USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=6 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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 HIS :FLIP no HD1:sc= -9! C(o=-10!,f=-9!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -1.56! C(o=-1.6!,f=-4.4!) USER MOD Single : A 15 GLN :FLIP amide:sc= -9.44! C(o=-10!,f=-9.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 166:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.161 2.718 -1.666 1.00 0.00 N ATOM 93 CA ASP A 7 -17.811 2.183 -1.718 1.00 0.00 C ATOM 94 C ASP A 7 -17.026 2.896 -2.820 1.00 0.00 C ATOM 95 O ASP A 7 -16.006 3.528 -2.551 1.00 0.00 O ATOM 96 CB ASP A 7 -17.825 0.687 -2.039 1.00 0.00 C ATOM 97 CG ASP A 7 -18.942 -0.110 -1.365 1.00 0.00 C ATOM 98 OD1 ASP A 7 -19.361 0.318 -0.267 1.00 0.00 O ATOM 99 OD2 ASP A 7 -19.351 -1.130 -1.958 1.00 0.00 O ATOM 0 HA ASP A 7 -17.348 2.339 -0.744 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -17.912 0.564 -3.118 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -16.866 0.259 -1.746 1.00 0.00 H new ATOM 103 N SER A 8 -17.532 2.772 -4.039 1.00 0.00 N ATOM 104 CA SER A 8 -16.890 3.398 -5.182 1.00 0.00 C ATOM 105 C SER A 8 -16.488 4.832 -4.837 1.00 0.00 C ATOM 106 O SER A 8 -15.360 5.245 -5.101 1.00 0.00 O ATOM 107 CB SER A 8 -17.810 3.383 -6.405 1.00 0.00 C ATOM 108 OG SER A 8 -17.179 3.943 -7.554 1.00 0.00 O ATOM 0 H SER A 8 -18.379 2.248 -4.259 1.00 0.00 H new ATOM 0 HA SER A 8 -15.994 2.827 -5.427 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.111 2.358 -6.620 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.719 3.942 -6.182 1.00 0.00 H new ATOM 0 HG SER A 8 -17.797 3.914 -8.314 1.00 0.00 H new ATOM 113 N GLY A 9 -17.434 5.553 -4.253 1.00 0.00 N ATOM 114 CA GLY A 9 -17.192 6.934 -3.868 1.00 0.00 C ATOM 115 C GLY A 9 -15.790 7.101 -3.277 1.00 0.00 C ATOM 116 O GLY A 9 -15.218 8.189 -3.326 1.00 0.00 O ATOM 0 H GLY A 9 -18.369 5.207 -4.037 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.304 7.582 -4.737 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.938 7.248 -3.138 1.00 0.00 H new ATOM 120 N TYR A 10 -15.281 6.009 -2.730 1.00 0.00 N ATOM 121 CA TYR A 10 -13.957 6.020 -2.129 1.00 0.00 C ATOM 122 C TYR A 10 -12.907 5.484 -3.105 1.00 0.00 C ATOM 123 O TYR A 10 -11.980 6.200 -3.481 1.00 0.00 O ATOM 124 CB TYR A 10 -14.034 5.088 -0.920 1.00 0.00 C ATOM 125 CG TYR A 10 -12.928 4.032 -0.875 1.00 0.00 C ATOM 126 CD1 TYR A 10 -11.695 4.347 -0.342 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.164 2.763 -1.367 1.00 0.00 C ATOM 128 CE1 TYR A 10 -10.653 3.354 -0.301 1.00 0.00 C ATOM 129 CE2 TYR A 10 -12.122 1.771 -1.326 1.00 0.00 C ATOM 130 CZ TYR A 10 -10.918 2.115 -0.794 1.00 0.00 C ATOM 131 OH TYR A 10 -9.935 1.176 -0.754 1.00 0.00 O ATOM 0 H TYR A 10 -15.760 5.110 -2.690 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.669 7.035 -1.856 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.988 5.686 -0.010 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.001 4.586 -0.923 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.511 5.339 0.045 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.130 2.515 -1.782 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.683 3.588 0.112 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.292 0.776 -1.709 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.267 0.338 -1.139 1.00 0.00 H new ATOM 140 N GLU A 11 -13.087 4.228 -3.487 1.00 0.00 N ATOM 141 CA GLU A 11 -12.168 3.587 -4.412 1.00 0.00 C ATOM 142 C GLU A 11 -11.822 4.537 -5.560 1.00 0.00 C ATOM 143 O GLU A 11 -10.680 4.979 -5.681 1.00 0.00 O ATOM 144 CB GLU A 11 -12.749 2.274 -4.943 1.00 0.00 C ATOM 145 CG GLU A 11 -11.636 1.308 -5.353 1.00 0.00 C ATOM 146 CD GLU A 11 -12.112 -0.143 -5.273 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.766 -0.579 -6.244 1.00 0.00 O ATOM 148 OE2 GLU A 11 -11.810 -0.782 -4.242 1.00 0.00 O ATOM 0 H GLU A 11 -13.856 3.637 -3.172 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.250 3.348 -3.874 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.372 1.812 -4.177 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.393 2.477 -5.799 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.311 1.532 -6.369 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.772 1.447 -4.704 1.00 0.00 H new ATOM 153 N VAL A 12 -12.828 4.824 -6.372 1.00 0.00 N ATOM 154 CA VAL A 12 -12.643 5.714 -7.506 1.00 0.00 C ATOM 155 C VAL A 12 -11.993 7.013 -7.029 1.00 0.00 C ATOM 156 O VAL A 12 -11.391 7.738 -7.821 1.00 0.00 O ATOM 157 CB VAL A 12 -13.980 5.940 -8.215 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.987 6.621 -7.286 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.789 6.748 -9.501 1.00 0.00 C ATOM 0 H VAL A 12 -13.774 4.456 -6.268 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.972 5.266 -8.239 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.382 4.964 -8.487 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.928 6.769 -7.816 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.158 5.993 -6.412 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.594 7.586 -6.968 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.754 6.894 -9.985 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -13.353 7.718 -9.260 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.123 6.208 -10.174 1.00 0.00 H new ATOM 169 N HIS A 13 -12.133 7.268 -5.737 1.00 0.00 N ATOM 170 CA HIS A 13 -11.567 8.468 -5.144 1.00 0.00 C ATOM 171 C HIS A 13 -10.113 8.204 -4.743 1.00 0.00 C ATOM 172 O HIS A 13 -9.193 8.783 -5.319 1.00 0.00 O ATOM 173 CB HIS A 13 -12.425 8.955 -3.975 1.00 0.00 C ATOM 174 CG HIS A 13 -13.235 10.192 -4.283 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.387 10.526 -3.590 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.050 11.171 -5.214 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.863 11.657 -4.091 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.033 12.054 -5.097 1.00 0.00 N ATOM 0 H HIS A 13 -12.631 6.664 -5.083 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.566 9.274 -5.877 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.102 8.155 -3.676 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.777 9.160 -3.123 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.799 9.992 -2.824 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.240 11.219 -5.926 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.752 12.173 -3.760 1.00 0.00 H new ATOM 186 N HIS A 14 -9.954 7.333 -3.758 1.00 0.00 N ATOM 187 CA HIS A 14 -8.630 6.986 -3.273 1.00 0.00 C ATOM 188 C HIS A 14 -7.591 7.285 -4.357 1.00 0.00 C ATOM 189 O HIS A 14 -6.608 7.980 -4.105 1.00 0.00 O ATOM 190 CB HIS A 14 -8.588 5.533 -2.798 1.00 0.00 C ATOM 191 CG HIS A 14 -7.728 5.310 -1.577 1.00 0.00 C ATOM 192 ND1 HIS A 14 -6.871 6.148 -0.926 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -7.694 4.108 -0.893 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -6.342 5.493 0.101 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -6.851 4.227 0.123 1.00 0.00 N flip ATOM 0 H HIS A 14 -10.721 6.857 -3.283 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.386 7.598 -2.405 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.604 5.204 -2.579 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.218 4.907 -3.610 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.259 3.222 -1.144 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.627 5.896 0.803 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.623 3.500 0.802 1.00 0.00 H new ATOM 203 N GLN A 15 -7.846 6.747 -5.540 1.00 