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.129 7.442 -5.454 1.00 0.00 C ATOM 0 H VAL A 24 4.559 6.151 -6.952 1.00 0.00 H new ATOM 0 HA VAL A 24 7.269 5.383 -6.989 1.00 0.00 H new ATOM 0 HB VAL A 24 6.947 6.680 -4.640 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.486 8.726 -5.913 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.438 7.327 -6.463 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.051 7.892 -7.424 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.224 8.416 -4.973 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.657 7.563 -6.429 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.516 6.789 -4.833 1.00 0.00 H new ATOM 358 N GLY A 25 5.587 4.234 -4.400 1.00 0.00 N ATOM 359 CA GLY A 25 5.574 3.183 -3.396 1.00 0.00 C ATOM 360 C GLY A 25 5.713 1.804 -4.044 1.00 0.00 C ATOM 361 O GLY A 25 6.220 0.872 -3.425 1.00 0.00 O ATOM 0 H GLY A 25 4.816 4.898 -4.333 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.389 3.340 -2.689 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.645 3.230 -2.828 1.00 0.00 H new ATOM 365 N SER A 26 5.252 1.720 -5.284 1.00 0.00 N ATOM 366 CA SER A 26 5.320 0.470 -6.024 1.00 0.00 C ATOM 367 C SER A 26 6.762 0.190 -6.448 1.00 0.00 C ATOM 368 O SER A 26 7.053 -0.862 -7.014 1.00 0.00 O ATOM 369 CB SER A 26 4.403 0.506 -7.249 1.00 0.00 C ATOM 370 OG SER A 26 3.081 0.073 -6.939 1.00 0.00 O ATOM 0 H SER A 26 4.830 2.496 -5.794 1.00 0.00 H new ATOM 0 HA SER A 26 4.979 -0.333 -5.371 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.368 1.520 -7.646 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.818 -0.129 -8.032 1.00 0.00 H new ATOM 0 HG SER A 26 2.479 0.846 -6.921 1.00 0.00 H new