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 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.503 X(o=-0.5,f=-0.31) USER MOD Single : A 14 HIS : no HD1:sc= -0.0444 X(o=-0.044,f=0) USER MOD Single : A 15 GLN :FLIP amide:sc= -3.85! C(o=-6.8!,f=-3.9!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -72:sc= 0.997 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -16.024 -0.629 -2.378 1.00 0.00 N ATOM 93 CA ASP A 7 -15.003 0.331 -2.766 1.00 0.00 C ATOM 94 C ASP A 7 -15.273 0.805 -4.196 1.00 0.00 C ATOM 95 O ASP A 7 -14.735 0.247 -5.151 1.00 0.00 O ATOM 96 CB ASP A 7 -13.611 -0.304 -2.733 1.00 0.00 C ATOM 97 CG ASP A 7 -13.590 -1.800 -2.417 1.00 0.00 C ATOM 98 OD1 ASP A 7 -14.497 -2.499 -2.916 1.00 0.00 O ATOM 99 OD2 ASP A 7 -12.666 -2.211 -1.681 1.00 0.00 O ATOM 0 HA ASP A 7 -15.037 1.164 -2.063 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.133 -0.146 -3.700 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.008 0.217 -1.990 1.00 0.00 H new ATOM 103 N SER A 8 -16.106 1.830 -4.299 1.00 0.00 N ATOM 104 CA SER A 8 -16.454 2.385 -5.595 1.00 0.00 C ATOM 105 C SER A 8 -16.735 3.883 -5.463 1.00 0.00 C ATOM 106 O SER A 8 -16.196 4.688 -6.220 1.00 0.00 O ATOM 107 CB SER A 8 -17.666 1.668 -6.194 1.00 0.00 C ATOM 108 OG SER A 8 -17.611 1.624 -7.618 1.00 0.00 O ATOM 0 H SER A 8 -16.550 2.291 -3.505 1.00 0.00 H new ATOM 0 HA SER A 8 -15.610 2.238 -6.269 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.717 0.652 -5.802 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.578 2.176 -5.882 1.00 0.00 H new ATOM 0 HG SER A 8 -18.401 1.157 -7.962 1.00 0.00 H new ATOM 113 N GLY A 9 -17.581 4.212 -4.497 1.00 0.00 N ATOM 114 CA GLY A 9 -17.941 5.599 -4.257 1.00 0.00 C ATOM 115 C GLY A 9 -16.863 6.310 -3.436 1.00 0.00 C ATOM 116 O GLY A 9 -17.155 7.264 -2.716 1.00 0.00 O ATOM 0 H GLY A 9 -18.027 3.541 -3.871 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.077 6.113 -5.208 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.894 5.645 -3.730 1.00 0.00 H new ATOM 120 N TYR A 10 -15.641 5.819 -3.572 1.00 0.00 N ATOM 121 CA TYR A 10 -14.518 6.396 -2.851 1.00 0.00 C ATOM 122 C TYR A 10 -13.203 5.729 -3.259 1.00 0.00 C ATOM 123 O TYR A 10 -12.148 6.363 -3.236 1.00 0.00 O ATOM 124 CB TYR A 10 -14.780 6.116 -1.369 1.00 0.00 C ATOM 125 CG TYR A 10 -15.921 5.129 -1.115 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.832 3.836 -1.587 1.00 0.00 C ATOM 127 CD2 TYR A 10 -17.038 5.533 -0.413 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.907 2.907 -1.346 1.00 0.00 C ATOM 129 CE2 TYR A 10 -18.112 4.605 -0.173 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.993 3.337 -0.652 1.00 0.00 C ATOM 131 OH TYR A 10 -19.007 2.460 -0.425 1.00 0.00 O ATOM 0 H TYR A 10 -15.403 5.028 -4.170 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.430 7.461 -3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.868 5.726 -0.917 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.008 7.056 -0.867 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.958 3.520 -2.137 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -17.107 6.546 -0.044 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.851 1.891 -1.709 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.992 4.908 0.375 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.717 2.905 0.084 1.00 0.00 H new ATOM 140 N GLU A 11 -13.308 4.460 -3.624 1.00 0.00 N ATOM 141 CA GLU A 11 -12.141 3.700 -4.037 1.00 0.00 C ATOM 142 C GLU A 11 -11.435 4.403 -5.197 1.00 0.00 C ATOM 143 O GLU A 11 -10.384 5.014 -5.012 1.00 0.00 O ATOM 144 CB GLU A 11 -12.524 2.268 -4.413 1.00 0.00 C ATOM 145 CG GLU A 11 -11.282 1.384 -4.542 1.00 0.00 C ATOM 146 CD GLU A 11 -11.377 0.481 -5.773 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.522 