USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 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 15:sc= 0.838 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.545 X(o=-0.55,f=-0.32) USER MOD Single : A 14 HIS : no HD1:sc= -0.152 X(o=-0.15,f=-0.0039) USER MOD Single : A 15 GLN : amide:sc= -0.194 K(o=-0.19,f=-1.1) 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 -17.553 1.465 -0.625 1.00 0.00 N ATOM 93 CA ASP A 7 -16.219 1.788 -1.101 1.00 0.00 C ATOM 94 C ASP A 7 -16.326 2.561 -2.418 1.00 0.00 C ATOM 95 O ASP A 7 -15.416 3.304 -2.782 1.00 0.00 O ATOM 96 CB ASP A 7 -15.404 0.520 -1.361 1.00 0.00 C ATOM 97 CG ASP A 7 -15.412 -0.499 -0.221 1.00 0.00 C ATOM 98 OD1 ASP A 7 -16.469 -0.603 0.440 1.00 0.00 O ATOM 99 OD2 ASP A 7 -14.362 -1.151 -0.035 1.00 0.00 O ATOM 0 HA ASP A 7 -15.723 2.384 -0.335 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.786 0.039 -2.261 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.372 0.805 -1.566 1.00 0.00 H new ATOM 103 N SER A 8 -17.447 2.358 -3.096 1.00 0.00 N ATOM 104 CA SER A 8 -17.684 3.025 -4.365 1.00 0.00 C ATOM 105 C SER A 8 -17.948 4.515 -4.131 1.00 0.00 C ATOM 106 O SER A 8 -18.315 5.236 -5.058 1.00 0.00 O ATOM 107 CB SER A 8 -18.860 2.389 -5.110 1.00 0.00 C ATOM 108 OG SER A 8 -19.392 3.257 -6.107 1.00 0.00 O ATOM 0 H SER A 8 -18.200 1.742 -2.790 1.00 0.00 H new ATOM 0 HA SER A 8 -16.793 2.912 -4.983 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.534 1.459 -5.575 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.644 2.131 -4.398 1.00 0.00 H new ATOM 0 HG SER A 8 -18.761 3.988 -6.275 1.00 0.00 H new ATOM 113 N GLY A 9 -17.752 4.929 -2.888 1.00 0.00 N ATOM 114 CA GLY A 9 -17.965 6.320 -2.521 1.00 0.00 C ATOM 115 C GLY A 9 -16.633 7.060 -2.388 1.00 0.00 C ATOM 116 O GLY A 9 -16.601 8.215 -1.964 1.00 0.00 O ATOM 0 H GLY A 9 -17.448 4.327 -2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.583 6.808 -3.274 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.510 6.372 -1.579 1.00 0.00 H new ATOM 120 N TYR A 10 -15.567 6.367 -2.755 1.00 0.00 N ATOM 121 CA TYR A 10 -14.235 6.945 -2.680 1.00 0.00 C ATOM 122 C TYR A 10 -13.197 6.015 -3.314 1.00 0.00 C ATOM 123 O TYR A 10 -12.240 6.477 -3.931 1.00 0.00 O ATOM 124 CB TYR A 10 -13.924 7.097 -1.190 1.00 0.00 C ATOM 125 CG TYR A 10 -14.998 6.516 -0.268 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.456 5.229 -0.467 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.509 7.278 0.763 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.466 4.681 0.402 1.00 0.00 C ATOM 129 CE2 TYR A 10 -16.520 6.731 1.631 1.00 0.00 C ATOM 130 CZ TYR A 10 -16.949 5.460 1.407 1.00 0.00 C ATOM 131 OH TYR A 10 -17.903 4.943 2.226 1.00 0.00 O ATOM 0 H TYR A 10 -15.597 5.410 -3.106 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.198 7.895 -3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.973 6.609 -0.976 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.797 8.155 -0.962 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.057 4.633 -1.274 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -15.151 8.285 0.919 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.831 3.675 0.259 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.928 7.317 2.441 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.153 5.610 2.899 1.00 0.00 H new ATOM 140 N GLU A 11 -13.423 4.721 -3.136 1.00 0.00 N ATOM 141 CA GLU A 11 -12.520 3.722 -3.683 1.00 0.00 C ATOM 142 C GLU A 11 -11.961 4.191 -5.028 1.00 0.00 C ATOM 143 O GLU A 11 -10.747 4.223 -5.222 1.00 0.00 O ATOM 144 CB GLU A 11 -13.219 2.369 -3.822 1.00 0.00 C ATOM 145 CG GLU A 11 -14.218 2.383 -4.981 1.00 0.00 C ATOM 146 CD GLU A 11 -14.959 1.049 -5.083 1.00 0.00 C ATOM 147 OE1 GLU A 11 -15.894 0.855 -4.277 