USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 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 63:sc= 0.366 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -2.79 K(o=-2.8,f=-3.5!) USER MOD Single : A 14 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.54) USER MOD Single : A 15 GLN : amide:sc= -0.299 K(o=-0.3,f=-2.3!) 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 -20.821 6.250 -5.860 1.00 0.00 N ATOM 93 CA ASP A 7 -19.928 5.866 -4.781 1.00 0.00 C ATOM 94 C ASP A 7 -18.535 5.593 -5.353 1.00 0.00 C ATOM 95 O ASP A 7 -17.530 5.803 -4.674 1.00 0.00 O ATOM 96 CB ASP A 7 -20.413 4.589 -4.092 1.00 0.00 C ATOM 97 CG ASP A 7 -21.165 4.810 -2.778 1.00 0.00 C ATOM 98 OD1 ASP A 7 -20.569 5.446 -1.883 1.00 0.00 O ATOM 99 OD2 ASP A 7 -22.320 4.338 -2.700 1.00 0.00 O ATOM 0 HA ASP A 7 -19.904 6.680 -4.056 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -21.064 4.048 -4.779 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -19.552 3.949 -3.898 1.00 0.00 H new ATOM 103 N SER A 8 -18.519 5.132 -6.594 1.00 0.00 N ATOM 104 CA SER A 8 -17.265 4.829 -7.263 1.00 0.00 C ATOM 105 C SER A 8 -16.388 6.081 -7.322 1.00 0.00 C ATOM 106 O SER A 8 -15.165 5.983 -7.413 1.00 0.00 O ATOM 107 CB SER A 8 -17.510 4.288 -8.674 1.00 0.00 C ATOM 108 OG SER A 8 -16.300 3.889 -9.311 1.00 0.00 O ATOM 0 H SER A 8 -19.354 4.961 -7.154 1.00 0.00 H new ATOM 0 HA SER A 8 -16.750 4.058 -6.690 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.190 3.438 -8.623 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.001 5.053 -9.275 1.00 0.00 H new ATOM 0 HG SER A 8 -15.896 3.149 -8.811 1.00 0.00 H new ATOM 113 N GLY A 9 -17.046 7.230 -7.269 1.00 0.00 N ATOM 114 CA GLY A 9 -16.342 8.499 -7.315 1.00 0.00 C ATOM 115 C GLY A 9 -15.421 8.659 -6.104 1.00 0.00 C ATOM 116 O GLY A 9 -14.614 9.587 -6.050 1.00 0.00 O ATOM 0 H GLY A 9 -18.060 7.308 -7.195 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.757 8.561 -8.232 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.061 9.317 -7.340 1.00 0.00 H new ATOM 120 N TYR A 10 -15.571 7.741 -5.161 1.00 0.00 N ATOM 121 CA TYR A 10 -14.762 7.768 -3.954 1.00 0.00 C ATOM 122 C TYR A 10 -13.686 6.682 -3.989 1.00 0.00 C ATOM 123 O TYR A 10 -12.494 6.983 -3.964 1.00 0.00 O ATOM 124 CB TYR A 10 -15.722 7.481 -2.797 1.00 0.00 C ATOM 125 CG TYR A 10 -15.246 6.375 -1.854 1.00 0.00 C ATOM 126 CD1 TYR A 10 -14.350 6.664 -0.846 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.712 5.084 -2.013 1.00 0.00 C ATOM 128 CE1 TYR A 10 -13.902 5.623 0.042 1.00 0.00 C ATOM 129 CE2 TYR A 10 -15.264 4.042 -1.125 1.00 0.00 C ATOM 130 CZ TYR A 10 -14.382 4.363 -0.141 1.00 0.00 C ATOM 131 OH TYR A 10 -13.958 3.379 0.696 1.00 0.00 O ATOM 0 H TYR A 10 -16.241 6.973 -5.208 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.258 8.729 -3.852 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -15.867 8.396 -2.223 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -16.694 7.203 -3.205 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -13.984 7.673 -0.723 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.412 4.856 -2.803 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.201 5.837 0.835 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -15.621 3.029 -1.238 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.384 2.532 0.448 1.00 0.00 H new ATOM 140 N GLU A 11 -14.145 5.441 -4.048 1.00 0.00 N ATOM 141 CA GLU A 11 -13.236 4.307 -4.088 1.00 0.00 C ATOM 142 C GLU A 11 -12.105 4.570 -5.084 1.00 0.00 C ATOM 143 O GLU A 11 -10.929 4.498 -4.727 1.00 0.00 O ATOM 144 CB GLU A 11 -13.983 3.018 -4.434 1.00 0.00 C ATOM 145 CG GLU A 11 -14.590 3.093 -5.836 1.00 0.00 C ATOM 146 CD GLU A 11 -15.657 2.014 -6.031 