0.213 -6.194 1.00 0.00 O ATOM 148 OE2 GLU A 11 -10.300 0.080 -6.265 1.00 0.00 O ATOM 0 H GLU A 11 -14.184 3.939 -3.642 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.450 3.646 -3.196 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.191 1.856 -3.656 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.073 2.270 -5.355 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.392 2.009 -4.613 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.171 0.773 -3.646 1.00 0.00 H new ATOM 153 N VAL A 12 -12.040 4.291 -6.372 1.00 0.00 N ATOM 154 CA VAL A 12 -11.482 4.907 -7.562 1.00 0.00 C ATOM 155 C VAL A 12 -11.144 6.369 -7.266 1.00 0.00 C ATOM 156 O VAL A 12 -10.296 6.961 -7.929 1.00 0.00 O ATOM 157 CB VAL A 12 -12.449 4.744 -8.737 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.705 5.594 -8.536 1.00 0.00 C ATOM 159 CG2 VAL A 12 -11.763 5.083 -10.062 1.00 0.00 C ATOM 0 H VAL A 12 -12.911 3.782 -6.524 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.554 4.411 -7.848 1.00 0.00 H new ATOM 0 HB VAL A 12 -12.756 3.699 -8.776 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.375 5.460 -9.385 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.211 5.284 -7.622 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.425 6.644 -8.458 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.472 4.959 -10.881 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.414 6.115 -10.037 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.914 4.416 -10.213 1.00 0.00 H new ATOM 169 N HIS A 13 -11.827 6.909 -6.266 1.00 0.00 N ATOM 170 CA HIS A 13 -11.608 8.290 -5.872 1.00 0.00 C ATOM 171 C HIS A 13 -10.331 8.391 -5.035 1.00 0.00 C ATOM 172 O HIS A 13 -9.316 8.900 -5.507 1.00 0.00 O ATOM 173 CB HIS A 13 -12.835 8.848 -5.148 1.00 0.00 C ATOM 174 CG HIS A 13 -13.680 9.772 -5.994 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.981 10.109 -5.665 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.395 10.423 -7.158 1.00 0.00 C ATOM 177 CE1 HIS A 13 -15.449 10.928 -6.596 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.465 11.121 -7.521 1.00 0.00 N ATOM 0 H HIS A 13 -12.531 6.415 -5.718 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.468 8.906 -6.760 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.453 8.017 -4.808 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.506 9.385 -4.259 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.458 10.378 -7.694 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.436 11.366 -6.618 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.539 11.705 -8.354 1.00 0.00 H new ATOM 186 N HIS A 14 -10.423 7.897 -3.810 1.00 0.00 N ATOM 187 CA HIS A 14 -9.289 7.925 -2.903 1.00 0.00 C ATOM 188 C HIS A 14 -7.990 7.819 -3.704 1.00 0.00 C ATOM 189 O HIS A 14 -7.081 8.629 -3.532 1.00 0.00 O ATOM 190 CB HIS A 14 -9.418 6.837 -1.837 1.00 0.00 C ATOM 191 CG HIS A 14 -8.730 7.167 -0.534 1.00 0.00 C ATOM 192 ND1 HIS A 14 -9.056 6.556 0.663 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.730 8.052 -0.254 1.00 0.00 C ATOM 194 CE1 HIS A 14 -8.282 7.057 1.614 1.00 0.00 C ATOM 195 NE2 HIS A 14 -7.461 7.985 1.043 1.00 0.00 N ATOM 0 H HIS A 14 -11.267 7.474 -3.424 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.270 8.875 -2.368 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.475 6.658 -1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.004 5.908 -2.229 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.240 8.698 -0.968 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.298 6.780 2.658 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.756 8.536 1.533 1.00 0.00 H new ATOM 203 N GLN A 15 -7.944 6.812 -4.566 1.00 0.00 N ATOM 204 CA GLN A 15 -6.772 6.589 -5.395 1.00 0.00 C ATOM 205 C