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= -0.195 X(o=-0.2,f=-0.21) USER MOD Single : A 14 HIS : no HE2:sc=-0.00153 K(o=-0.0015,f=-0.65) USER MOD Single : A 15 GLN : amide:sc= 0.324 K(o=0.32,f=-0.19) USER MOD Single : A 16 LYS NZ :NH3+ 158:sc= -1.08 (180deg=-2.57!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.302 10.092 -0.851 1.00 0.00 N ATOM 93 CA ASP A 7 -18.919 8.691 -0.803 1.00 0.00 C ATOM 94 C ASP A 7 -18.012 8.374 -1.994 1.00 0.00 C ATOM 95 O ASP A 7 -16.949 7.779 -1.827 1.00 0.00 O ATOM 96 CB ASP A 7 -20.146 7.780 -0.888 1.00 0.00 C ATOM 97 CG ASP A 7 -21.271 8.120 0.091 1.00 0.00 C ATOM 98 OD1 ASP A 7 -20.992 8.096 1.309 1.00 0.00 O ATOM 99 OD2 ASP A 7 -22.388 8.396 -0.401 1.00 0.00 O ATOM 0 HA ASP A 7 -18.404 8.515 0.141 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -20.542 7.823 -1.903 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -19.830 6.752 -0.712 1.00 0.00 H new ATOM 103 N SER A 8 -18.465 8.787 -3.168 1.00 0.00 N ATOM 104 CA SER A 8 -17.707 8.556 -4.385 1.00 0.00 C ATOM 105 C SER A 8 -16.385 9.324 -4.333 1.00 0.00 C ATOM 106 O SER A 8 -15.452 9.009 -5.070 1.00 0.00 O ATOM 107 CB SER A 8 -18.511 8.966 -5.620 1.00 0.00 C ATOM 108 OG SER A 8 -17.705 9.641 -6.583 1.00 0.00 O ATOM 0 H SER A 8 -19.348 9.280 -3.302 1.00 0.00 H new ATOM 0 HA SER A 8 -17.496 7.489 -4.459 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.953 8.080 -6.075 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.334 9.614 -5.318 1.00 0.00 H new ATOM 0 HG SER A 8 -18.255 9.885 -7.357 1.00 0.00 H new ATOM 113 N GLY A 9 -16.348 10.315 -3.457 1.00 0.00 N ATOM 114 CA GLY A 9 -15.155 11.130 -3.299 1.00 0.00 C ATOM 115 C GLY A 9 -14.037 10.340 -2.618 1.00 0.00 C ATOM 116 O GLY A 9 -12.933 10.851 -2.432 1.00 0.00 O ATOM 0 H GLY A 9 -17.125 10.573 -2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.816 11.478 -4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.391 12.015 -2.709 1.00 0.00 H new ATOM 120 N TYR A 10 -14.361 9.105 -2.260 1.00 0.00 N ATOM 121 CA TYR A 10 -13.398 8.239 -1.603 1.00 0.00 C ATOM 122 C TYR A 10 -12.986 7.083 -2.515 1.00 0.00 C ATOM 123 O TYR A 10 -11.811 6.940 -2.850 1.00 0.00 O ATOM 124 CB TYR A 10 -14.111 7.672 -0.373 1.00 0.00 C ATOM 125 CG TYR A 10 -14.060 6.146 -0.273 1.00 0.00 C ATOM 126 CD1 TYR A 10 -12.956 5.528 0.275 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.119 5.389 -0.731 1.00 0.00 C ATOM 128 CE1 TYR A 10 -12.907 4.091 0.371 1.00 0.00 C ATOM 129 CE2 TYR A 10 -15.071 3.952 -0.635 1.00 0.00 C ATOM 130 CZ TYR A 10 -13.967 3.374 -0.091 1.00 0.00 C ATOM 131 OH TYR A 10 -13.922 2.018 -0.001 1.00 0.00 O ATOM 0 H TYR A 10 -15.278 8.684 -2.413 1.00 0.00 H new ATOM 0 HA TYR A 10 -12.497 8.795 -1.346 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.663 8.100 0.524 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.153 7.990 -0.391 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.127 6.121 0.633 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -15.983 5.873 -1.161 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.049 3.595 0.800 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -15.894 3.347 -0.987 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.747 1.638 -0.368 1.00 0.00 H new ATOM 140 N GLU A 11 -13.975 6.289 -2.895 1.00 0.00 N ATOM 141 CA GLU A 11 -13.731 5.150 -3.763 1.00 0.00 C ATOM 142 C GLU A 11 -12.988 5.595 -5.025 1.00 0.00 C ATOM 143 O GLU A 11 -11.801 5.312 -5.184 1.00 0.00 O ATOM 144 CB GLU A 11 -15.039 4.440 -4.119 1.00 0.00 C ATOM 145 CG GLU A 11 -14.767 3.059 -4.717 1.00 0.00 C ATOM 146 CD GLU A 11 -16.070 2.384 -5.154 1.00 0.00 C ATOM 147 OE1 GLU A 11 -16.767 1.863 -4.258 1.00 0.00 O ATOM 