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= -0.0652 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.531 X(o=-0.53,f=-0.25) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -0.535 F(o=-1.9,f=-0.54) USER MOD Single : A 15 GLN : amide:sc= -4.48! C(o=-4.5!,f=-12!) 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 -16.696 -0.443 -2.857 1.00 0.00 N ATOM 93 CA ASP A 7 -15.479 0.332 -3.034 1.00 0.00 C ATOM 94 C ASP A 7 -15.837 1.722 -3.564 1.00 0.00 C ATOM 95 O ASP A 7 -15.118 2.689 -3.316 1.00 0.00 O ATOM 96 CB ASP A 7 -14.547 -0.334 -4.048 1.00 0.00 C ATOM 97 CG ASP A 7 -13.196 -0.784 -3.486 1.00 0.00 C ATOM 98 OD1 ASP A 7 -12.990 -0.580 -2.270 1.00 0.00 O ATOM 99 OD2 ASP A 7 -12.398 -1.321 -4.286 1.00 0.00 O ATOM 0 HA ASP A 7 -14.977 0.397 -2.069 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.055 -1.201 -4.471 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.369 0.362 -4.867 1.00 0.00 H new ATOM 103 N SER A 8 -16.948 1.778 -4.283 1.00 0.00 N ATOM 104 CA SER A 8 -17.410 3.034 -4.849 1.00 0.00 C ATOM 105 C SER A 8 -17.602 4.070 -3.739 1.00 0.00 C ATOM 106 O SER A 8 -17.794 3.712 -2.577 1.00 0.00 O ATOM 107 CB SER A 8 -18.714 2.841 -5.626 1.00 0.00 C ATOM 108 OG SER A 8 -19.300 4.085 -6.004 1.00 0.00 O ATOM 0 H SER A 8 -17.542 0.974 -4.487 1.00 0.00 H new ATOM 0 HA SER A 8 -16.653 3.394 -5.546 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.520 2.246 -6.518 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.420 2.278 -5.015 1.00 0.00 H new ATOM 0 HG SER A 8 -20.129 3.919 -6.499 1.00 0.00 H new ATOM 113 N GLY A 9 -17.545 5.333 -4.136 1.00 0.00 N ATOM 114 CA GLY A 9 -17.710 6.422 -3.188 1.00 0.00 C ATOM 115 C GLY A 9 -16.359 6.869 -2.626 1.00 0.00 C ATOM 116 O GLY A 9 -16.199 8.021 -2.226 1.00 0.00 O ATOM 0 H GLY A 9 -17.387 5.626 -5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.201 7.263 -3.677 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.360 6.104 -2.373 1.00 0.00 H new ATOM 120 N TYR A 10 -15.422 5.934 -2.613 1.00 0.00 N ATOM 121 CA TYR A 10 -14.089 6.216 -2.105 1.00 0.00 C ATOM 122 C TYR A 10 -13.018 5.582 -2.995 1.00 0.00 C ATOM 123 O TYR A 10 -12.016 6.220 -3.318 1.00 0.00 O ATOM 124 CB TYR A 10 -14.023 5.580 -0.716 1.00 0.00 C ATOM 125 CG TYR A 10 -15.182 4.629 -0.411 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.177 3.348 -0.925 1.00 0.00 C ATOM 127 CD2 TYR A 10 -16.232 5.051 0.378 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.267 2.452 -0.639 1.00 0.00 C ATOM 129 CE2 TYR A 10 -17.323 4.155 0.665 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.286 2.901 0.142 1.00 0.00 C ATOM 131 OH TYR A 10 -18.317 2.055 0.412 1.00 0.00 O ATOM 0 H TYR A 10 -15.558 4.980 -2.946 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.907 7.290 -2.081 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.084 5.034 -0.622 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.008 6.371 0.034 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.355 3.018 -1.542 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.236 6.053 0.781 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.275 1.447 -1.035 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.151 4.472 1.281 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.972 2.509 0.982 1.00 0.00 H new ATOM 140 N GLU A 11 -13.265 4.334 -3.366 1.00 0.00 N ATOM 141 CA GLU A 11 -12.334 3.608 -4.213 1.00 0.00 C ATOM 142 C GLU A 11 -11.884 4.483 -5.383 1.00 0.00 C ATOM 143 O GLU A 11 -10.750 4.960 -5.406 1.00 0.00 O ATOM 144 CB GLU A 11 -12.953 2.300 -4.711 1.00 0.00 C ATOM 145 CG GLU A 11 -11.932 1.476 -5.500 1.00 0.00 C ATOM 146 CD GLU A 11 -12.530 0.980 -6.817 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.776 0.941 -6.897 1.00 0.00 O ATOM 148 OE2 