GLN A 15 -6.351 7.890 -6.079 1.00 0.00 C ATOM 206 O GLN A 15 -5.206 8.027 -6.510 1.00 0.00 O ATOM 207 CB GLN A 15 -7.030 5.487 -6.424 1.00 0.00 C ATOM 208 CG GLN A 15 -7.962 5.979 -7.532 1.00 0.00 C ATOM 209 CD GLN A 15 -7.280 5.892 -8.900 1.00 0.00 C ATOM 210 OE1 GLN A 15 -6.226 6.694 -9.031 1.00 0.00 O flip ATOM 211 NE2 GLN A 15 -7.684 5.148 -9.778 1.00 0.00 N flip ATOM 0 H GLN A 15 -8.700 6.142 -4.707 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.955 6.258 -4.754 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.085 5.161 -6.857 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.471 4.620 -5.931 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.874 5.382 -7.537 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.257 7.009 -7.333 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.499 4.558 -9.612 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.206 5.116 -10.679 1.00 0.00 H new ATOM 218 N LYS A 16 -7.298 8.813 -6.160 1.00 0.00 N ATOM 219 CA LYS A 16 -7.038 10.099 -6.784 1.00 0.00 C ATOM 220 C LYS A 16 -5.539 10.401 -6.718 1.00 0.00 C ATOM 221 O LYS A 16 -4.917 10.692 -7.738 1.00 0.00 O ATOM 222 CB LYS A 16 -7.913 11.186 -6.155 1.00 0.00 C ATOM 223 CG LYS A 16 -7.787 12.504 -6.924 1.00 0.00 C ATOM 224 CD LYS A 16 -8.452 12.403 -8.297 1.00 0.00 C ATOM 225 CE LYS A 16 -9.927 12.802 -8.224 1.00 0.00 C ATOM 226 NZ LYS A 16 -10.365 13.407 -9.501 1.00 0.00 N ATOM 0 H LYS A 16 -8.247 8.696 -5.804 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.311 10.072 -7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.954 10.862 -6.149 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.621 11.337 -5.116 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.248 13.309 -6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.734 12.760 -7.044 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.932 13.048 -9.005 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.366 11.383 -8.672 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.536 11.926 -8.002 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.078 13.510 -7.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.368 13.672 -9.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.796 14.255 -9.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.239 12.720 -10.272 1.00 0.00 H new ATOM 236 N LEU A 17 -5.005 10.321 -5.509 1.00 0.00 N ATOM 237 CA LEU A 17 -3.592 10.582 -5.298 1.00 0.00 C ATOM 238 C LEU A 17 -2.885 9.275 -4.928 1.00 0.00 C ATOM 239 O LEU A 17 -1.917 8.883 -5.577 1.00 0.00 O ATOM 240 CB LEU A 17 -3.400 11.696 -4.268 1.00 0.00 C ATOM 241 CG LEU A 17 -2.263 12.680 -4.547 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.641 14.095 -4.103 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.958 12.207 -3.904 1.00 0.00 C ATOM 0 H LEU A 17 -5.525 10.079 -4.666 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.132 10.946 -6.217 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.331 12.259 -4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.226 11.237 -3.295 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.097 12.714 -5.624 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.815 14.775 -4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.527 14.422 -4.646 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.850 14.097 -3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.166 12.925 -4.118 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.092 12.126 -2.825 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.684 11.233 -4.310 1.00 0.00 H new ATOM 254 N VAL A 18 -3.399 8.637 -3.886 1.00 0.00 N ATOM 255 CA VAL A 18 -2.829 7.382 -3.423 1.00 0.00 C ATOM 256 C VAL A 18 -2.147 6.673 -4.593 1.00 0.00 C ATOM 257 O VAL A 18 -1.025 6.188 -4.460 1.00 