1.00 0.00 C ATOM 147 OE1 GLU A 11 -15.871 1.248 -5.068 1.00 0.00 O ATOM 148 OE2 GLU A 11 -16.233 1.980 -7.140 1.00 0.00 O ATOM 0 H GLU A 11 -15.135 5.195 -4.069 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.800 4.180 -3.097 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.300 2.171 -4.375 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -14.771 2.843 -3.702 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -15.031 4.078 -5.993 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.805 2.972 -6.583 1.00 0.00 H new ATOM 153 N VAL A 12 -12.498 4.868 -6.314 1.00 0.00 N ATOM 154 CA VAL A 12 -11.532 5.141 -7.364 1.00 0.00 C ATOM 155 C VAL A 12 -10.762 6.417 -7.022 1.00 0.00 C ATOM 156 O VAL A 12 -9.669 6.644 -7.538 1.00 0.00 O ATOM 157 CB VAL A 12 -12.238 5.212 -8.719 1.00 0.00 C ATOM 158 CG1 VAL A 12 -12.521 6.663 -9.114 1.00 0.00 C ATOM 159 CG2 VAL A 12 -11.424 4.498 -9.800 1.00 0.00 C ATOM 0 H VAL A 12 -13.473 4.926 -6.607 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.805 4.332 -7.435 1.00 0.00 H new ATOM 0 HB VAL A 12 -13.194 4.697 -8.626 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -13.023 6.685 -10.081 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.160 7.127 -8.362 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -11.582 7.212 -9.180 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.949 4.564 -10.753 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.446 4.971 -9.891 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.297 3.450 -9.527 1.00 0.00 H new ATOM 169 N HIS A 13 -11.363 7.219 -6.156 1.00 0.00 N ATOM 170 CA HIS A 13 -10.748 8.468 -5.740 1.00 0.00 C ATOM 171 C HIS A 13 -9.770 8.202 -4.594 1.00 0.00 C ATOM 172 O HIS A 13 -8.595 8.552 -4.680 1.00 0.00 O ATOM 173 CB HIS A 13 -11.813 9.505 -5.381 1.00 0.00 C ATOM 174 CG HIS A 13 -12.085 10.509 -6.475 1.00 0.00 C ATOM 175 ND1 HIS A 13 -12.988 11.550 -6.332 1.00 0.00 N ATOM 176 CD2 HIS A 13 -11.565 10.622 -7.731 1.00 0.00 C ATOM 177 CE1 HIS A 13 -13.002 12.250 -7.456 1.00 0.00 C ATOM 178 NE2 HIS A 13 -12.119 11.673 -8.322 1.00 0.00 N ATOM 0 H HIS A 13 -12.270 7.028 -5.731 1.00 0.00 H new ATOM 0 HA HIS A 13 -10.178 8.890 -6.568 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -12.741 8.988 -5.137 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.499 10.037 -4.483 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.827 9.967 -8.170 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.606 13.124 -7.653 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.918 11.997 -9.268 1.00 0.00 H new ATOM 186 N HIS A 14 -10.293 7.582 -3.544 1.00 0.00 N ATOM 187 CA HIS A 14 -9.481 7.264 -2.383 1.00 0.00 C ATOM 188 C HIS A 14 -8.123 6.724 -2.837 1.00 0.00 C ATOM 189 O HIS A 14 -7.108 6.953 -2.180 1.00 0.00 O ATOM 190 CB HIS A 14 -10.219 6.300 -1.451 1.00 0.00 C ATOM 191 CG HIS A 14 -10.006 6.581 0.017 1.00 0.00 C ATOM 192 ND1 HIS A 14 -10.687 5.909 1.017 1.00 0.00 N ATOM 193 CD2 HIS A 14 -9.178 7.468 0.644 1.00 0.00 C ATOM 194 CE1 HIS A 14 -10.283 6.378 2.187 1.00 0.00 C ATOM 195 NE2 HIS A 14 -9.347 7.344 1.955 1.00 0.00 N ATOM 0 H HIS A 14 -11.269 7.292 -3.475 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.298 8.170 -1.805 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -11.286 6.346 -1.668 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.894 5.282 -1.666 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.501 8.154 0.156 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -10.633 6.053 3.156 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.858 7.882 2.671 1.00 0.00 H new ATOM 203 N GLN A 15 -8.148 6.018 -3.958 1.00 0.00 N ATOM 204 CA GLN A 15 -6.932 5.443 -4.509 1.00 0.00 C ATOM 205 C GLN A 15 -6.229 6.458 -5.413 1.00 0.00 C ATOM 206 O GLN A 15 -5.090 6.243 -5.825 1.00 0.00 O ATOM 207 CB GLN A 15 -7.231 4.149 -5.264 1.00 0.00 C ATOM 208 CG GLN A 15 -5.937 3.464 -5.710 1.00 0.00 C ATOM 209 CD GLN A 15 -5.624 2.254 -4.825 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.634 2.212 -4.114 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.520 1.275 -4.909 1.00 0.00 N ATOM 0 H GLN A 15 -8.992 5.831 -4.500 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.263 5.196 -3.685 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.802 3.475 -4.626 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.851 4.366 -6.134 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.029 3.146 -6.748 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.111 4.174 -5.666 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.327 1.374 -5.524 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.400 0.425 -4.358 1.00 0.00 H new ATOM 218 N LYS A 16 -6.936 7.541 -5.696 1.00 0.00 N ATOM 219 CA LYS A 16 -6.395 8.589 -6.546 1.00 0.00 C ATOM 220 C LYS A 16 -4.975 8.928 -6.087 1.00 0.00 C ATOM 221 O LYS A 16 -4.009 8.679 -6.807 1.00 0.00 O ATOM 222 CB LYS A 16 -7.336 9.794 -6.576 1.00 0.00 C ATOM 223 CG LYS A 16 -6.876 10.822 -7.611 1.00 0.00 C ATOM 224 CD LYS A 16 -6.084 10.153 -8.736 1.00 0.00 C ATOM 225 CE LYS A 16 -6.993 9.274 -9.596 1.00 0.00 C ATOM 226 NZ LYS A 16 -6.775 9.554 -11.034 1.00 0.00 N ATOM 0 H LYS A 16 -7.880 7.716 -5.352 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.324 8.245 -7.578 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.348 9.464 -6.811 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.372 10.257 -5.590 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.742 11.336 -8.028 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.258 11.579 -7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.614 10.915 -9.358 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.282 9.548 -8.312 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.793 8.223 -9.390 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.036 9.457 -9.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.400 8.949 -11.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.988 10.553 -11.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.784 9.357 -11.280 1.00 0.00 H new ATOM 236 N LEU A 17 -4.893 9.491 -4.890 1.00 0.00 N ATOM 237 CA LEU A 17 -3.608 9.867 -4.326 1.00 0.00 C ATOM 238 C LEU A 17 -2.811 8.604 -3.998 1.00 0.00 C ATOM 239 O LEU A 17 -1.643 8.683 -3.618 1.00 0.00 O ATOM 240 CB LEU A 17 -3.801 10.801 -3.129 1.00 0.00 C ATOM 241 CG LEU A 17 -3.068 12.143 -3.201 1.00 0.00 C ATOM 242 CD1 LEU A 17 -3.957 13.280 -2.696 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.735 12.080 -2.451 1.00 0.00 C ATOM 0 H LEU A 17 -5.696 9.696 -4.295 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.024 10.433 -5.052 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.867 10.997 -3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.475 10.279 -2.230 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.840 12.353 -4.246 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.413 14.222 -2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.856 13.339 -3.310 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.237 13.090 -1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.234 13.046 -2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.918 11.837 -1.404 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.103 11.312 -2.897 1.00 0.00 H new ATOM 254 N VAL A 18 -3.473 7.467 -4.154 1.00 0.00 N ATOM 255 CA VAL A 18 -2.841 6.188 -3.879 1.00 0.00 C ATOM 256 C VAL A 18 -2.368 5.565 -5.194 1.00 0.00 C ATOM 257 O VAL A 