GLU A 11 -11.725 0.651 -7.716 1.00 0.00 O ATOM 0 H GLU A 11 -14.096 3.808 -3.096 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.456 3.354 -3.619 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.317 1.720 -3.863 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.815 2.518 -5.341 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.049 2.082 -5.703 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.605 0.626 -4.902 1.00 0.00 H new ATOM 153 N VAL A 12 -12.796 4.669 -6.326 1.00 0.00 N ATOM 154 CA VAL A 12 -12.507 5.480 -7.497 1.00 0.00 C ATOM 155 C VAL A 12 -11.875 6.801 -7.054 1.00 0.00 C ATOM 156 O VAL A 12 -11.128 7.419 -7.810 1.00 0.00 O ATOM 157 CB VAL A 12 -13.780 5.675 -8.324 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.823 6.477 -7.546 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.465 6.341 -9.665 1.00 0.00 C ATOM 0 H VAL A 12 -13.735 4.272 -6.303 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.788 4.976 -8.143 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.200 4.690 -8.528 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.717 6.601 -8.157 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.081 5.946 -6.629 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.416 7.457 -7.296 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.386 6.468 -10.233 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.010 7.316 -9.489 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.774 5.714 -10.229 1.00 0.00 H new ATOM 169 N HIS A 13 -12.196 7.194 -5.830 1.00 0.00 N ATOM 170 CA HIS A 13 -11.669 8.429 -5.278 1.00 0.00 C ATOM 171 C HIS A 13 -10.240 8.200 -4.782 1.00 0.00 C ATOM 172 O HIS A 13 -9.283 8.672 -5.396 1.00 0.00 O ATOM 173 CB HIS A 13 -12.593 8.975 -4.188 1.00 0.00 C ATOM 174 CG HIS A 13 -13.394 10.183 -4.612 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.564 10.568 -3.979 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.182 11.090 -5.609 1.00 0.00 C ATOM 177 CE1 HIS A 13 -15.026 11.655 -4.578 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.168 11.977 -5.587 1.00 0.00 N ATOM 0 H HIS A 13 -12.815 6.678 -5.205 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.630 9.191 -6.056 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.279 8.187 -3.879 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.994 9.236 -3.315 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.352 11.086 -6.300 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.925 12.192 -4.313 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.268 12.770 -6.221 1.00 0.00 H new ATOM 186 N HIS A 14 -10.138 7.477 -3.677 1.00 0.00 N ATOM 187 CA HIS A 14 -8.842 7.180 -3.093 1.00 0.00 C ATOM 188 C HIS A 14 -7.747 7.385 -4.141 1.00 0.00 C ATOM 189 O HIS A 14 -6.829 8.178 -3.940 1.00 0.00 O ATOM 190 CB HIS A 14 -8.829 5.775 -2.487 1.00 0.00 C ATOM 191 CG HIS A 14 -7.780 5.578 -1.418 1.00 0.00 C ATOM 192 ND1 HIS A 14 -6.700 6.339 -1.076 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -7.779 4.491 -0.560 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -6.075 5.748 -0.065 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -6.741 4.602 0.255 1.00 0.00 N flip ATOM 0 H HIS A 14 -10.933 7.088 -3.170 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.642 7.868 -2.272 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.810 5.564 -2.062 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.664 5.049 -3.283 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.502 3.689 -0.556 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.185 6.115 0.424 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.485 3.946 0.992 1.00 0.00 H new ATOM 203 N GLN A 15 -7.881 6.655 -5.239 1.00 0.00 N ATOM 204 CA GLN A 15 -6.915 6.747 -6.321 