USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=5 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= -0.517 X(o=-0.52,f=-0.28) USER MOD Single : A 14 HIS : no HD1:sc= -0.375 X(o=-0.37,f=-0.19) USER MOD Single : A 15 GLN :FLIP amide:sc= -5.31! C(o=-5.9!,f=-5.3!) USER MOD Single : A 16 LYS NZ :NH3+ -119:sc= -1.94! (180deg=-4.23!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.424 4.381 -1.775 1.00 0.00 N ATOM 93 CA ASP A 7 -18.166 4.315 -2.497 1.00 0.00 C ATOM 94 C ASP A 7 -18.185 5.325 -3.646 1.00 0.00 C ATOM 95 O ASP A 7 -18.420 4.957 -4.797 1.00 0.00 O ATOM 96 CB ASP A 7 -17.947 2.923 -3.097 1.00 0.00 C ATOM 97 CG ASP A 7 -18.902 2.551 -4.233 1.00 0.00 C ATOM 98 OD1 ASP A 7 -20.126 2.655 -4.001 1.00 0.00 O ATOM 99 OD2 ASP A 7 -18.386 2.171 -5.305 1.00 0.00 O ATOM 0 HA ASP A 7 -17.364 4.537 -1.793 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -16.924 2.860 -3.468 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -18.044 2.182 -2.303 1.00 0.00 H new ATOM 103 N SER A 8 -17.937 6.578 -3.293 1.00 0.00 N ATOM 104 CA SER A 8 -17.926 7.644 -4.280 1.00 0.00 C ATOM 105 C SER A 8 -17.049 8.799 -3.792 1.00 0.00 C ATOM 106 O SER A 8 -16.204 9.299 -4.534 1.00 0.00 O ATOM 107 CB SER A 8 -19.342 8.141 -4.573 1.00 0.00 C ATOM 108 OG SER A 8 -19.442 8.749 -5.857 1.00 0.00 O ATOM 0 H SER A 8 -17.742 6.878 -2.338 1.00 0.00 H new ATOM 0 HA SER A 8 -17.512 7.246 -5.207 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.039 7.305 -4.513 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.639 8.859 -3.808 1.00 0.00 H new ATOM 0 HG SER A 8 -20.362 9.051 -6.005 1.00 0.00 H new ATOM 113 N GLY A 9 -17.278 9.188 -2.547 1.00 0.00 N ATOM 114 CA GLY A 9 -16.519 10.275 -1.950 1.00 0.00 C ATOM 115 C GLY A 9 -15.168 9.780 -1.432 1.00 0.00 C ATOM 116 O GLY A 9 -14.596 10.369 -0.516 1.00 0.00 O ATOM 0 H GLY A 9 -17.978 8.770 -1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.363 11.063 -2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.088 10.714 -1.130 1.00 0.00 H new ATOM 120 N TYR A 10 -14.696 8.703 -2.042 1.00 0.00 N ATOM 121 CA TYR A 10 -13.421 8.123 -1.655 1.00 0.00 C ATOM 122 C TYR A 10 -13.018 6.998 -2.610 1.00 0.00 C ATOM 123 O TYR A 10 -11.831 6.767 -2.838 1.00 0.00 O ATOM 124 CB TYR A 10 -13.633 7.538 -0.257 1.00 0.00 C ATOM 125 CG TYR A 10 -15.098 7.474 0.176 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.998 6.717 -0.546 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.520 8.174 1.288 1.00 0.00 C ATOM 128 CE1 TYR A 10 -17.379 6.657 -0.138 1.00 0.00 C ATOM 129 CE2 TYR A 10 -16.900 8.115 1.696 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.761 7.358 0.963 1.00 0.00 C ATOM 131 OH TYR A 10 -19.064 7.301 1.348 1.00 0.00 O ATOM 0 H TYR A 10 -15.173 8.217 -2.801 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.633 8.876 -1.679 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.212 6.533 -0.227 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.078 8.137 0.464 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.668 6.170 -1.416 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.815 8.766 1.853 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -18.094 6.069 -0.694 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -17.243 8.659 2.564 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.192 7.849 2.150 1.00 0.00 H new ATOM 140 N GLU A 11 -14.029 6.327 -3.143 1.00 0.00 N ATOM 141 CA GLU A 11 -13.795 5.232 -4.068 1.00 0.00 C ATOM 142 C GLU A 11 -12.878 5.684 -5.206 1.00 0.00 C ATOM 143 O GLU A 11 -11.700 5.337 -5.236 1.00 0.00 O ATOM 144 CB GLU A 11 -15.115 4.681 -4.612 1.00 0.00 C ATOM 145 CG GLU A 11 -14.894 3.362 -5.355 1.00 0.00 C ATOM 146 CD GLU A 11 -15.821 3.255 -6.568 1.00 