0.00 O ATOM 258 CB VAL A 18 -3.914 6.532 -2.757 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.529 6.180 -1.318 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.271 7.235 -2.806 1.00 0.00 C ATOM 0 H VAL A 18 -4.203 8.965 -3.350 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.066 7.564 -2.667 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.000 5.601 -3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.317 5.576 -0.868 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.596 5.617 -1.318 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.400 7.096 -0.741 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.023 6.609 -2.326 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.206 8.189 -2.283 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.553 7.409 -3.844 1.00 0.00 H new ATOM 270 N PHE A 19 -2.853 6.635 -5.714 1.00 0.00 N ATOM 271 CA PHE A 19 -2.329 5.993 -6.908 1.00 0.00 C ATOM 272 C PHE A 19 -0.963 6.569 -7.284 1.00 0.00 C ATOM 273 O PHE A 19 0.025 5.839 -7.353 1.00 0.00 O ATOM 274 CB PHE A 19 -3.318 6.277 -8.039 1.00 0.00 C ATOM 275 CG PHE A 19 -3.450 5.137 -9.050 1.00 0.00 C ATOM 276 CD1 PHE A 19 -2.411 4.837 -9.877 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.605 4.423 -9.126 1.00 0.00 C ATOM 278 CE1 PHE A 19 -2.533 3.781 -10.817 1.00 0.00 C ATOM 279 CE2 PHE A 19 -4.726 3.364 -10.064 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.687 3.066 -10.890 1.00 0.00 C ATOM 0 H PHE A 19 -3.784 7.039 -5.821 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.207 4.924 -6.733 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.298 6.482 -7.608 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.005 7.180 -8.563 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.493 5.403 -9.818 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.431 4.662 -8.472 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.709 3.545 -11.474 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.642 2.795 -10.122 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.779 2.261 -11.604 1.00 0.00 H new ATOM 289 N PHE A 20 -0.951 7.873 -7.519 1.00 0.00 N ATOM 290 CA PHE A 20 0.279 8.556 -7.886 1.00 0.00 C ATOM 291 C PHE A 20 1.446 8.095 -7.010 1.00 0.00 C ATOM 292 O PHE A 20 2.558 7.910 -7.498 1.00 0.00 O ATOM 293 CB PHE A 20 0.045 10.050 -7.662 1.00 0.00 C ATOM 294 CG PHE A 20 0.695 10.947 -8.716 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.878 10.587 -9.281 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.088 12.106 -9.089 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.481 11.420 -10.261 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.692 12.939 -10.070 1.00 0.00 C ATOM 299 CZ PHE A 20 1.875 12.578 -10.634 1.00 0.00 C ATOM 0 H PHE A 20 -1.773 8.475 -7.463 1.00 0.00 H new ATOM 0 HA PHE A 20 0.531 8.336 -8.923 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.028 10.241 -7.649 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.429 10.324 -6.680 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.360 9.667 -8.985 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.852 12.393 -8.640 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.421 11.133 -10.710 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.211 13.859 -10.367 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.334 13.212 -11.379 1.00 0.00 H new ATOM 308 N ALA A 21 1.150 7.924 -5.730 1.00 0.00 N ATOM 309 CA ALA A 21 2.160 7.489 -4.780 1.00 0.00 C ATOM 310 C ALA A 21 2.234 5.961 -4.783 1.00 0.00 C ATOM 311 O ALA A 21 3.286 5.386 -4.510 1.00 0.00 O ATOM 312 CB ALA A 21 1.836 8.054 -3.395 1.00 0.00 C ATOM 0 H ALA A 21 0.225 8.079 -5.328 1.00 0.00 H new ATOM 0 HA ALA A 21 3.142 7.867 -5.065 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.594 