1.00 0.00 C ATOM 205 C GLN A 15 -6.529 8.207 -6.567 1.00 0.00 C ATOM 206 O GLN A 15 -5.514 8.486 -7.202 1.00 0.00 O ATOM 207 CB GLN A 15 -7.456 6.101 -7.597 1.00 0.00 C ATOM 208 CG GLN A 15 -6.427 6.171 -8.727 1.00 0.00 C ATOM 209 CD GLN A 15 -5.675 4.846 -8.869 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.615 4.641 -8.305 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.285 3.961 -9.653 1.00 0.00 N ATOM 0 H GLN A 15 -8.644 5.998 -5.403 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.019 6.199 -6.028 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.715 5.061 -7.400 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.373 6.605 -7.903 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.928 6.411 -9.665 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.719 6.975 -8.529 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.173 4.198 -10.095 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.865 3.045 -9.812 1.00 0.00 H new ATOM 218 N LYS A 16 -7.362 9.099 -6.052 1.00 0.00 N ATOM 219 CA LYS A 16 -7.122 10.525 -6.207 1.00 0.00 C ATOM 220 C LYS A 16 -5.622 10.768 -6.385 1.00 0.00 C ATOM 221 O LYS A 16 -5.209 11.476 -7.302 1.00 0.00 O ATOM 222 CB LYS A 16 -7.738 11.302 -5.042 1.00 0.00 C ATOM 223 CG LYS A 16 -7.782 12.801 -5.347 1.00 0.00 C ATOM 224 CD LYS A 16 -7.916 13.052 -6.850 1.00 0.00 C ATOM 225 CE LYS A 16 -9.262 12.547 -7.372 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.885 13.556 -8.259 1.00 0.00 N ATOM 0 H LYS A 16 -8.204 8.863 -5.527 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.615 10.900 -7.104 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.747 10.936 -4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.157 11.128 -4.136 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.621 13.258 -4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.875 13.278 -4.975 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.820 14.118 -7.054 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.105 12.551 -7.380 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.121 11.613 -7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.926 12.331 -6.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.798 13.198 -8.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.037 14.438 -7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.258 13.742 -9.067 1.00 0.00 H new ATOM 236 N LEU A 17 -4.848 10.166 -5.494 1.00 0.00 N ATOM 237 CA LEU A 17 -3.403 10.310 -5.540 1.00 0.00 C ATOM 238 C LEU A 17 -2.756 8.922 -5.517 1.00 0.00 C ATOM 239 O LEU A 17 -1.687 8.723 -6.090 1.00 0.00 O ATOM 240 CB LEU A 17 -2.918 11.232 -4.420 1.00 0.00 C ATOM 241 CG LEU A 17 -2.139 12.472 -4.862 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.395 13.647 -3.915 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.647 12.161 -4.999 1.00 0.00 C ATOM 0 H LEU A 17 -5.194 9.578 -4.736 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.099 10.791 -6.470 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.784 11.558 -3.844 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.287 10.652 -3.747 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.499 12.769 -5.847 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.829 14.516 -4.252 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.459 13.886 -3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.080 13.377 -2.907 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.116 13.059 -5.314 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.255 11.826 -4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.506 11.376 -5.742 1.00 0.00 H new ATOM 254 N VAL A 18 -3.433 8.001 -4.848 1.00 0.00 N ATOM 255 CA VAL A 18 -2.938 6.639 -4.741 1.00 0.00 C ATOM 256 C VAL A 18 -2.136 6.294 -5.999 