1.00 0.00 O ATOM 148 OE2 GLU A 11 -14.572 0.251 -5.965 1.00 0.00 O ATOM 0 H GLU A 11 -14.218 4.342 -2.621 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.688 3.595 -2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -12.477 1.588 -3.987 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.737 2.126 -2.894 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -14.935 3.191 -4.838 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.694 2.584 -5.915 1.00 0.00 H new ATOM 153 N VAL A 12 -12.873 4.544 -5.921 1.00 0.00 N ATOM 154 CA VAL A 12 -12.486 5.009 -7.242 1.00 0.00 C ATOM 155 C VAL A 12 -11.770 6.355 -7.115 1.00 0.00 C ATOM 156 O VAL A 12 -10.801 6.617 -7.825 1.00 0.00 O ATOM 157 CB VAL A 12 -13.711 5.068 -8.156 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.604 6.259 -7.798 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.296 5.116 -9.628 1.00 0.00 C ATOM 0 H VAL A 12 -13.879 4.517 -5.756 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.787 4.311 -7.702 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.289 4.157 -8.002 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.468 6.279 -8.462 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.942 6.163 -6.766 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.039 7.184 -7.910 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.186 5.157 -10.256 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.685 6.001 -9.805 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.720 4.223 -9.873 1.00 0.00 H new ATOM 169 N HIS A 13 -12.273 7.174 -6.201 1.00 0.00 N ATOM 170 CA HIS A 13 -11.695 8.486 -5.972 1.00 0.00 C ATOM 171 C HIS A 13 -10.356 8.335 -5.247 1.00 0.00 C ATOM 172 O HIS A 13 -9.311 8.707 -5.779 1.00 0.00 O ATOM 173 CB HIS A 13 -12.676 9.389 -5.223 1.00 0.00 C ATOM 174 CG HIS A 13 -13.270 10.487 -6.073 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.382 11.216 -5.684 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.899 10.972 -7.292 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.657 12.096 -6.636 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.736 11.943 -7.631 1.00 0.00 N ATOM 0 H HIS A 13 -13.075 6.953 -5.611 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.500 8.974 -6.927 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.484 8.777 -4.821 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.164 9.839 -4.372 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.064 10.624 -7.882 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.468 12.809 -6.626 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.698 12.486 -8.494 1.00 0.00 H new ATOM 186 N HIS A 14 -10.430 7.789 -4.042 1.00 0.00 N ATOM 187 CA HIS A 14 -9.236 7.585 -3.238 1.00 0.00 C ATOM 188 C HIS A 14 -8.014 7.478 -4.152 1.00 0.00 C ATOM 189 O HIS A 14 -7.053 8.232 -4.003 1.00 0.00 O ATOM 190 CB HIS A 14 -9.400 6.370 -2.323 1.00 0.00 C ATOM 191 CG HIS A 14 -8.572 6.436 -1.062 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.693 5.516 -0.035 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.610 7.322 -0.671 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.839 5.842 0.923 1.00 0.00 C ATOM 195 NE2 HIS A 14 -7.169 6.962 0.527 1.00 0.00 N ATOM 0 H HIS A 14 -11.298 7.482 -3.603 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.082 8.443 -2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.451 6.272 -2.051 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.129 5.471 -2.877 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.266 8.172 -1.241 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.698 5.314 1.854 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.448 7.444 1.064 1.00 0.00 H new ATOM 203 N GLN A 15 -8.089 6.534 -5.080 1.00 0.00 N ATOM 204 CA GLN A 15 -7.001 6.317 -6.018 1.00 0.00 C ATOM 205 C GLN A 15 -6.511 7.654 -6.579 1.00 0.00 C ATOM 206 O GLN A 15 -5.412 7.737 -7.125 1.00 0.00 O ATOM 207 CB GLN A 15 -7.426 5.372 -7.142 1.00 0.00 C ATOM 208 CG GLN A 15 -6.246 5.046 -8.060 1.00 0.00 C ATOM 209 CD GLN A 15 -5.558 3.749 -7.628 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.383 3.719 -7.300 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.353 2.683 -7.645 1.00 0.00 N ATOM 0 H GLN A 15 -8.887 5.911 -5.202 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.176 5.844 -5.485 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.825 4.451 -6.716 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.228 5.829 -7.722 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.596 4.952 -9.088 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.528 5.866 -8.041 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.328 2.778 -7.930 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.988 1.770 -7.373 1.00 0.00 H new ATOM 218 N LYS A 16 -7.351 8.667 -6.427 1.00 0.00 N ATOM 219 CA LYS A 16 -7.019 9.995 -6.911 1.00 0.00 C ATOM 220 C LYS A 16 -5.529 10.259 -6.682 1.00 0.00 C ATOM 221 O LYS A 16 -4.807 10.611 -7.614 1.00 0.00 O ATOM 222 CB LYS A 16 -7.934 11.044 -6.275 1.00 0.00 C ATOM 223 CG LYS A 16 -7.752 12.408 -6.943 1.00 0.00 C ATOM 224 CD LYS A 16 -7.386 12.251 -8.420 1.00 0.00 C ATOM 225 CE LYS A 16 -8.558 11.674 -9.216 1.00 0.00 C ATOM 226 NZ LYS A 16 -8.691 12.369 -10.517 1.00 0.00 N ATOM 0 H LYS A 16 -8.262 8.594 -5.975 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.195 10.063 -7.985 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.973 10.727 -6.364 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.716 11.125 -5.210 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.671 12.987 -6.852 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.971 12.967 -6.429 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.102 13.219 -8.833 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.519 11.597 -8.516 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.404 10.608 -9.380 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.480 11.779 -8.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.491 11.966 -11.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.859 13.382 -10.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.816 12.247 -11.067 1.00 0.00 H new ATOM 236 N LEU A 17 -5.114 10.078 -5.438 1.00 0.00 N ATOM 237 CA LEU A 17 -3.723 10.292 -5.075 1.00 0.00 C ATOM 238 C LEU A 17 -3.028 8.939 -4.919 1.00 0.00 C ATOM 239 O LEU A 17 -2.010 8.682 -5.560 1.00 0.00 O ATOM 240 CB LEU A 17 -3.624 11.180 -3.833 1.00 0.00 C ATOM 241 CG LEU A 17 -2.363 12.039 -3.722 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.585 13.220 -2.776 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.157 11.193 -3.309 1.00 0.00 C ATOM 0 H LEU A 17 -5.716 9.786 -4.668 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.201 10.830 -5.866 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.492 11.839 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.685 10.544 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.144 12.452 -4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.673 13.814 -2.715 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.398 13.841 -3.153 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.842 12.848 -1.784 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.274 11.828 -3.238 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.351 10.731 -2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.985 10.416 -4.054 1.00 0.00 H new ATOM 254 N VAL A 18 -3.605 8.108 -4.063 1.00 0.00 N ATOM 255 CA VAL A 18 -3.052 6.785 -3.815 1.00 0.00 C ATOM 256 C VAL A 18 -2.210 6.356 -5.017 