0.00 C ATOM 147 OE1 GLU A 11 -16.889 3.903 -6.526 1.00 0.00 O ATOM 148 OE2 GLU A 11 -15.439 2.527 -7.511 1.00 0.00 O ATOM 0 H GLU A 11 -15.012 6.521 -2.952 1.00 0.00 H new ATOM 0 HA GLU A 11 -13.299 4.426 -3.527 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -15.815 4.527 -3.791 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.568 5.410 -5.284 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -13.856 3.292 -5.679 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -15.074 2.525 -4.680 1.00 0.00 H new ATOM 153 N VAL A 12 -13.456 6.455 -6.117 1.00 0.00 N ATOM 154 CA VAL A 12 -12.706 6.959 -7.255 1.00 0.00 C ATOM 155 C VAL A 12 -11.378 7.539 -6.768 1.00 0.00 C ATOM 156 O VAL A 12 -10.370 7.463 -7.469 1.00 0.00 O ATOM 157 CB VAL A 12 -13.553 7.972 -8.031 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.460 9.362 -7.399 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.145 8.011 -9.505 1.00 0.00 C ATOM 0 H VAL A 12 -14.434 6.742 -6.090 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.472 6.151 -7.948 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.593 7.650 -7.979 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.070 10.062 -7.969 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.821 9.319 -6.371 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.422 9.696 -7.406 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.761 8.738 -10.034 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.096 8.298 -9.585 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.286 7.025 -9.948 1.00 0.00 H new ATOM 169 N HIS A 13 -11.419 8.107 -5.571 1.00 0.00 N ATOM 170 CA HIS A 13 -10.230 8.699 -4.983 1.00 0.00 C ATOM 171 C HIS A 13 -9.252 7.594 -4.577 1.00 0.00 C ATOM 172 O HIS A 13 -8.096 7.600 -4.996 1.00 0.00 O ATOM 173 CB HIS A 13 -10.601 9.619 -3.818 1.00 0.00 C ATOM 174 CG HIS A 13 -10.525 11.090 -4.148 1.00 0.00 C ATOM 175 ND1 HIS A 13 -10.900 12.078 -3.255 1.00 0.00 N ATOM 176 CD2 HIS A 13 -10.116 11.729 -5.281 1.00 0.00 C ATOM 177 CE1 HIS A 13 -10.719 13.256 -3.836 1.00 0.00 C ATOM 178 NE2 HIS A 13 -10.234 13.037 -5.092 1.00 0.00 N ATOM 0 H HIS A 13 -12.257 8.169 -4.993 1.00 0.00 H new ATOM 0 HA HIS A 13 -9.729 9.326 -5.721 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.613 9.383 -3.490 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -9.937 9.411 -2.979 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.757 11.251 -6.180 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.920 14.220 -3.393 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.001 13.759 -5.773 1.00 0.00 H new ATOM 186 N HIS A 14 -9.753 6.672 -3.768 1.00 0.00 N ATOM 187 CA HIS A 14 -8.940 5.563 -3.302 1.00 0.00 C ATOM 188 C HIS A 14 -8.090 5.028 -4.457 1.00 0.00 C ATOM 189 O HIS A 14 -6.934 4.658 -4.263 1.00 0.00 O ATOM 190 CB HIS A 14 -9.810 4.483 -2.657 1.00 0.00 C ATOM 191 CG HIS A 14 -9.213 3.875 -1.410 1.00 0.00 C ATOM 192 ND1 HIS A 14 -9.875 2.931 -0.646 1.00 0.00 N ATOM 193 CD2 HIS A 14 -8.009 4.086 -0.806 1.00 0.00 C ATOM 194 CE1 HIS A 14 -9.096 2.597 0.373 1.00 0.00 C ATOM 195 NE2 HIS A 14 -7.940 3.315 0.272 1.00 0.00 N ATOM 0 H HIS A 14 -10.713 6.671 -3.423 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.259 5.910 -2.525 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.781 4.913 -2.410 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.988 3.692 -3.385 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.242 4.765 -1.147 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -9.334 1.882 1.147 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.153 3.267 0.919 1.00 0.00 H new ATOM 203 N GLN A 15 -8.696 5.005 -5.635 1.00 0.00 N ATOM 204 CA GLN A 15 -8.011 4.522 -6.821 1.00 0.00 C ATOM 205 