1.00 0.00 C ATOM 257 O VAL A 18 -0.942 6.011 -5.918 1.00 0.00 O ATOM 258 CB VAL A 18 -4.102 5.677 -4.491 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.650 4.474 -3.661 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.274 6.398 -3.823 1.00 0.00 C ATOM 0 H VAL A 18 -4.320 8.171 -4.374 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.266 6.542 -3.889 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.445 5.306 -5.457 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.496 3.806 -3.498 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.863 3.940 -4.193 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.268 4.818 -2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.088 5.692 -3.656 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.950 6.811 -2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.620 7.205 -4.468 1.00 0.00 H new ATOM 270 N PHE A 19 -2.826 6.328 -7.130 1.00 0.00 N ATOM 271 CA PHE A 19 -2.193 6.022 -8.401 1.00 0.00 C ATOM 272 C PHE A 19 -0.804 6.655 -8.489 1.00 0.00 C ATOM 273 O PHE A 19 0.042 6.205 -9.261 1.00 0.00 O ATOM 274 CB PHE A 19 -3.081 6.614 -9.496 1.00 0.00 C ATOM 275 CG PHE A 19 -2.783 8.081 -9.814 1.00 0.00 C ATOM 276 CD1 PHE A 19 -2.730 8.996 -8.810 1.00 0.00 C ATOM 277 CD2 PHE A 19 -2.571 8.469 -11.101 1.00 0.00 C ATOM 278 CE1 PHE A 19 -2.452 10.358 -9.104 1.00 0.00 C ATOM 279 CE2 PHE A 19 -2.294 9.832 -11.394 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.241 10.746 -10.389 1.00 0.00 C ATOM 0 H PHE A 19 -3.817 6.563 -7.192 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.078 4.944 -8.509 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.961 6.024 -10.405 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.124 6.523 -9.192 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.899 8.688 -7.789 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.613 7.742 -11.899 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.408 11.085 -8.306 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.126 10.142 -12.415 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.031 11.782 -10.612 1.00 0.00 H new ATOM 289 N PHE A 20 -0.609 7.691 -7.686 1.00 0.00 N ATOM 290 CA PHE A 20 0.664 8.392 -7.664 1.00 0.00 C ATOM 291 C PHE A 20 1.535 7.909 -6.502 1.00 0.00 C ATOM 292 O PHE A 20 2.565 7.273 -6.718 1.00 0.00 O ATOM 293 CB PHE A 20 0.353 9.878 -7.468 1.00 0.00 C ATOM 294 CG PHE A 20 1.169 10.808 -8.369 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.468 10.515 -8.650 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.597 11.927 -8.888 1.00 0.00 C ATOM 297 CE1 PHE A 20 3.225 11.378 -9.485 1.00 0.00 C ATOM 298 CE2 PHE A 20 1.354 12.790 -9.724 1.00 0.00 C ATOM 299 CZ PHE A 20 2.652 12.498 -10.004 1.00 0.00 C ATOM 0 H PHE A 20 -1.311 8.062 -7.046 1.00 0.00 H new ATOM 0 HA PHE A 20 1.206 8.208 -8.592 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.708 10.045 -7.656 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.538 10.143 -6.427 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.923 9.626 -8.238 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.434 12.160 -8.664 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.256 11.146 -9.708 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.899 13.678 -10.137 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.228 13.155 -10.638 1.00 0.00 H new ATOM 308 N ALA A 21 1.089 8.230 -5.296 1.00 0.00 N ATOM 309 CA ALA A 21 1.815 7.837 -4.101 1.00 0.00 C ATOM 310 C ALA A 21 1.919 6.312 -4.051 1.00 0.00 C ATOM 311 O ALA A 21 2.850 5.767 -3.461 1.00 0.00 O ATOM 312 CB ALA A 21 1.118 8.414 -2.867 1.00 0.00 C ATOM 0 H ALA A 21 0.234 8.758 -5.121 1.00 0.00 H new ATOM 0 HA ALA A 21 2.829 8.236 -4.120 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.663 