148 OE2 GLU A 11 -16.338 2.408 -6.375 1.00 0.00 O ATOM 0 H GLU A 11 -14.949 6.412 -2.617 1.00 0.00 H new ATOM 0 HA GLU A 11 -13.104 4.437 -3.227 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -15.657 4.339 -3.227 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.603 5.044 -4.830 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -14.098 3.154 -5.572 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -14.258 2.435 -3.983 1.00 0.00 H new ATOM 153 N VAL A 12 -13.717 6.285 -5.890 1.00 0.00 N ATOM 154 CA VAL A 12 -13.143 6.772 -7.133 1.00 0.00 C ATOM 155 C VAL A 12 -11.825 7.491 -6.833 1.00 0.00 C ATOM 156 O VAL A 12 -10.961 7.597 -7.701 1.00 0.00 O ATOM 157 CB VAL A 12 -14.152 7.655 -7.866 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.109 9.091 -7.339 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.919 7.618 -9.378 1.00 0.00 C ATOM 0 H VAL A 12 -14.701 6.518 -5.754 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.916 5.941 -7.800 1.00 0.00 H new ATOM 0 HB VAL A 12 -15.148 7.257 -7.672 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.837 9.698 -7.878 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.349 9.096 -6.276 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.111 9.503 -7.488 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.651 8.255 -9.875 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.914 7.978 -9.600 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -14.025 6.595 -9.738 1.00 0.00 H new ATOM 169 N HIS A 13 -11.715 7.965 -5.601 1.00 0.00 N ATOM 170 CA HIS A 13 -10.518 8.670 -5.176 1.00 0.00 C ATOM 171 C HIS A 13 -9.438 7.660 -4.782 1.00 0.00 C ATOM 172 O HIS A 13 -8.293 7.768 -5.219 1.00 0.00 O ATOM 173 CB HIS A 13 -10.840 9.661 -4.055 1.00 0.00 C ATOM 174 CG HIS A 13 -10.809 11.108 -4.485 1.00 0.00 C ATOM 175 ND1 HIS A 13 -9.848 12.000 -4.045 1.00 0.00 N ATOM 176 CD2 HIS A 13 -11.631 11.807 -5.321 1.00 0.00 C ATOM 177 CE1 HIS A 13 -10.091 13.180 -4.597 1.00 0.00 C ATOM 178 NE2 HIS A 13 -11.195 13.058 -5.386 1.00 0.00 N ATOM 0 H HIS A 13 -12.435 7.875 -4.884 1.00 0.00 H new ATOM 0 HA HIS A 13 -10.128 9.261 -6.004 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.828 9.433 -3.655 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -10.127 9.519 -3.243 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.490 11.409 -5.841 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.515 14.081 -4.448 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -11.617 13.806 -5.936 1.00 0.00 H new ATOM 186 N HIS A 14 -9.842 6.701 -3.961 1.00 0.00 N ATOM 187 CA HIS A 14 -8.923 5.673 -3.505 1.00 0.00 C ATOM 188 C HIS A 14 -8.072 5.187 -4.679 1.00 0.00 C ATOM 189 O HIS A 14 -6.878 4.931 -4.522 1.00 0.00 O ATOM 190 CB HIS A 14 -9.679 4.539 -2.810 1.00 0.00 C ATOM 191 CG HIS A 14 -8.987 4.001 -1.580 1.00 0.00 C ATOM 192 ND1 HIS A 14 -9.669 3.392 -0.541 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.667 3.985 -1.237 1.00 0.00 C ATOM 194 CE1 HIS A 14 -8.790 3.033 0.382 1.00 0.00 C ATOM 195 NE2 HIS A 14 -7.549 3.401 -0.051 1.00 0.00 N ATOM 0 H HIS A 14 -10.792 6.615 -3.601 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.246 6.090 -2.760 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.670 4.896 -2.530 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.822 3.724 -3.519 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -10.677 3.245 -0.494 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.856 4.380 -1.830 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -9.016 2.536 1.314 1.00 0.00 H new ATOM 203 N GLN A 15 -8.718 5.071 -5.829 1.00 0.00 N ATOM 204 CA GLN A 15 -8.036 4.619 -7.029 1.00 0.00 C ATOM 205 C GLN A 15 -7.297 5.784 -7.691 1.00 0.00 C ATOM 206 O GLN A 15 -6.606 5.597 -8.690 1.00 0.00 O ATOM 207 CB GLN A 15 -9.018 3.968 -8.006 1.00 0.00 C ATOM 208 CG GLN A 15 -8.275 3.165 -9.076 1.00 0.00 C ATOM 209 CD GLN A 15 -8.665 3.631 -10.480 1.00 0.00 C ATOM 210 OE1 GLN A 15 -9.342 2.943 -11.225 1.00 0.00 O ATOM 211 NE2 GLN A 15 -8.200 4.836 -10.798 1.00 0.00 N ATOM 0 H GLN A 15 -9.708 5.282 -5.955 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.303 3.864 -6.744 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.698 3.313 -7.461 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.628 4.737 -8.481 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.200 3.276 -8.938 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.503 2.105 -8.964 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.638 5.359 -10.126 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.405 5.237 -11.713 1.00 0.00 H new ATOM 218 N LYS A 16 -7.468 6.960 -7.106 1.00 0.00 N ATOM 219 CA LYS A 16 -6.826 8.155 -7.624 1.00 0.00 C ATOM 220 C LYS A 16 -5.530 8.409 -6.851 1.00 0.00 C ATOM 221 O LYS A 16 -4.481 8.638 -7.452 1.00 0.00 O ATOM 222 CB LYS A 16 -7.797 9.337 -7.603 1.00 0.00 C ATOM 223 CG LYS A 16 -8.410 9.570 -8.986 1.00 0.00 C ATOM 224 CD LYS A 16 -8.938 8.261 -9.578 1.00 0.00 C ATOM 225 CE LYS A 16 -8.614 8.166 -11.071 1.00 0.00 C ATOM 226 NZ LYS A 16 -7.236 8.637 -11.334 1.00 0.00 N ATOM 0 H LYS A 16 -8.043 7.111 -6.277 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.551 8.017 -8.670 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.589 9.149 -6.878 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.274 10.236 -7.277 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.222 10.293 -8.911 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.662 9.999 -9.652 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.496 7.415 -9.052 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.016 8.200 -9.431 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.723 7.135 -11.408 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.324 8.764 -11.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.898 8.237 -12.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.229 9.675 -11.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.611 8.330 -10.562 1.00 0.00 H new ATOM 236 N LEU A 17 -5.646 8.361 -5.533 1.00 0.00 N ATOM 237 CA LEU A 17 -4.496 8.583 -4.673 1.00 0.00 C ATOM 238 C LEU A 17 -3.532 7.403 -4.803 1.00 0.00 C ATOM 239 O LEU A 17 -2.344 7.532 -4.509 1.00 0.00 O ATOM 240 CB LEU A 17 -4.947 8.855 -3.236 1.00 0.00 C ATOM 241 CG LEU A 17 -4.503 10.190 -2.635 1.00 0.00 C ATOM 242 CD1 LEU A 17 -5.491 10.666 -1.568 1.00 0.00 C ATOM 243 CD2 LEU A 17 -3.075 10.100 -2.094 1.00 0.00 C ATOM 0 H LEU A 17 -6.518 8.172 -5.039 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.952 9.474 -4.986 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.036 8.808 -3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.574 8.051 -2.601 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.500 10.938 -3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.152 11.617 -1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.476 10.795 -2.016 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.549 9.926 -0.770 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.784 11.062 -1.673 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.027 9.335 -1.319 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.395 9.838 -2.904 1.00 0.00 H new ATOM 254 N VAL A 18 -4.078 6.280 -5.242 1.00 0.00 N ATOM 255 CA VAL A 18 -3.282 5.077 -5.415 1.00 0.00 C ATOM 256 C VAL A 18 -1.960 5.440 -6.096 1.00 0.00 C ATOM 257 O VAL A 18 -0.904 5.407 -5.467 1.00 0.00 