0.00 N ATOM 204 CA GLN A 15 -6.947 6.947 -6.663 1.00 0.00 C ATOM 205 C GLN A 15 -6.520 8.415 -6.746 1.00 0.00 C ATOM 206 O GLN A 15 -5.516 8.738 -7.378 1.00 0.00 O ATOM 207 CB GLN A 15 -7.593 6.490 -7.971 1.00 0.00 C ATOM 208 CG GLN A 15 -6.777 6.958 -9.179 1.00 0.00 C ATOM 209 CD GLN A 15 -6.447 5.785 -10.105 1.00 0.00 C ATOM 210 OE1 GLN A 15 -7.385 4.843 -10.141 1.00 0.00 O flip ATOM 211 NE2 GLN A 15 -5.409 5.738 -10.745 1.00 0.00 N flip ATOM 0 H GLN A 15 -8.663 6.172 -5.745 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.057 6.338 -6.504 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.673 5.403 -7.981 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.607 6.885 -8.037 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.336 7.714 -9.729 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.854 7.428 -8.839 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.730 6.496 -10.672 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.220 4.941 -11.353 1.00 0.00 H new ATOM 218 N LYS A 16 -7.303 9.263 -6.097 1.00 0.00 N ATOM 219 CA LYS A 16 -7.019 10.688 -6.089 1.00 0.00 C ATOM 220 C LYS A 16 -5.510 10.903 -6.226 1.00 0.00 C ATOM 221 O LYS A 16 -5.065 11.699 -7.050 1.00 0.00 O ATOM 222 CB LYS A 16 -7.624 11.349 -4.849 1.00 0.00 C ATOM 223 CG LYS A 16 -7.604 12.873 -4.975 1.00 0.00 C ATOM 224 CD LYS A 16 -7.733 13.304 -6.436 1.00 0.00 C ATOM 225 CE LYS A 16 -9.106 12.930 -6.999 1.00 0.00 C ATOM 226 NZ LYS A 16 -9.672 14.055 -7.776 1.00 0.00 N ATOM 0 H LYS A 16 -8.134 8.991 -5.573 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.490 11.175 -6.943 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.649 11.005 -4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.066 11.047 -3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.420 13.300 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.676 13.264 -4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.584 14.381 -6.516 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.951 12.830 -7.029 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.017 12.049 -7.635 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.781 12.668 -6.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.604 13.784 -8.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.775 14.886 -7.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.036 14.287 -8.565 1.00 0.00 H new ATOM 236 N LEU A 17 -4.765 10.179 -5.404 1.00 0.00 N ATOM 237 CA LEU A 17 -3.315 10.281 -5.423 1.00 0.00 C ATOM 238 C LEU A 17 -2.708 8.891 -5.218 1.00 0.00 C ATOM 239 O LEU A 17 -1.540 8.668 -5.535 1.00 0.00 O ATOM 240 CB LEU A 17 -2.837 11.316 -4.403 1.00 0.00 C ATOM 241 CG LEU A 17 -2.447 12.685 -4.968 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.586 13.775 -3.906 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.043 12.648 -5.573 1.00 0.00 C ATOM 0 H LEU A 17 -5.138 9.520 -4.721 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.971 10.641 -6.393 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.626 11.461 -3.665 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.977 10.905 -3.874 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.138 12.932 -5.774 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.303 14.737 -4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.620 13.820 -3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.934 13.547 -3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.791 13.632 -5.967 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.323 12.369 -4.804 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.014 11.916 -6.380 1.00 0.00 H new ATOM 254 N VAL A 18 -3.528 7.995 -4.692 1.00 0.00 N ATOM 255 CA VAL A 18 -3.086 6.633 -4.441 1.00 0.00 C ATOM 256 C VAL A 18 -2.331 6.113 -5.666 1.00 0.00 C ATOM 257 O VAL A 18 -1.128 5.863 -5.599 1.00 0.00 O ATOM 258 CB VAL A 18 -4.281 5.757 -4.059 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.826 4.348 -3.675 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.093 6.398 -2.933 1.00 0.00 C ATOM 0 H VAL A 18 -4.496 8.184 -4.432 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.396 6.604 -3.597 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.929 5.674 -4.932 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.694 3.745 -3.408 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.312 3.889 -4.519 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.147 4.404 -2.824 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.936 5.755 -2.681 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.460 6.527 -2.055 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.463 7.370 -3.259 1.00 0.00 H new ATOM 270 N PHE A 19 -3.068 5.964 -6.757 1.00 0.00 N ATOM 271 CA PHE A 19 -2.484 5.479 -7.996 1.00 0.00 C ATOM 272 C PHE A 19 -1.165 6.196 -8.299 1.00 0.00 C ATOM 273 O PHE A 19 -0.378 5.733 -9.121 1.00 0.00 O ATOM 274 CB PHE A 19 -3.484 5.783 -9.112 1.00 0.00 C ATOM 275 CG PHE A 19 -3.477 7.242 -9.573 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.384 8.244 -8.657 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.567 7.538 -10.897 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.378 9.598 -9.085 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.562 8.892 -11.325 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.467 9.894 -10.410 1.00 0.00 C ATOM 0 H PHE A 19 -4.065 6.171 -6.809 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.276 4.412 -7.916 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.266 5.142 -9.966 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.486 5.526 -8.768 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.315 8.010 -7.605 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.642 6.743 -11.624 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.303 10.393 -8.358 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.634 9.126 -12.377 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.462 10.924 -10.735 1.00 0.00 H new ATOM 289 N PHE A 20 -0.968 7.314 -7.616 1.00 0.00 N ATOM 290 CA PHE A 20 0.241 8.100 -7.801 1.00 0.00 C ATOM 291 C PHE A 20 1.251 7.822 -6.687 1.00 0.00 C ATOM 292 O PHE A 20 2.286 7.200 -6.924 1.00 0.00 O ATOM 293 CB PHE A 20 -0.171 9.573 -7.745 1.00 0.00 C ATOM 294 CG PHE A 20 0.499 10.447 -8.807 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.766 10.171 -9.215 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.175 11.498 -9.345 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.388 10.981 -10.201 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.446 12.309 -10.333 1.00 0.00 C ATOM 299 CZ PHE A 20 1.714 12.034 -10.738 1.00 0.00 C ATOM 0 H PHE A 20 -1.624 7.694 -6.934 1.00 0.00 H new ATOM 0 HA PHE A 20 0.710 7.844 -8.751 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.253 9.642 -7.862 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.069 9.970 -6.758 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.300 9.335 -8.789 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.182 11.716 -9.022 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.395 10.762 -10.524 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.089 13.143 -10.762 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.187 12.652 -11.487 1.00 0.00 H new ATOM 308 N ALA A 21 0.916 8.296 -5.496 1.00 0.00 N ATOM 309 CA ALA A 21 1.782 8.105 -4.344 1.00 0.00 C ATOM 310 C ALA A 21 2.030 6.610 -4.138 1.00 0.00 C ATOM 311 O ALA A 21 3.027 6.220 -3.535 1.00 0.00 O ATOM 312 CB ALA A 21 1.152 8.767 -3.118 1.00 0.00 C ATOM 0 H ALA A 21 0.057 8.812 -5.303 1.00 0.00 H new ATOM 0 HA ALA A 21 2.750 8.578 -4.509 