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 Set 1.1: A 13 HIS : no HD1:sc= -4.91! K(o=-5.8!,f=-3.2) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -152:sc= -0.921 (180deg=-0.789) USER MOD Single : A 8 SER OG : rot -44:sc= 0.0574 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.462 X(o=-0.46,f=-0.16) USER MOD Single : A 15 GLN : amide:sc= -3.94! C(o=-3.9!,f=-3.3!) USER MOD Single : A 26 SER OG : rot 20:sc= 0.699! USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -18.775 3.190 -1.701 1.00 0.00 N ATOM 93 CA ASP A 7 -17.398 3.288 -2.154 1.00 0.00 C ATOM 94 C ASP A 7 -17.213 4.592 -2.934 1.00 0.00 C ATOM 95 O ASP A 7 -16.098 4.927 -3.332 1.00 0.00 O ATOM 96 CB ASP A 7 -17.040 2.127 -3.083 1.00 0.00 C ATOM 97 CG ASP A 7 -18.057 0.983 -3.110 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.223 0.346 -2.048 1.00 0.00 O ATOM 99 OD2 ASP A 7 -18.644 0.772 -4.193 1.00 0.00 O ATOM 0 HA ASP A 7 -16.752 3.260 -1.277 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -16.924 2.514 -4.095 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -16.072 1.726 -2.782 1.00 0.00 H new ATOM 103 N SER A 8 -18.321 5.290 -3.127 1.00 0.00 N ATOM 104 CA SER A 8 -18.295 6.550 -3.851 1.00 0.00 C ATOM 105 C SER A 8 -17.819 7.674 -2.929 1.00 0.00 C ATOM 106 O SER A 8 -17.827 8.842 -3.314 1.00 0.00 O ATOM 107 CB SER A 8 -19.673 6.884 -4.426 1.00 0.00 C ATOM 108 OG SER A 8 -19.593 7.825 -5.492 1.00 0.00 O ATOM 0 H SER A 8 -19.243 5.008 -2.795 1.00 0.00 H new ATOM 0 HA SER A 8 -17.598 6.451 -4.683 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.148 5.970 -4.784 1.00 0.00 H new ATOM 0 HB3 SER A 8 -20.308 7.285 -3.636 1.00 0.00 H new ATOM 0 HG SER A 8 -18.977 8.546 -5.246 1.00 0.00 H new ATOM 113 N GLY A 9 -17.415 7.281 -1.730 1.00 0.00 N ATOM 114 CA GLY A 9 -16.936 8.242 -0.750 1.00 0.00 C ATOM 115 C GLY A 9 -15.429 8.093 -0.526 1.00 0.00 C ATOM 116 O GLY A 9 -14.892 8.596 0.459 1.00 0.00 O ATOM 0 H GLY A 9 -17.409 6.311 -1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.159 9.254 -1.089 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.463 8.098 0.193 1.00 0.00 H new ATOM 120 N TYR A 10 -14.792 7.397 -1.458 1.00 0.00 N ATOM 121 CA TYR A 10 -13.358 7.174 -1.374 1.00 0.00 C ATOM 122 C TYR A 10 -12.866 6.330 -2.549 1.00 0.00 C ATOM 123 O TYR A 10 -11.966 6.743 -3.281 1.00 0.00 O ATOM 124 CB TYR A 10 -13.127 6.402 -0.074 1.00 0.00 C ATOM 125 CG TYR A 10 -14.412 5.916 0.599 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.439 5.399 -0.166 1.00 0.00 C ATOM 127 CD2 TYR A 10 -14.545 5.993 1.969 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.648 4.941 0.466 1.00 0.00 C ATOM 129 CE2 TYR A 10 -15.755 5.536 2.603 1.00 0.00 C ATOM 130 CZ TYR A 10 -16.747 5.032 1.820 1.00 0.00 C ATOM 131 OH TYR A 10 -17.889 4.600 2.417 1.00 0.00 O ATOM 0 H TYR A 10 -15.242 6.981 -2.273 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.820 8.121 -1.398 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.491 5.542 -0.283 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -12.583 7.039 0.623 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.335 5.338 -1.239 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -13.741 6.396 2.567 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -17.458 4.534 -0.121 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -15.872 5.592 3.675 1.00 0.00 H new ATOM 0 HH TYR A 10 -17.819 4.725 3.386 1.00 0.00 H new ATOM 140 N GLU A 11 -13.476 5.163 -2.697 1.00 0.00 N ATOM 141 CA GLU A 11 -13.111 4.257 -3.772 1.00 0.00 C ATOM 142 C GLU A 11 -12.621 5.046 -4.987 1.00 0.00 C ATOM 143 O GLU A 11 -11.420 5.117 -5.243 1.00 0.00 O ATOM 144 CB GLU A 11 -14.283 3.347 -4.143 1.00 0.00 C ATOM 145 CG GLU A 11 -13.785 1.993 -4.653 1.00 0.00 C ATOM 146 CD GLU A 11 -14.732 1.424 -5.712 1.00 0.00 C ATOM 147 OE1 GLU A 11 -15.413 2.245 -6.365 1.00 0.00 O ATOM 148 OE2 GLU A 11 -14.754 0.182 -5.848 1.00 0.00 O ATOM 0 H GLU A 11 -14.222 4.824 -2.089 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.297 3.621 -3.425 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -14.923 3.199 -3.273 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -14.892 3.827 -4.909 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.786 2.104 -5.075 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.703 1.294 -3.820 1.00 0.00 H new ATOM 153 N VAL A 12 -13.576 5.618 -5.705 1.00 0.00 N ATOM 154 CA VAL A 12 -13.258 6.399 -6.888 1.00 0.00 C ATOM 155 C VAL A 12 -12.104 7.353 -6.569 1.00 0.00 C ATOM 156 O VAL A 12 -11.217 7.559 -7.396 1.00 0.00 O ATOM 157 CB VAL A 12 -14.509 7.121 -7.392 1.00 0.00 C ATOM 158 CG1 VAL A 12 -15.052 8.081 -6.331 1.00 0.00 C ATOM 159 CG2 VAL A 12 -14.227 7.856 -8.703 1.00 0.00 C ATOM 0 H VAL A 12 -14.571 5.556 -5.490 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.928 5.748 -7.697 1.00 0.00 H new ATOM 0 HB VAL A 12 -15.274 6.370 -7.587 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.941 8.582 -6.714 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.310 7.521 -5.432 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.292 8.825 -6.090 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -15.133 8.361 -9.039 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.439 8.592 -8.545 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.908 7.140 -9.460 1.00 0.00 H new ATOM 169 N HIS A 13 -12.156 7.910 -5.368 1.00 0.00 N ATOM 170 CA HIS A 13 -11.126 8.838 -4.930 1.00 0.00 C ATOM 171 C HIS A 13 -9.788 8.104 -4.821 1.00 0.00 C ATOM 172 O HIS A 13 -8.889 8.320 -5.633 1.00 0.00 O ATOM 173 CB HIS A 13 -11.533 9.523 -3.624 1.00 0.00 C ATOM 174 CG HIS A 13 -12.020 10.941 -3.802 1.00 0.00 C ATOM 175 ND1 HIS A 13 -12.679 11.639 -2.804 1.00 0.00 N ATOM 176 CD2 HIS A 13 -11.934 11.786 -4.870 1.00 0.00 C ATOM 177 CE1 HIS A 13 -12.973 12.847 -3.263 1.00 0.00 C ATOM 178 NE2 HIS A 13 -12.511 12.935 -4.544 1.00 0.00 N ATOM 0 H HIS A 13 -12.894 7.737 -4.685 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.008 9.631 -5.668 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -12.319 8.937 -3.147 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -10.680 9.525 -2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.474 11.558 -5.820 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.488 13.625 -2.719 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.595 13.750 -5.151 1.00 0.00 H new ATOM 186 N HIS A 14 -9.696 7.253 -3.809 1.00 0.00 N ATOM 187 CA HIS A 14 -8.482 6.486 -3.584 1.00 0.00 C ATOM 188 C HIS A 14 -7.802 6.198 -4.924 1.00 0.00 C ATOM 189 O HIS A 14 -6.575 6.208 -5.015 1.00 0.00 O ATOM 190 CB HIS A 14 -8.783 5.216 -2.785 1.00 0.00 C ATOM 191 CG HIS A 14 -7.694 4.833 -1.811 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.615 3.578 -1.234 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.643 5.551 -1.321 1.00 0.00 C ATOM 194 CE1 HIS A 14 -6.558 3.553 -0.432 1.00 0.00 C ATOM 195 NE2 HIS A 14 -5.959 4.776 -0.487 1.00 0.00 N ATOM 0 H HIS A 14 -10.442 7.078 -3.136 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.785 7.068 -2.981 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.715 5.356 -2.237 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.943 4.391 -3.479 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.407 6.575 -1.569 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.230 2.711 0.160 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.123 5.051 0.028 1.00 0.00 H new ATOM 203 N GLN A 15 -8.627 5.946 -5.929 1.00 0.00 