C GLN A 15 -7.312 5.679 -7.537 1.00 0.00 C ATOM 206 O GLN A 15 -6.649 5.475 -8.553 1.00 0.00 O ATOM 207 CB GLN A 15 -8.981 3.802 -7.760 1.00 0.00 C ATOM 208 CG GLN A 15 -8.406 2.461 -8.217 1.00 0.00 C ATOM 209 CD GLN A 15 -7.006 2.636 -8.808 1.00 0.00 C ATOM 210 OE1 GLN A 15 -6.948 3.506 -9.812 1.00 0.00 O flip ATOM 211 NE2 GLN A 15 -6.042 2.023 -8.378 1.00 0.00 N flip ATOM 0 H GLN A 15 -9.655 5.314 -5.793 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.254 3.801 -6.512 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.932 3.640 -7.252 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.186 4.429 -8.628 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.365 1.773 -7.373 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.065 2.014 -8.961 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.157 1.369 -7.604 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.121 2.165 -8.793 1.00 0.00 H new ATOM 218 N LYS A 16 -7.484 6.870 -6.980 1.00 0.00 N ATOM 219 CA LYS A 16 -6.877 8.058 -7.553 1.00 0.00 C ATOM 220 C LYS A 16 -5.598 8.395 -6.784 1.00 0.00 C ATOM 221 O LYS A 16 -4.545 8.603 -7.383 1.00 0.00 O ATOM 222 CB LYS A 16 -7.888 9.206 -7.598 1.00 0.00 C ATOM 223 CG LYS A 16 -7.979 9.802 -9.003 1.00 0.00 C ATOM 224 CD LYS A 16 -8.463 8.756 -10.011 1.00 0.00 C ATOM 225 CE LYS A 16 -9.960 8.484 -9.841 1.00 0.00 C ATOM 226 NZ LYS A 16 -10.700 8.881 -11.059 1.00 0.00 N ATOM 0 H LYS A 16 -8.035 7.036 -6.138 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.588 7.876 -8.588 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.868 8.844 -7.289 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.596 9.981 -6.889 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.662 10.651 -8.998 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.002 10.180 -9.306 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.266 9.104 -11.025 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.904 7.830 -9.877 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.123 7.425 -9.638 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.341 9.035 -8.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.387 9.624 -10.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.032 9.242 -11.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.202 8.056 -11.445 1.00 0.00 H new ATOM 236 N LEU A 17 -5.731 8.437 -5.465 1.00 0.00 N ATOM 237 CA LEU A 17 -4.600 8.744 -4.609 1.00 0.00 C ATOM 238 C LEU A 17 -3.576 7.611 -4.698 1.00 0.00 C ATOM 239 O LEU A 17 -2.446 7.754 -4.235 1.00 0.00 O ATOM 240 CB LEU A 17 -5.072 9.035 -3.182 1.00 0.00 C ATOM 241 CG LEU A 17 -4.803 10.449 -2.662 1.00 0.00 C ATOM 242 CD1 LEU A 17 -5.409 10.646 -1.272 1.00 0.00 C ATOM 243 CD2 LEU A 17 -3.306 10.766 -2.686 1.00 0.00 C ATOM 0 H LEU A 17 -6.606 8.263 -4.970 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.102 9.652 -4.948 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.145 8.848 -3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.592 8.324 -2.509 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.293 11.158 -3.330 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.203 11.659 -0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.487 10.490 -1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.969 9.929 -0.578 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.142 11.776 -2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.773 10.054 -2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.935 10.693 -3.708 1.00 0.00 H new ATOM 254 N VAL A 18 -4.008 6.511 -5.298 1.00 0.00 N ATOM 255 CA VAL A 18 -3.143 5.354 -5.453 1.00 0.00 C ATOM 256 C VAL A 18 -1.965 5.723 -6.358 1.00 0.00 C ATOM 257 O VAL A 18 -0.855 5.949 -5.878 1.00 0.00 O ATOM 258 CB VAL