O ATOM 258 CB VAL A 18 -4.081 4.024 -6.184 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.658 2.972 -5.234 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.187 4.677 -7.016 1.00 0.00 C ATOM 0 H VAL A 18 -5.064 6.177 -5.484 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.041 4.637 -4.447 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.400 3.519 -6.869 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.222 2.235 -5.806 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.845 2.476 -4.704 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.319 3.455 -4.514 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.741 3.907 -7.553 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.866 5.219 -6.358 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.744 5.370 -7.731 1.00 0.00 H new ATOM 270 N PHE A 19 -2.062 5.775 -7.373 1.00 0.00 N ATOM 271 CA PHE A 19 -0.888 6.143 -8.147 1.00 0.00 C ATOM 272 C PHE A 19 -0.080 7.229 -7.435 1.00 0.00 C ATOM 273 O PHE A 19 1.109 7.054 -7.176 1.00 0.00 O ATOM 274 CB PHE A 19 -1.388 6.692 -9.486 1.00 0.00 C ATOM 275 CG PHE A 19 -1.578 5.623 -10.564 1.00 0.00 C ATOM 276 CD1 PHE A 19 -2.646 4.783 -10.508 1.00 0.00 C ATOM 277 CD2 PHE A 19 -0.680 5.515 -11.579 1.00 0.00 C ATOM 278 CE1 PHE A 19 -2.821 3.792 -11.509 1.00 0.00 C ATOM 279 CE2 PHE A 19 -0.856 4.523 -12.580 1.00 0.00 C ATOM 280 CZ PHE A 19 -1.923 3.682 -12.524 1.00 0.00 C ATOM 0 H PHE A 19 -2.940 5.800 -7.892 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.243 5.274 -8.279 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.337 7.204 -9.326 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.680 7.437 -9.849 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.360 4.870 -9.703 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.167 6.183 -11.624 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.669 3.124 -11.464 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.142 4.437 -13.386 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.057 2.927 -13.285 1.00 0.00 H new ATOM 289 N PHE A 20 -0.759 8.327 -7.135 1.00 0.00 N ATOM 290 CA PHE A 20 -0.119 9.441 -6.457 1.00 0.00 C ATOM 291 C PHE A 20 0.865 8.945 -5.395 1.00 0.00 C ATOM 292 O PHE A 20 1.963 9.483 -5.260 1.00 0.00 O ATOM 293 CB PHE A 20 -1.227 10.244 -5.774 1.00 0.00 C ATOM 294 CG PHE A 20 -0.957 11.749 -5.712 1.00 0.00 C ATOM 295 CD1 PHE A 20 0.306 12.206 -5.497 1.00 0.00 C ATOM 296 CD2 PHE A 20 -1.980 12.631 -5.874 1.00 0.00 C ATOM 297 CE1 PHE A 20 0.556 13.602 -5.441 1.00 0.00 C ATOM 298 CE2 PHE A 20 -1.731 14.026 -5.817 1.00 0.00 C ATOM 299 CZ PHE A 20 -0.467 14.484 -5.602 1.00 0.00 C ATOM 0 H PHE A 20 -1.746 8.468 -7.349 1.00 0.00 H new ATOM 0 HA PHE A 20 0.437 10.044 -7.175 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.164 10.075 -6.305 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.362 9.867 -4.760 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.119 11.506 -5.369 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.983 12.269 -6.046 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.559 13.964 -5.270 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.544 14.725 -5.944 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.277 15.546 -5.559 1.00 0.00 H new ATOM 308 N ALA A 21 0.435 7.923 -4.669 1.00 0.00 N ATOM 309 CA ALA A 21 1.265 7.348 -3.624 1.00 0.00 C ATOM 310 C ALA A 21 2.080 6.190 -4.203 1.00 0.00 C ATOM 311 O ALA A 21 3.179 5.901 -3.731 1.00 0.00 O ATOM 312 CB ALA A 21 0.381 6.911 -2.453 1.00 0.00 C ATOM 0 H ALA A 21 -0.476 7.479 -4.784 1.00 0.00 H new ATOM 0 HA ALA A 21 1.969 8.088 -3.243 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.003 6.480 -1.669 