N ATOM 204 CA GLN A 15 -8.120 5.654 -7.258 1.00 0.00 C ATOM 205 C GLN A 15 -7.466 6.899 -7.862 1.00 0.00 C ATOM 206 O GLN A 15 -6.903 6.842 -8.953 1.00 0.00 O ATOM 207 CB GLN A 15 -9.233 5.125 -8.165 1.00 0.00 C ATOM 208 CG GLN A 15 -9.304 5.923 -9.469 1.00 0.00 C ATOM 209 CD GLN A 15 -8.343 5.351 -10.514 1.00 0.00 C ATOM 210 OE1 GLN A 15 -8.253 4.154 -10.724 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.632 6.275 -11.157 1.00 0.00 N ATOM 0 H GLN A 15 -9.644 5.938 -5.849 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.363 4.874 -7.174 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.056 4.073 -8.388 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -10.189 5.185 -7.646 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.323 5.903 -9.857 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.057 6.967 -9.275 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.756 7.262 -10.932 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.963 5.996 -11.875 1.00 0.00 H new ATOM 218 N LYS A 16 -7.565 7.996 -7.125 1.00 0.00 N ATOM 219 CA LYS A 16 -6.991 9.253 -7.574 1.00 0.00 C ATOM 220 C LYS A 16 -5.632 9.458 -6.901 1.00 0.00 C ATOM 221 O LYS A 16 -4.734 10.065 -7.480 1.00 0.00 O ATOM 222 CB LYS A 16 -7.973 10.404 -7.342 1.00 0.00 C ATOM 223 CG LYS A 16 -7.435 11.379 -6.292 1.00 0.00 C ATOM 224 CD LYS A 16 -7.636 10.827 -4.879 1.00 0.00 C ATOM 225 CE LYS A 16 -9.026 11.176 -4.345 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.177 12.642 -4.213 1.00 0.00 N ATOM 0 H LYS A 16 -8.034 8.040 -6.220 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.814 9.228 -8.649 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.148 10.933 -8.279 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.934 10.007 -7.016 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.375 11.561 -6.468 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.943 12.339 -6.387 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.507 9.745 -4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.875 11.235 -4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.789 10.785 -5.018 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.180 10.700 -3.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.859 12.854 -3.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.257 13.066 -3.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.521 13.038 -5.111 1.00 0.00 H new ATOM 236 N LEU A 17 -5.526 8.938 -5.686 1.00 0.00 N ATOM 237 CA LEU A 17 -4.293 9.056 -4.927 1.00 0.00 C ATOM 238 C LEU A 17 -3.437 7.810 -5.157 1.00 0.00 C ATOM 239 O LEU A 17 -2.372 7.663 -4.557 1.00 0.00 O ATOM 240 CB LEU A 17 -4.594 9.331 -3.453 1.00 0.00 C ATOM 241 CG LEU A 17 -4.273 10.741 -2.953 1.00 0.00 C ATOM 242 CD1 LEU A 17 -5.092 11.082 -1.707 1.00 0.00 C ATOM 243 CD2 LEU A 17 -2.771 10.908 -2.716 1.00 0.00 C ATOM 0 H LEU A 17 -6.274 8.434 -5.209 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.713 9.911 -5.274 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.652 9.137 -3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.034 8.617 -2.849 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.558 11.452 -3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.844 12.090 -1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.155 11.030 -1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.862 10.370 -0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.569 11.919 -2.361 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.438 10.188 -1.969 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.234 10.737 -3.649 1.00 0.00 H new ATOM 254 N VAL A 18 -3.932 6.943 -6.028 1.00 0.00 N ATOM 255 CA VAL A 18 -3.225 5.713 -6.344 1.00 0.00 C ATOM 256 C VAL A 18 -1.848 6.055 -6.920 1.00 0.00 C ATOM 257 O VAL A 18 -0.859 6.089 -6.191 1.00 0.00 O ATOM 258 CB VAL A 18 -4.070 4.852 -7.285 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.418 3.511 -6.636 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.334 5.595 -7.723 1.00 0.00 C ATOM 0 H VAL A 18 -4.814 7.068 -6.525 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.062 5.122 -5.442 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.477 4.649 -8.176 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.019 2.918 -7.326 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.500 2.972 -6.399 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.983 3.686 -5.720 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.916 4.960 -8.391 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.932 5.844 -6.846 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.055 6.511 -8.244 1.00 0.00 H new ATOM 270 N PHE A 19 -1.832 6.300 -8.222 1.00 0.00 N ATOM 271 CA PHE A 19 -0.594 6.638 -8.903 1.00 0.00 C ATOM 272 C PHE A 19 0.280 7.544 -8.035 1.00 0.00 C ATOM 273 O PHE A 19 1.505 7.527 -8.148 1.00 0.00 O ATOM 274 CB PHE A 19 -0.977 7.388 -10.180 1.00 0.00 C ATOM 275 CG PHE A 19 -2.294 8.158 -10.078 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.476 7.517 -10.285 1.00 0.00 C ATOM 277 CD2 PHE A 19 -2.284 9.485 -9.779 1.00 0.00 C ATOM 278 CE1 PHE A 19 -4.697 8.233 -10.191 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.506 10.201 -9.684 1.00 0.00 C ATOM 280 CZ PHE A 19 -4.688 9.560 -9.892 1.00 0.00 C ATOM 0 H PHE A 19 -2.656 6.271 -8.823 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.028 5.732 -9.118 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.179 8.086 -10.432 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.048 6.674 -11.001 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.485 6.463 -10.521 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.346 9.994 -9.614 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.635 7.724 -10.357 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.498 11.255 -9.447 1.00 0.00 H new ATOM 0 HZ PHE A 19 -5.618 10.104 -9.820 1.00 0.00 H new ATOM 289 N PHE A 20 -0.384 8.317 -7.187 1.00 0.00 N ATOM 290 CA PHE A 20 0.317 9.229 -6.301 1.00 0.00 C ATOM 291 C PHE A 20 1.102 8.464 -5.234 1.00 0.00 C ATOM 292 O PHE A 20 2.323 8.585 -5.150 1.00 0.00 O ATOM 293 CB PHE A 20 -0.744 10.090 -5.614 1.00 0.00 C ATOM 294 CG PHE A 20 -0.224 11.436 -5.107 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.094 11.584 -4.803 1.00 0.00 C ATOM 296 CD2 PHE A 20 -1.077 12.484 -4.959 1.00 0.00 C ATOM 297 CE1 PHE A 20 1.578 12.833 -4.332 1.00 0.00 C ATOM 298 CE2 PHE A 20 -0.593 13.734 -4.488 1.00 0.00 C ATOM 299 CZ PHE A 20 0.724 13.882 -4.185 1.00 0.00 C ATOM 0 H PHE A 20 -1.400 8.330 -7.096 1.00 0.00 H new ATOM 0 HA PHE A 20 1.024 9.831 -6.872 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.561 10.268 -6.314 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.160 9.534 -4.774 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.772 10.751 -4.920 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.123 12.366 -5.200 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.624 12.950 -4.090 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.271 14.566 -4.371 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.092 14.832 -3.828 1.00 0.00 H new ATOM 308 N ALA A 21 0.369 7.691 -4.446 1.00 0.00 N ATOM 309 CA ALA A 21 0.982 6.905 -3.388 1.00 0.00 C ATOM 310 C ALA A 21 1.596 5.638 -3.990 1.00 0.00 C ATOM 311 O ALA A 21 2.583 5.117 -3.472 1.00 0.00 O ATOM 312 CB ALA A 21 -0.062 6.592 -2.315 1.00 0.00 C ATOM 0 H ALA A 21 -0.644 7.592 -4.519 1.00 0.00 H new ATOM 0 HA ALA A 21 1.785 7.466 -2.909 