18 -1.642 4.571 -5.188 1.00 0.00 O ATOM 258 CB VAL A 18 -3.801 5.286 -3.100 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.054 4.483 -2.033 1.00 0.00 C ATOM 260 CG2 VAL A 18 -4.936 6.102 -2.479 1.00 0.00 C ATOM 0 H VAL A 18 -4.442 7.405 -4.468 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.962 6.324 -3.249 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.242 4.579 -3.802 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.759 3.850 -1.494 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.298 3.859 -2.510 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.572 5.167 -1.334 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.604 5.438 -1.931 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.520 6.843 -1.796 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.494 6.608 -3.267 1.00 0.00 H new ATOM 270 N PHE A 19 -2.799 6.174 -6.289 1.00 0.00 N ATOM 271 CA PHE A 19 -2.429 5.690 -7.609 1.00 0.00 C ATOM 272 C PHE A 19 -1.487 6.672 -8.308 1.00 0.00 C ATOM 273 O PHE A 19 -1.021 6.409 -9.415 1.00 0.00 O ATOM 274 CB PHE A 19 -3.719 5.573 -8.420 1.00 0.00 C ATOM 275 CG PHE A 19 -3.857 4.255 -9.184 1.00 0.00 C ATOM 276 CD1 PHE A 19 -4.095 3.099 -8.509 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.742 4.239 -10.540 1.00 0.00 C ATOM 278 CE1 PHE A 19 -4.223 1.875 -9.219 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.870 3.017 -11.249 1.00 0.00 C ATOM 280 CZ PHE A 19 -4.108 1.860 -10.573 1.00 0.00 C ATOM 0 H PHE A 19 -3.401 6.998 -6.290 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.914 4.733 -7.524 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.570 5.682 -7.747 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.766 6.399 -9.130 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.187 3.111 -7.433 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.553 5.157 -11.077 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.412 0.957 -8.683 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.779 3.005 -12.325 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.205 0.930 -11.113 1.00 0.00 H new ATOM 289 N PHE A 20 -1.236 7.784 -7.633 1.00 0.00 N ATOM 290 CA PHE A 20 -0.359 8.807 -8.176 1.00 0.00 C ATOM 291 C PHE A 20 0.966 8.856 -7.411 1.00 0.00 C ATOM 292 O PHE A 20 2.012 9.143 -7.992 1.00 0.00 O ATOM 293 CB PHE A 20 -1.078 10.147 -8.011 1.00 0.00 C ATOM 294 CG PHE A 20 -1.085 11.010 -9.274 1.00 0.00 C ATOM 295 CD1 PHE A 20 0.083 11.501 -9.769 1.00 0.00 C ATOM 296 CD2 PHE A 20 -2.260 11.286 -9.902 1.00 0.00 C ATOM 297 CE1 PHE A 20 0.076 12.301 -10.943 1.00 0.00 C ATOM 298 CE2 PHE A 20 -2.267 12.086 -11.075 1.00 0.00 C ATOM 299 CZ PHE A 20 -1.098 12.577 -11.571 1.00 0.00 C ATOM 0 H PHE A 20 -1.625 7.999 -6.715 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.137 8.590 -9.221 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.108 9.960 -7.706 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.603 10.706 -7.205 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.015 11.283 -9.270 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.187 10.897 -9.508 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.003 12.690 -11.337 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.200 12.305 -11.574 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.103 13.186 -12.463 1.00 0.00 H new ATOM 308 N ALA A 21 0.879 8.570 -6.121 1.00 0.00 N ATOM 309 CA ALA A 21 2.058 8.577 -5.270 1.00 0.00 C ATOM 310 C ALA A 21 2.567 7.145 -5.100 1.00 0.00 C ATOM 311 O ALA A 21 3.773 6.907 -5.087 1.00 0.00 O ATOM 312 CB ALA A 21 1.719 9.240 -3.934 1.00 0.00 C ATOM 0 H ALA A 21 0.010 8.332 -5.643 1.00 0.00 H new ATOM 0 HA ALA A 21 2.859 9.158 -5.727 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.603 