1.00 0.00 C ATOM 257 O VAL A 18 -1.103 5.845 -4.853 1.00 0.00 O ATOM 258 CB VAL A 18 -4.178 5.801 -3.491 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.907 5.074 -2.172 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.533 6.509 -3.459 1.00 0.00 C ATOM 0 H VAL A 18 -4.449 8.324 -3.533 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.393 6.802 -2.947 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.210 5.055 -4.285 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.722 4.381 -1.965 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.970 4.521 -2.247 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.835 5.802 -1.364 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.316 5.787 -3.227 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.519 7.287 -2.696 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.732 6.959 -4.432 1.00 0.00 H new ATOM 270 N PHE A 19 -2.765 6.579 -6.199 1.00 0.00 N ATOM 271 CA PHE A 19 -2.078 6.222 -7.428 1.00 0.00 C ATOM 272 C PHE A 19 -0.670 6.817 -7.464 1.00 0.00 C ATOM 273 O PHE A 19 0.315 6.088 -7.566 1.00 0.00 O ATOM 274 CB PHE A 19 -2.895 6.804 -8.583 1.00 0.00 C ATOM 275 CG PHE A 19 -2.778 6.015 -9.889 1.00 0.00 C ATOM 276 CD1 PHE A 19 -1.602 6.000 -10.572 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.850 5.329 -10.368 1.00 0.00 C ATOM 278 CE1 PHE A 19 -1.493 5.269 -11.784 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.741 4.597 -11.580 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.565 4.582 -12.262 1.00 0.00 C ATOM 0 H PHE A 19 -3.683 7.003 -6.332 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.986 5.138 -7.500 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.944 6.845 -8.288 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.574 7.830 -8.761 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.750 6.545 -10.192 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.784 5.341 -9.827 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.559 5.258 -12.326 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.592 4.052 -11.960 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.482 4.025 -13.183 1.00 0.00 H new ATOM 289 N PHE A 20 -0.619 8.139 -7.375 1.00 0.00 N ATOM 290 CA PHE A 20 0.653 8.841 -7.395 1.00 0.00 C ATOM 291 C PHE A 20 1.674 8.153 -6.487 1.00 0.00 C ATOM 292 O PHE A 20 2.787 7.852 -6.915 1.00 0.00 O ATOM 293 CB PHE A 20 0.391 10.254 -6.869 1.00 0.00 C ATOM 294 CG PHE A 20 1.350 11.310 -7.420 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.649 10.986 -7.667 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.906 12.573 -7.663 1.00 0.00 C ATOM 297 CE1 PHE A 20 3.539 11.968 -8.180 1.00 0.00 C ATOM 298 CE2 PHE A 20 1.797 13.553 -8.174 1.00 0.00 C ATOM 299 CZ PHE A 20 3.094 13.230 -8.422 1.00 0.00 C ATOM 0 H PHE A 20 -1.438 8.741 -7.289 1.00 0.00 H new ATOM 0 HA PHE A 20 1.057 8.851 -8.407 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.631 10.540 -7.119 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.463 10.245 -5.781 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.003 9.984 -7.473 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.125 12.830 -7.467 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.569 11.712 -8.378 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.444 14.556 -8.366 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.771 13.976 -8.811 1.00 0.00 H new ATOM 308 N ALA A 21 1.258 7.924 -5.250 1.00 0.00 N ATOM 309 CA ALA A 21 2.124 7.277 -4.278 1.00 0.00 C ATOM 310 C ALA A 21 2.270 5.797 -4.638 1.00 0.00 C ATOM 311 O ALA A 21 3.320 5.199 -4.407 1.00 0.00 O ATOM 312 CB ALA A 21 1.555 7.482 -2.872 1.00 0.00 C ATOM 0 H ALA A 21 0.334 8.174 -4.899 1.00 0.00 H new ATOM 0 HA ALA A 21 3.120 7.720 -4.295 