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.397 6.003 -1.521 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.447 7.523 -1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.882 6.027 -2.759 1.00 0.00 H new ATOM 318 N GLU A 22 0.987 5.182 -5.074 1.00 0.00 N ATOM 319 CA GLU A 22 1.462 3.987 -5.752 1.00 0.00 C ATOM 320 C GLU A 22 2.841 4.238 -6.365 1.00 0.00 C ATOM 321 O GLU A 22 3.540 3.296 -6.735 1.00 0.00 O ATOM 322 CB GLU A 22 0.464 3.527 -6.816 1.00 0.00 C ATOM 323 CG GLU A 22 0.349 2.002 -6.836 1.00 0.00 C ATOM 324 CD GLU A 22 0.048 1.455 -5.438 1.00 0.00 C ATOM 325 OE1 GLU A 22 -1.143 1.478 -5.064 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.020 1.029 -4.777 1.00 0.00 O ATOM 0 H GLU A 22 0.169 5.618 -5.500 1.00 0.00 H new ATOM 0 HA GLU A 22 1.553 3.187 -5.017 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.513 3.966 -6.617 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.781 3.884 -7.796 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.441 1.703 -7.525 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.278 1.569 -7.208 1.00 0.00 H new ATOM 331 N ASP A 23 3.192 5.512 -6.453 1.00 0.00 N ATOM 332 CA ASP A 23 4.474 5.898 -7.015 1.00 0.00 C ATOM 333 C ASP A 23 5.460 6.178 -5.879 1.00 0.00 C ATOM 334 O ASP A 23 6.533 5.577 -5.819 1.00 0.00 O ATOM 335 CB ASP A 23 4.348 7.172 -7.854 1.00 0.00 C ATOM 336 CG ASP A 23 4.127 6.939 -9.350 1.00 0.00 C ATOM 337 OD1 ASP A 23 4.937 6.186 -9.934 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.155 7.520 -9.878 1.00 0.00 O ATOM 0 H ASP A 23 2.610 6.291 -6.144 1.00 0.00 H new ATOM 0 HA ASP A 23 4.823 5.082 -7.648 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.519 7.764 -7.467 1.00 0.00 H new ATOM 0 HB3 ASP A 23 5.252 7.767 -7.723 1.00 0.00 H new ATOM 342 N VAL A 24 5.063 7.092 -5.004 1.00 0.00 N ATOM 343 CA VAL A 24 5.899 7.457 -3.875 1.00 0.00 C ATOM 344 C VAL A 24 6.188 6.213 -3.034 1.00 0.00 C ATOM 345 O VAL A 24 5.403 5.854 -2.158 1.00 0.00 O ATOM 346 CB VAL A 24 5.233 8.579 -3.073 1.00 0.00 C ATOM 347 CG1 VAL A 24 4.010 8.057 -2.315 1.00 0.00 C ATOM 348 CG2 VAL A 24 6.230 9.237 -2.118 1.00 0.00 C ATOM 0 H VAL A 24 4.174 7.589 -5.055 1.00 0.00 H new ATOM 0 HA VAL A 24 6.858 7.845 -4.220 1.00 0.00 H new ATOM 0 HB VAL A 24 4.893 9.339 -3.777 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.555 8.873 -1.753 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.286 7.656 -3.024 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.317 7.270 -1.627 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.731 10.030 -1.561 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.614 8.491 -1.422 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.057 9.660 -2.689 1.00 0.00 H new ATOM 358 N GLY A 25 7.317 5.587 -3.331 1.00 0.00 N ATOM 359 CA GLY A 25 7.720 4.388 -2.614 1.00 0.00 C ATOM 360 C GLY A 25 6.512 3.500 -2.309 1.00 0.00 C ATOM 361 O GLY A 25 6.507 2.773 -1.316 1.00 0.00 O ATOM 0 H GLY A 25 7.966 5.887 -4.058 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.445 3.831 -3.208 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.216 4.665 -1.684 1.00 0.00 H new ATOM 365 N SER A 26 5.518 3.589 -3.180 1.00 0.00 N ATOM 366 CA SER A 26 4.307 2.802 -3.015 1.00 0.00 C ATOM 367 C SER A 26 3.765 2.968 -1.595 1.00 0.00 C ATOM 368 O SER A 26 2.991 2.137 -1.121 1.00 0.00 O ATOM 369 CB SER A 26 4.565 1.324 -3.316 1.00 0.00 C ATOM 370 OG SER A 26 3.746 0.467 -2.526 1.00 0.00 O ATOM 0 H SER A 26 5.526 4.193 -4.002 1.00 0.00 H new ATOM 0 HA SER A 26 3.564 3.165 -3.725 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.378 1.131 -4.372 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.614 1.094 -3.131 1.00 0.00 H new ATOM 0 HG SER A 26 2.973 0.969 -2.192 1.00 0.00 H new