7.728 -2.683 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.825 9.143 -3.440 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.858 7.694 -3.075 1.00 0.00 H new ATOM 318 N GLU A 22 1.101 5.347 -5.095 1.00 0.00 N ATOM 319 CA GLU A 22 1.022 3.897 -5.137 1.00 0.00 C ATOM 320 C GLU A 22 1.663 3.368 -6.423 1.00 0.00 C ATOM 321 O GLU A 22 1.868 2.165 -6.569 1.00 0.00 O ATOM 322 CB GLU A 22 -0.426 3.422 -5.010 1.00 0.00 C ATOM 323 CG GLU A 22 -0.649 2.694 -3.684 1.00 0.00 C ATOM 324 CD GLU A 22 -0.517 3.658 -2.501 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.309 4.588 -2.618 1.00 0.00 O ATOM 326 OE2 GLU A 22 -1.244 3.440 -1.509 1.00 0.00 O ATOM 0 H GLU A 22 0.230 5.828 -5.321 1.00 0.00 H new ATOM 0 HA GLU A 22 1.575 3.498 -4.287 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.100 4.276 -5.078 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.669 2.757 -5.839 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.639 2.238 -3.677 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.075 1.886 -3.582 1.00 0.00 H new ATOM 331 N ASP A 23 1.960 4.295 -7.323 1.00 0.00 N ATOM 332 CA ASP A 23 2.573 3.937 -8.591 1.00 0.00 C ATOM 333 C ASP A 23 4.069 4.249 -8.535 1.00 0.00 C ATOM 334 O ASP A 23 4.893 3.429 -8.938 1.00 0.00 O ATOM 335 CB ASP A 23 1.964 4.741 -9.742 1.00 0.00 C ATOM 336 CG ASP A 23 1.733 3.951 -11.031 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.561 3.056 -11.305 1.00 0.00 O ATOM 338 OD2 ASP A 23 0.733 4.260 -11.715 1.00 0.00 O ATOM 0 H ASP A 23 1.787 5.293 -7.199 1.00 0.00 H new ATOM 0 HA ASP A 23 2.400 2.874 -8.762 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.011 5.155 -9.412 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.619 5.584 -9.963 1.00 0.00 H new ATOM 342 N VAL A 24 4.375 5.435 -8.034 1.00 0.00 N ATOM 343 CA VAL A 24 5.760 5.866 -7.921 1.00 0.00 C ATOM 344 C VAL A 24 6.533 4.859 -7.067 1.00 0.00 C ATOM 345 O VAL A 24 6.683 5.050 -5.862 1.00 0.00 O ATOM 346 CB VAL A 24 5.821 7.292 -7.368 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.289 7.347 -5.934 1.00 0.00 C ATOM 348 CG2 VAL A 24 7.243 7.850 -7.448 1.00 0.00 C ATOM 0 H VAL A 24 3.689 6.112 -7.701 1.00 0.00 H new ATOM 0 HA VAL A 24 6.234 5.893 -8.902 1.00 0.00 H new ATOM 0 HB VAL A 24 5.180 7.920 -7.987 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.343 8.371 -5.565 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.253 7.010 -5.917 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.892 6.699 -5.297 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.259 8.864 -7.049 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.914 7.220 -6.865 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.570 7.864 -8.488 1.00 0.00 H new ATOM 358 N GLY A 25 7.004 3.811 -7.726 1.00 0.00 N ATOM 359 CA GLY A 25 7.759 2.775 -7.042 1.00 0.00 C ATOM 360 C GLY A 25 7.267 2.596 -5.604 1.00 0.00 C ATOM 361 O GLY A 25 8.052 2.293 -4.708 1.00 0.00 O ATOM 0 H GLY A 25 6.878 3.657 -8.726 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.663 1.833 -7.583 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.818 3.034 -7.038 1.00 0.00 H new ATOM 365 N SER A 26 5.967 2.790 -5.429 1.00 0.00 N ATOM 366 CA SER A 26 5.361 2.654 -4.116 1.00 0.00 C ATOM 367 C SER A 26 6.028 3.613 -3.130 1.00 0.00 C ATOM 368 O SER A 26 6.567 3.184 -2.109 1.00 0.00 O ATOM 369 CB SER A 26 5.463 1.215 -3.609 1.00 0.00 C ATOM 370 OG SER A 26 5.391 1.143 -2.188 1.00 0.00 O ATOM 0 H SER A 26 5.318 3.040 -6.175 1.00 0.00 H new ATOM 0 HA SER A 26 4.304 2.907 -4.199 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.660 0.620 -4.043 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.402 0.777 -3.947 1.00 0.00 H new ATOM 0 HG SER A 26 6.223 1.486 -1.800 1.00 0.00 H new