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.204 6.997 -2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.498 8.549 -2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.557 7.047 -2.816 1.00 0.00 H new ATOM 318 N GLU A 22 1.202 5.248 -5.197 1.00 0.00 N ATOM 319 CA GLU A 22 1.199 3.849 -5.591 1.00 0.00 C ATOM 320 C GLU A 22 2.283 3.591 -6.638 1.00 0.00 C ATOM 321 O GLU A 22 2.822 2.488 -6.720 1.00 0.00 O ATOM 322 CB GLU A 22 -0.177 3.430 -6.110 1.00 0.00 C ATOM 323 CG GLU A 22 -0.761 2.296 -5.266 1.00 0.00 C ATOM 324 CD GLU A 22 0.065 1.017 -5.420 1.00 0.00 C ATOM 325 OE1 GLU A 22 1.307 1.145 -5.474 1.00 0.00 O ATOM 326 OE2 GLU A 22 -0.564 -0.061 -5.479 1.00 0.00 O ATOM 0 H GLU A 22 0.332 5.746 -5.387 1.00 0.00 H new ATOM 0 HA GLU A 22 1.419 3.243 -4.712 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.852 4.286 -6.092 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.095 3.110 -7.149 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.785 2.593 -4.218 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.791 2.107 -5.568 1.00 0.00 H new ATOM 331 N ASP A 23 2.570 4.625 -7.415 1.00 0.00 N ATOM 332 CA ASP A 23 3.580 4.523 -8.454 1.00 0.00 C ATOM 333 C ASP A 23 4.967 4.687 -7.830 1.00 0.00 C ATOM 334 O ASP A 23 5.881 3.920 -8.127 1.00 0.00 O ATOM 335 CB ASP A 23 3.401 5.621 -9.506 1.00 0.00 C ATOM 336 CG ASP A 23 3.554 5.158 -10.956 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.683 4.376 -11.396 1.00 0.00 O ATOM 338 OD2 ASP A 23 4.537 5.596 -11.592 1.00 0.00 O ATOM 0 H ASP A 23 2.120 5.538 -7.346 1.00 0.00 H new ATOM 0 HA ASP A 23 3.477 3.548 -8.930 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.412 6.063 -9.384 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.128 6.410 -9.314 1.00 0.00 H new ATOM 342 N VAL A 24 5.080 5.694 -6.974 1.00 0.00 N ATOM 343 CA VAL A 24 6.340 5.969 -6.305 1.00 0.00 C ATOM 344 C VAL A 24 6.368 5.237 -4.962 1.00 0.00 C ATOM 345 O VAL A 24 7.024 4.205 -4.827 1.00 0.00 O ATOM 346 CB VAL A 24 6.540 7.480 -6.168 1.00 0.00 C ATOM 347 CG1 VAL A 24 7.629 7.977 -7.121 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.227 8.230 -6.397 1.00 0.00 C ATOM 0 H VAL A 24 4.320 6.328 -6.729 1.00 0.00 H new ATOM 0 HA VAL A 24 7.177 5.597 -6.896 1.00 0.00 H new ATOM 0 HB VAL A 24 6.868 7.684 -5.149 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.751 9.054 -7.004 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.570 7.478 -6.890 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.342 7.754 -8.149 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.397 9.302 -6.294 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.856 8.016 -7.399 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.490 7.907 -5.661 1.00 0.00 H new ATOM 358 N GLY A 25 5.650 5.802 -4.002 1.00 0.00 N ATOM 359 CA GLY A 25 5.586 5.216 -2.673 1.00 0.00 C ATOM 360 C GLY A 25 5.570 3.688 -2.748 1.00 0.00 C ATOM 361 O GLY A 25 6.054 3.012 -1.840 1.00 0.00 O ATOM 0 H GLY A 25 5.108 6.658 -4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.442 5.546 -2.085 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.691 5.568 -2.159 1.00 0.00 H new ATOM 365 N SER A 26 5.010 3.186 -3.839 1.00 0.00 N ATOM 366 CA SER A 26 4.925 1.750 -4.045 1.00 0.00 C ATOM 367 C SER A 26 5.405 1.394 -5.452 1.00 0.00 C ATOM 368 O SER A 26 4.638 0.876 -6.262 1.00 0.00 O ATOM 369 CB SER A 26 3.496 1.247 -3.829 1.00 0.00 C ATOM 370 OG SER A 26 3.338 0.621 -2.558 1.00 0.00 O ATOM 0 H SER A 26 4.610 3.749 -4.590 1.00 0.00 H new ATOM 0 HA SER A 26 5.569 1.261 -3.314 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.801 2.083 -3.911 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.238 0.539 -4.617 1.00 0.00 H new ATOM 0 HG SER A 26 2.413 0.315 -2.457 1.00 0.00 H new