A 18 -3.949 4.164 -5.977 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.288 3.192 -4.845 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.216 4.633 -6.695 1.00 0.00 C ATOM 0 H VAL A 18 -4.946 6.397 -5.682 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.732 5.052 -4.490 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.331 3.633 -6.701 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.861 2.355 -5.244 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.367 2.820 -4.397 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.878 3.708 -4.087 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.770 3.767 -7.058 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.839 5.198 -6.002 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.943 5.268 -7.538 1.00 0.00 H new ATOM 270 N PHE A 19 -2.246 5.770 -7.652 1.00 0.00 N ATOM 271 CA PHE A 19 -1.223 6.106 -8.629 1.00 0.00 C ATOM 272 C PHE A 19 -0.351 7.261 -8.133 1.00 0.00 C ATOM 273 O PHE A 19 0.806 7.385 -8.532 1.00 0.00 O ATOM 274 CB PHE A 19 -1.949 6.542 -9.902 1.00 0.00 C ATOM 275 CG PHE A 19 -2.182 5.409 -10.905 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.247 4.577 -10.754 1.00 0.00 C ATOM 277 CD2 PHE A 19 -1.324 5.234 -11.946 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.464 3.525 -11.683 1.00 0.00 C ATOM 279 CE2 PHE A 19 -1.541 4.183 -12.875 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.605 3.350 -12.724 1.00 0.00 C ATOM 0 H PHE A 19 -3.167 5.581 -8.047 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.576 5.246 -8.803 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.911 6.975 -9.629 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.371 7.329 -10.386 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.928 4.716 -9.927 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.478 5.895 -12.066 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.310 2.864 -11.563 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.861 4.045 -13.702 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.768 2.549 -13.430 1.00 0.00 H new ATOM 289 N PHE A 20 -0.938 8.076 -7.269 1.00 0.00 N ATOM 290 CA PHE A 20 -0.229 9.216 -6.715 1.00 0.00 C ATOM 291 C PHE A 20 0.862 8.763 -5.742 1.00 0.00 C ATOM 292 O PHE A 20 2.049 8.963 -5.996 1.00 0.00 O ATOM 293 CB PHE A 20 -1.257 10.056 -5.954 1.00 0.00 C ATOM 294 CG PHE A 20 -0.935 11.552 -5.919 1.00 0.00 C ATOM 295 CD1 PHE A 20 0.337 11.979 -6.135 1.00 0.00 C ATOM 296 CD2 PHE A 20 -1.922 12.454 -5.673 1.00 0.00 C ATOM 297 CE1 PHE A 20 0.636 13.367 -6.102 1.00 0.00 C ATOM 298 CE2 PHE A 20 -1.623 13.842 -5.641 1.00 0.00 C ATOM 299 CZ PHE A 20 -0.350 14.269 -5.856 1.00 0.00 C ATOM 0 H PHE A 20 -1.897 7.969 -6.939 1.00 0.00 H new ATOM 0 HA PHE A 20 0.247 9.782 -7.515 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.236 9.916 -6.412 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.328 9.686 -4.931 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.121 11.263 -6.332 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.933 12.115 -5.502 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.647 13.706 -6.272 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.407 14.559 -5.446 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.123 15.325 -5.831 1.00 0.00 H new ATOM 308 N ALA A 21 0.420 8.161 -4.647 1.00 0.00 N ATOM 309 CA ALA A 21 1.343 7.678 -3.635 1.00 0.00 C ATOM 310 C ALA A 21 2.102 6.466 -4.179 1.00 0.00 C ATOM 311 O ALA A 21 3.276 6.272 -3.868 1.00 0.00 O ATOM 312 CB ALA A 21 0.573 7.356 -2.353 1.00 0.00 C ATOM 0 H ALA A 21 -0.565 7.997 -4.439 1.00 0.00 H new ATOM 0 HA ALA A 21 2.078 8.444 -3.390 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.266 6.994 -1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.076 8.256 -1.991 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.173 6.588 -2.560 1.00 0.00 H new ATOM 318 N GLU A 22 1.399 5.681 -4.981 1.00 0.00 N ATOM 319 CA GLU A 22 1.989 4.492 -5.572 1.00 0.00 C ATOM 320 C GLU A 22 3.234 4.864 -6.381 1.00 0.00 C ATOM 321 O GLU A 22 4.127 4.039 -6.570 1.00 0.00 O ATOM 322 CB GLU A 22 0.974 3.746 -6.439 1.00 0.00 C ATOM 323 CG GLU A 22 1.183 2.233 -6.351 1.00 0.00 C ATOM 324 CD GLU A 22 1.220 1.769 -4.893 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.119 1.604 -4.323 1.00 0.00 O ATOM 326 OE2 GLU A 22 2.346 1.588 -4.383 1.00 0.00 O ATOM 0 H GLU A 22 0.425 5.845 -5.236 1.00 0.00 H new ATOM 0 HA GLU A 22 2.289 3.821 -4.767 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.037 3.996 -6.118 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.068 4.070 -7.475 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.380 1.720 -6.880 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.115 1.961 -6.847 1.00 0.00 H new ATOM 331 N ASP A 23 3.253 6.108 -6.838 1.00 0.00 N ATOM 332 CA ASP A 23 4.372 6.600 -7.622 1.00 0.00 C ATOM 333 C ASP A 23 5.454 7.134 -6.681 1.00 0.00 C ATOM 334 O ASP A 23 6.564 6.604 -6.640 1.00 0.00 O ATOM 335 CB ASP A 23 3.940 7.743 -8.543 1.00 0.00 C ATOM 336 CG ASP A 23 4.114 7.472 -10.038 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.173 6.894 -10.623 1.00 0.00 O ATOM 338 OD2 ASP A 23 5.186 7.848 -10.562 1.00 0.00 O ATOM 0 H ASP A 23 2.511 6.789 -6.680 1.00 0.00 H new ATOM 0 HA ASP A 23 4.749 5.774 -8.225 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.891 7.968 -8.350 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.510 8.634 -8.282 1.00 0.00 H new ATOM 342 N VAL A 24 5.094 8.177 -5.948 1.00 0.00 N ATOM 343 CA VAL A 24 6.020 8.788 -5.010 1.00 0.00 C ATOM 344 C VAL A 24 6.416 7.761 -3.948 1.00 0.00 C ATOM 345 O VAL A 24 7.568 7.335 -3.890 1.00 0.00 O ATOM 346 CB VAL A 24 5.402 10.056 -4.415 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.999 11.309 -5.058 1.00 0.00 C ATOM 348 CG2 VAL A 24 3.878 10.040 -4.556 1.00 0.00 C ATOM 0 H VAL A 24 4.173 8.615 -5.985 1.00 0.00 H new ATOM 0 HA VAL A 24 6.933 9.096 -5.520 1.00 0.00 H new ATOM 0 HB VAL A 24 5.640 10.079 -3.352 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.543 12.196 -4.618 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.075 11.330 -4.884 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.805 11.295 -6.130 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.463 10.952 -4.126 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.611 9.983 -5.611 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.473 9.174 -4.032 1.00 0.00 H new ATOM 358 N GLY A 25 5.436 7.392 -3.133 1.00 0.00 N ATOM 359 CA GLY A 25 5.669 6.424 -2.077 1.00 0.00 C ATOM 360 C GLY A 25 6.222 5.114 -2.644 1.00 0.00 C ATOM 361 O GLY A 25 6.746 4.284 -1.902 1.00 0.00 O ATOM 0 H GLY A 25 4.481 7.747 -3.184 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.371 6.835 -1.351 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.738 6.230 -1.545 1.00 0.00 H new ATOM 365 N SER A 26 6.086 4.971 -3.954 1.00 0.00 N ATOM 366 CA SER A 26 6.568 3.777 -4.629 1.00 0.00 C ATOM 367 C SER A 26 7.081 4.137 -6.026 1.00 0.00 C ATOM 368 O SER A 26 6.457 3.792 -7.028 1.00 0.00 O ATOM 369 CB SER A 26 5.467 2.718 -4.725 1.00 0.00 C ATOM 370 OG SER A 26 5.698 1.628 -3.838 1.00 0.00 O ATOM 0 H SER A 26 5.650 5.661 -4.566 1.00 0.00 H new ATOM 0 HA SER A 26 7.388 3.360 -4.044 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.504 3.174 -4.496 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.409 2.347 -5.748 1.00 0.00 H new ATOM 0 HG SER A 26 4.973 0.974 -3.927 1.00 0.00 H new