8.119 -1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.096 9.502 -2.937 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.098 8.033 -2.814 1.00 0.00 H new ATOM 318 N GLU A 22 0.949 5.664 -4.680 1.00 0.00 N ATOM 319 CA GLU A 22 0.918 4.211 -4.715 1.00 0.00 C ATOM 320 C GLU A 22 1.996 3.681 -5.664 1.00 0.00 C ATOM 321 O GLU A 22 2.626 2.661 -5.384 1.00 0.00 O ATOM 322 CB GLU A 22 -0.467 3.700 -5.118 1.00 0.00 C ATOM 323 CG GLU A 22 -0.672 2.254 -4.662 1.00 0.00 C ATOM 324 CD GLU A 22 0.385 1.332 -5.273 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.723 1.562 -6.455 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.831 0.419 -4.546 1.00 0.00 O ATOM 0 H GLU A 22 0.178 6.119 -5.170 1.00 0.00 H new ATOM 0 HA GLU A 22 1.128 3.838 -3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.235 4.336 -4.678 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.581 3.764 -6.200 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.621 2.201 -3.574 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.667 1.915 -4.951 1.00 0.00 H new ATOM 331 N ASP A 23 2.172 4.396 -6.764 1.00 0.00 N ATOM 332 CA ASP A 23 3.162 4.009 -7.756 1.00 0.00 C ATOM 333 C ASP A 23 4.561 4.324 -7.223 1.00 0.00 C ATOM 334 O ASP A 23 5.510 3.586 -7.484 1.00 0.00 O ATOM 335 CB ASP A 23 2.967 4.785 -9.060 1.00 0.00 C ATOM 336 CG ASP A 23 3.328 4.014 -10.332 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.499 3.172 -10.740 1.00 0.00 O ATOM 338 OD2 ASP A 23 4.426 4.284 -10.866 1.00 0.00 O ATOM 0 H ASP A 23 1.647 5.240 -6.991 1.00 0.00 H new ATOM 0 HA ASP A 23 3.046 2.943 -7.950 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.925 5.098 -9.126 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.570 5.692 -9.019 1.00 0.00 H new ATOM 342 N VAL A 24 4.646 5.421 -6.486 1.00 0.00 N ATOM 343 CA VAL A 24 5.912 5.844 -5.915 1.00 0.00 C ATOM 344 C VAL A 24 6.135 5.119 -4.585 1.00 0.00 C ATOM 345 O VAL A 24 5.289 5.174 -3.694 1.00 0.00 O ATOM 346 CB VAL A 24 5.943 7.367 -5.775 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.138 7.823 -4.557 1.00 0.00 C ATOM 348 CG2 VAL A 24 7.382 7.884 -5.707 1.00 0.00 C ATOM 0 H VAL A 24 3.857 6.031 -6.271 1.00 0.00 H new ATOM 0 HA VAL A 24 6.736 5.575 -6.576 1.00 0.00 H new ATOM 0 HB VAL A 24 5.476 7.793 -6.663 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.177 8.910 -4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.102 7.504 -4.666 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.561 7.381 -3.655 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.374 8.969 -5.608 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.886 7.444 -4.846 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.912 7.607 -6.618 1.00 0.00 H new ATOM 358 N GLY A 25 7.277 4.454 -4.494 1.00 0.00 N ATOM 359 CA GLY A 25 7.621 3.718 -3.290 1.00 0.00 C ATOM 360 C GLY A 25 7.015 2.313 -3.313 1.00 0.00 C ATOM 361 O GLY A 25 7.667 1.345 -2.929 1.00 0.00 O ATOM 0 H GLY A 25 7.976 4.410 -5.235 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.705 3.649 -3.199 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.262 4.258 -2.414 1.00 0.00 H new ATOM 365 N SER A 26 5.772 2.248 -3.767 1.00 0.00 N ATOM 366 CA SER A 26 5.071 0.978 -3.846 1.00 0.00 C ATOM 367 C SER A 26 5.201 0.394 -5.254 1.00 0.00 C ATOM 368 O SER A 26 4.423 -0.474 -5.645 1.00 0.00 O ATOM 369 CB SER A 26 3.594 1.141 -3.475 1.00 0.00 C ATOM 370 OG SER A 26 3.269 0.457 -2.267 1.00 0.00 O ATOM 0 H SER A 26 5.233 3.054 -4.084 1.00 0.00 H new ATOM 0 HA SER A 26 5.526 0.292 -3.131 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.362 2.200 -3.366 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.972 0.761 -4.286 1.00 0.00 H new ATOM 0 HG SER A 26 2.319 0.586 -2.063 1.00 0.00 H new