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.153 7.775 -2.058 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.337 6.167 -2.797 1.00 0.00 H new ATOM 318 N GLU A 22 1.510 5.558 -5.219 1.00 0.00 N ATOM 319 CA GLU A 22 2.168 4.438 -5.868 1.00 0.00 C ATOM 320 C GLU A 22 3.228 4.942 -6.850 1.00 0.00 C ATOM 321 O GLU A 22 3.846 4.152 -7.562 1.00 0.00 O ATOM 322 CB GLU A 22 1.153 3.537 -6.573 1.00 0.00 C ATOM 323 CG GLU A 22 0.882 2.272 -5.756 1.00 0.00 C ATOM 324 CD GLU A 22 2.191 1.588 -5.354 1.00 0.00 C ATOM 325 OE1 GLU A 22 2.889 1.112 -6.274 1.00 0.00 O ATOM 326 OE2 GLU A 22 2.464 1.559 -4.133 1.00 0.00 O ATOM 0 H GLU A 22 0.599 5.801 -5.608 1.00 0.00 H new ATOM 0 HA GLU A 22 2.663 3.841 -5.102 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.222 4.082 -6.725 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.527 3.264 -7.560 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.311 2.527 -4.863 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.271 1.582 -6.339 1.00 0.00 H new ATOM 331 N ASP A 23 3.405 6.255 -6.857 1.00 0.00 N ATOM 332 CA ASP A 23 4.379 6.874 -7.740 1.00 0.00 C ATOM 333 C ASP A 23 5.451 7.572 -6.901 1.00 0.00 C ATOM 334 O ASP A 23 6.645 7.395 -7.140 1.00 0.00 O ATOM 335 CB ASP A 23 3.721 7.926 -8.635 1.00 0.00 C ATOM 336 CG ASP A 23 3.957 7.738 -10.136 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.488 6.705 -10.658 1.00 0.00 O ATOM 338 OD2 ASP A 23 4.602 8.633 -10.724 1.00 0.00 O ATOM 0 H ASP A 23 2.890 6.907 -6.265 1.00 0.00 H new ATOM 0 HA ASP A 23 4.814 6.092 -8.362 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.647 7.920 -8.448 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.090 8.910 -8.345 1.00 0.00 H new ATOM 342 N VAL A 24 4.987 8.350 -5.933 1.00 0.00 N ATOM 343 CA VAL A 24 5.891 9.075 -5.058 1.00 0.00 C ATOM 344 C VAL A 24 6.891 8.095 -4.439 1.00 0.00 C ATOM 345 O VAL A 24 8.098 8.234 -4.626 1.00 0.00 O ATOM 346 CB VAL A 24 5.093 9.856 -4.011 1.00 0.00 C ATOM 347 CG1 VAL A 24 4.156 8.928 -3.234 1.00 0.00 C ATOM 348 CG2 VAL A 24 6.024 10.612 -3.063 1.00 0.00 C ATOM 0 H VAL A 24 3.996 8.493 -5.736 1.00 0.00 H new ATOM 0 HA VAL A 24 6.464 9.809 -5.625 1.00 0.00 H new ATOM 0 HB VAL A 24 4.481 10.590 -4.535 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.600 9.507 -2.496 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.458 8.454 -3.924 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.742 8.161 -2.727 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.431 11.158 -2.329 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.674 9.903 -2.549 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.632 11.314 -3.633 1.00 0.00 H new ATOM 358 N GLY A 25 6.349 7.126 -3.715 1.00 0.00 N ATOM 359 CA GLY A 25 7.179 6.123 -3.068 1.00 0.00 C ATOM 360 C GLY A 25 7.542 5.001 -4.043 1.00 0.00 C ATOM 361 O GLY A 25 8.299 4.095 -3.698 1.00 0.00 O ATOM 0 H GLY A 25 5.347 7.014 -3.562 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.089 6.588 -2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.651 5.707 -2.210 1.00 0.00 H new ATOM 365 N SER A 26 6.986 5.098 -5.241 1.00 0.00 N ATOM 366 CA SER A 26 7.243 4.102 -6.268 1.00 0.00 C ATOM 367 C SER A 26 7.541 4.791 -7.602 1.00 0.00 C ATOM 368 O SER A 26 6.977 4.425 -8.633 1.00 0.00 O ATOM 369 CB SER A 26 6.056 3.147 -6.418 1.00 0.00 C ATOM 370 OG SER A 26 6.331 1.864 -5.861 1.00 0.00 O ATOM 0 H SER A 26 6.359 5.851 -5.524 1.00 0.00 H new ATOM 0 HA SER A 26 8.111 3.516 -5.967 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.182 3.575 -5.928 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.809 3.039 -7.474 1.00 0.00 H new ATOM 0 HG SER A 26 5.549 1.284 -5.975 1.00 0.00 H new