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.801 8.624 -2.254 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.026 9.833 -3.305 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.180 8.316 -2.920 1.00 0.00 H new ATOM 318 N GLU A 22 1.104 5.814 -4.653 1.00 0.00 N ATOM 319 CA GLU A 22 1.209 4.370 -4.533 1.00 0.00 C ATOM 320 C GLU A 22 2.189 3.821 -5.571 1.00 0.00 C ATOM 321 O GLU A 22 2.870 2.827 -5.324 1.00 0.00 O ATOM 322 CB GLU A 22 -0.163 3.706 -4.670 1.00 0.00 C ATOM 323 CG GLU A 22 -0.187 2.346 -3.972 1.00 0.00 C ATOM 324 CD GLU A 22 0.901 1.426 -4.529 1.00 0.00 C ATOM 325 OE1 GLU A 22 1.019 1.371 -5.771 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.592 0.797 -3.697 1.00 0.00 O ATOM 0 H GLU A 22 0.278 6.142 -5.154 1.00 0.00 H new ATOM 0 HA GLU A 22 1.592 4.135 -3.540 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.928 4.353 -4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.407 3.581 -5.725 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.041 2.480 -2.900 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.164 1.882 -4.105 1.00 0.00 H new ATOM 331 N ASP A 23 2.229 4.493 -6.713 1.00 0.00 N ATOM 332 CA ASP A 23 3.115 4.084 -7.790 1.00 0.00 C ATOM 333 C ASP A 23 4.550 4.487 -7.445 1.00 0.00 C ATOM 334 O ASP A 23 5.501 3.821 -7.854 1.00 0.00 O ATOM 335 CB ASP A 23 2.735 4.769 -9.105 1.00 0.00 C ATOM 336 CG ASP A 23 2.882 3.897 -10.354 1.00 0.00 C ATOM 337 OD1 ASP A 23 1.931 3.134 -10.629 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.943 4.012 -11.005 1.00 0.00 O ATOM 0 H ASP A 23 1.663 5.317 -6.915 1.00 0.00 H new ATOM 0 HA ASP A 23 3.028 3.004 -7.907 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.701 5.107 -9.036 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.354 5.658 -9.226 1.00 0.00 H new ATOM 342 N VAL A 24 4.662 5.574 -6.697 1.00 0.00 N ATOM 343 CA VAL A 24 5.965 6.075 -6.293 1.00 0.00 C ATOM 344 C VAL A 24 6.243 5.652 -4.849 1.00 0.00 C ATOM 345 O VAL A 24 7.158 4.869 -4.592 1.00 0.00 O ATOM 346 CB VAL A 24 6.031 7.590 -6.495 1.00 0.00 C ATOM 347 CG1 VAL A 24 6.983 7.949 -7.637 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.637 8.171 -6.740 1.00 0.00 C ATOM 0 H VAL A 24 3.871 6.123 -6.360 1.00 0.00 H new ATOM 0 HA VAL A 24 6.749 5.644 -6.916 1.00 0.00 H new ATOM 0 HB VAL A 24 6.423 8.034 -5.580 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.012 9.032 -7.760 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.983 7.583 -7.405 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.633 7.488 -8.561 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.712 9.249 -6.880 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.206 7.718 -7.633 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.999 7.960 -5.882 1.00 0.00 H new ATOM 358 N GLY A 25 5.439 6.188 -3.944 1.00 0.00 N ATOM 359 CA GLY A 25 5.586 5.875 -2.532 1.00 0.00 C ATOM 360 C GLY A 25 6.091 4.445 -2.336 1.00 0.00 C ATOM 361 O GLY A 25 6.866 4.178 -1.421 1.00 0.00 O ATOM 0 H GLY A 25 4.683 6.838 -4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.282 6.576 -2.071 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.628 5.998 -2.027 1.00 0.00 H new ATOM 365 N SER A 26 5.632 3.565 -3.212 1.00 0.00 N ATOM 366 CA SER A 26 6.028 2.168 -3.149 1.00 0.00 C ATOM 367 C SER A 26 7.312 1.950 -3.951 1.00 0.00 C ATOM 368 O SER A 26 8.410 2.187 -3.449 1.00 0.00 O ATOM 369 CB SER A 26 4.916 1.255 -3.669 1.00 0.00 C ATOM 370 OG SER A 26 3.840 1.142 -2.742 1.00 0.00 O ATOM 0 H SER A 26 4.989 3.792 -3.970 1.00 0.00 H new ATOM 0 HA SER A 26 6.212 1.913 -2.105 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.540 1.645 -4.615 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.325 0.265 -3.872 1.00 0.00 H new ATOM 0 HG SER A 26 3.063 0.747 -3.190 1.00 0.00 H new