9.245 -3.296 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.392 10.265 -4.109 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.921 8.683 -3.444 1.00 0.00 H new ATOM 318 N GLU A 22 1.620 6.226 -4.971 1.00 0.00 N ATOM 319 CA GLU A 22 1.956 4.823 -4.800 1.00 0.00 C ATOM 320 C GLU A 22 2.350 4.204 -6.144 1.00 0.00 C ATOM 321 O GLU A 22 2.661 3.017 -6.217 1.00 0.00 O ATOM 322 CB GLU A 22 0.796 4.055 -4.163 1.00 0.00 C ATOM 323 CG GLU A 22 1.235 3.385 -2.858 1.00 0.00 C ATOM 324 CD GLU A 22 1.930 4.386 -1.933 1.00 0.00 C ATOM 325 OE1 GLU A 22 1.471 5.548 -1.910 1.00 0.00 O ATOM 326 OE2 GLU A 22 2.904 3.966 -1.272 1.00 0.00 O ATOM 0 H GLU A 22 0.620 6.427 -4.982 1.00 0.00 H new ATOM 0 HA GLU A 22 2.809 4.754 -4.125 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.032 4.736 -3.966 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.429 3.300 -4.858 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.367 2.960 -2.353 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.911 2.559 -3.079 1.00 0.00 H new ATOM 331 N ASP A 23 2.324 5.038 -7.173 1.00 0.00 N ATOM 332 CA ASP A 23 2.676 4.588 -8.509 1.00 0.00 C ATOM 333 C ASP A 23 3.977 5.265 -8.945 1.00 0.00 C ATOM 334 O ASP A 23 4.854 4.621 -9.518 1.00 0.00 O ATOM 335 CB ASP A 23 1.589 4.961 -9.519 1.00 0.00 C ATOM 336 CG ASP A 23 1.076 3.801 -10.375 1.00 0.00 C ATOM 337 OD1 ASP A 23 0.394 2.926 -9.796 1.00 0.00 O ATOM 338 OD2 ASP A 23 1.376 3.814 -11.588 1.00 0.00 O ATOM 0 H ASP A 23 2.065 6.022 -7.109 1.00 0.00 H new ATOM 0 HA ASP A 23 2.787 3.504 -8.481 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.747 5.395 -8.980 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.978 5.736 -10.180 1.00 0.00 H new ATOM 342 N VAL A 24 4.061 6.555 -8.657 1.00 0.00 N ATOM 343 CA VAL A 24 5.241 7.325 -9.011 1.00 0.00 C ATOM 344 C VAL A 24 6.465 6.726 -8.317 1.00 0.00 C ATOM 345 O VAL A 24 7.423 6.323 -8.977 1.00 0.00 O ATOM 346 CB VAL A 24 5.025 8.801 -8.669 1.00 0.00 C ATOM 347 CG1 VAL A 24 4.698 8.977 -7.184 1.00 0.00 C ATOM 348 CG2 VAL A 24 6.240 9.640 -9.067 1.00 0.00 C ATOM 0 H VAL A 24 3.331 7.087 -8.182 1.00 0.00 H new ATOM 0 HA VAL A 24 5.419 7.275 -10.085 1.00 0.00 H new ATOM 0 HB VAL A 24 4.171 9.157 -9.245 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.549 10.035 -6.967 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.789 8.426 -6.944 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.523 8.596 -6.582 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.060 10.685 -8.813 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.120 9.283 -8.532 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.408 9.551 -10.140 1.00 0.00 H new ATOM 358 N GLY A 25 6.394 6.682 -6.994 1.00 0.00 N ATOM 359 CA GLY A 25 7.486 6.137 -6.204 1.00 0.00 C ATOM 360 C GLY A 25 7.284 4.642 -5.951 1.00 0.00 C ATOM 361 O GLY A 25 8.042 4.028 -5.200 1.00 0.00 O ATOM 0 H GLY A 25 5.598 7.015 -6.450 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.431 6.298 -6.723 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.551 6.665 -5.253 1.00 0.00 H new ATOM 365 N SER A 26 6.260 4.098 -6.591 1.00 0.00 N ATOM 366 CA SER A 26 5.950 2.686 -6.444 1.00 0.00 C ATOM 367 C SER A 26 5.330 2.150 -7.736 1.00 0.00 C ATOM 368 O SER A 26 4.338 1.423 -7.698 1.00 0.00 O ATOM 369 CB SER A 26 5.006 2.449 -5.264 1.00 0.00 C ATOM 370 OG SER A 26 5.703 1.999 -4.105 1.00 0.00 O ATOM 0 H SER A 26 5.634 4.610 -7.213 1.00 0.00 H new ATOM 0 HA SER A 26 6.878 2.151 -6.244 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.476 3.373 -5.032 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.254 1.712 -5.544 1.00 0.00 H new ATOM 0 HG SER A 26 5.066 1.861 -3.373 1.00 0.00 H new