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 HE2:sc= -2.68! C(o=-2.7!,f=-4.1!) USER MOD Single : A 14 HIS : no HD1:sc= -0.429 X(o=-0.43,f=-0.21) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.78 F(o=-1.5,f=-0.78) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 23:sc= 0.888 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -20.356 8.736 -1.820 1.00 0.00 N ATOM 93 CA ASP A 7 -19.618 7.522 -1.514 1.00 0.00 C ATOM 94 C ASP A 7 -18.593 7.262 -2.619 1.00 0.00 C ATOM 95 O ASP A 7 -17.396 7.463 -2.420 1.00 0.00 O ATOM 96 CB ASP A 7 -20.554 6.313 -1.441 1.00 0.00 C ATOM 97 CG ASP A 7 -19.853 4.964 -1.266 1.00 0.00 C ATOM 98 OD1 ASP A 7 -19.390 4.708 -0.135 1.00 0.00 O ATOM 99 OD2 ASP A 7 -19.797 4.220 -2.269 1.00 0.00 O ATOM 0 HA ASP A 7 -19.129 7.658 -0.549 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -21.245 6.457 -0.611 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -21.152 6.280 -2.352 1.00 0.00 H new ATOM 103 N SER A 8 -19.100 6.817 -3.759 1.00 0.00 N ATOM 104 CA SER A 8 -18.243 6.526 -4.897 1.00 0.00 C ATOM 105 C SER A 8 -17.227 7.653 -5.086 1.00 0.00 C ATOM 106 O SER A 8 -16.065 7.400 -5.403 1.00 0.00 O ATOM 107 CB SER A 8 -19.066 6.333 -6.171 1.00 0.00 C ATOM 108 OG SER A 8 -18.764 7.318 -7.155 1.00 0.00 O ATOM 0 H SER A 8 -20.093 6.651 -3.920 1.00 0.00 H new ATOM 0 HA SER A 8 -17.712 5.596 -4.697 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.874 5.341 -6.580 1.00 0.00 H new ATOM 0 HB3 SER A 8 -20.127 6.377 -5.927 1.00 0.00 H new ATOM 0 HG SER A 8 -19.309 7.160 -7.954 1.00 0.00 H new ATOM 113 N GLY A 9 -17.700 8.874 -4.885 1.00 0.00 N ATOM 114 CA GLY A 9 -16.846 10.041 -5.031 1.00 0.00 C ATOM 115 C GLY A 9 -15.524 9.849 -4.284 1.00 0.00 C ATOM 116 O GLY A 9 -14.534 10.514 -4.588 1.00 0.00 O ATOM 0 H GLY A 9 -18.664 9.081 -4.622 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.648 10.222 -6.088 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.360 10.923 -4.648 1.00 0.00 H new ATOM 120 N TYR A 10 -15.552 8.941 -3.320 1.00 0.00 N ATOM 121 CA TYR A 10 -14.369 8.654 -2.527 1.00 0.00 C ATOM 122 C TYR A 10 -13.661 7.395 -3.033 1.00 0.00 C ATOM 123 O TYR A 10 -12.512 7.456 -3.468 1.00 0.00 O ATOM 124 CB TYR A 10 -14.866 8.408 -1.102 1.00 0.00 C ATOM 125 CG TYR A 10 -14.346 7.110 -0.478 1.00 0.00 C ATOM 126 CD1 TYR A 10 -13.099 7.080 0.113 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.125 5.972 -0.504 1.00 0.00 C ATOM 128 CE1 TYR A 10 -12.610 5.859 0.700 1.00 0.00 C ATOM 129 CE2 TYR A 10 -14.637 4.751 0.084 1.00 0.00 C ATOM 130 CZ TYR A 10 -13.403 4.755 0.657 1.00 0.00 C ATOM 131 OH TYR A 10 -12.942 3.603 1.212 1.00 0.00 O ATOM 0 H TYR A 10 -16.376 8.394 -3.070 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.659 9.479 -2.585 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.567 9.247 -0.474 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.956 8.386 -1.107 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.490 7.972 0.135 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.101 5.996 -0.965 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.635 5.821 1.164 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -15.237 3.853 0.070 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.615 2.898 1.108 1.00 0.00 H new ATOM 140 N GLU A 11 -14.378 6.283 -2.960 1.00 0.00 N ATOM 141 CA GLU A 11 -13.833 5.012 -3.405 1.00 0.00 C ATOM 142 C GLU A 11 -13.044 5.197 -4.702 1.00 0.00 C ATOM 143 O GLU A 11 -11.814 5.163 -4.694 1.00 0.00 O ATOM 144 CB GLU A 11 -14.942 3.973 -3.582 1.00 0.00 C ATOM 145 CG GLU A 11 -14.657 2.719 -2.752 1.00 0.00 C ATOM 146 CD GLU A 11 -15.916 1.862 -2.602 1.00 0.00 C ATOM 147 OE1 GLU A 11 -16.372 1.338 -3.641 1.00 0.00 O ATOM 148 OE2 GLU A 11 -16.393 1.751 -1.452 1.00 0.00 O ATOM 0 H GLU A 11 -15.331 6.236 -2.600 1.00 0.00 H new ATOM 0 HA GLU A 11 -13.152 4.643 -2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -15.898 4.402 -3.282 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -15.029 3.705 -4.635 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -13.870 2.135 -3.228 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -14.289 3.006 -1.767 1.00 0.00 H new ATOM 153 N VAL A 12 -13.783 5.388 -5.785 1.00 0.00 N ATOM 154 CA VAL A 12 -13.167 5.580 -7.087 1.00 0.00 C ATOM 155 C VAL A 12 -12.034 6.601 -6.966 1.00 0.00 C ATOM 156 O VAL A 12 -11.103 6.600 -7.771 1.00 0.00 O ATOM 157 CB VAL A 12 -14.227 5.982 -8.114 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.463 7.493 -8.096 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.842 5.505 -9.515 1.00 0.00 C ATOM 0 H VAL A 12 -14.803 5.414 -5.788 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.727 4.648 -7.442 1.00 0.00 H new ATOM 0 HB VAL A 12 -15.162 5.493 -7.839 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.221 7.752 -8.835 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.803 7.796 -7.106 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.533 8.009 -8.334 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.613 5.804 -10.226 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.890 5.952 -9.803 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -13.748 4.419 -9.517 1.00 0.00 H new ATOM 169 N HIS A 13 -12.151 7.449 -5.954 1.00 0.00 N ATOM 170 CA HIS A 13 -11.148 8.473 -5.718 1.00 0.00 C ATOM 171 C HIS A 13 -9.953 7.862 -4.982 1.00 0.00 C ATOM 172 O HIS A 13 -8.810 8.019 -5.409 1.00 0.00 O ATOM 173 CB HIS A 13 -11.754 9.665 -4.975 1.00 0.00 C ATOM 174 CG HIS A 13 -12.008 10.869 -5.850 1.00 0.00 C ATOM 175 ND1 HIS A 13 -12.693 11.988 -5.407 1.00 0.00 N ATOM 176 CD2 HIS A 13 -11.661 11.119 -7.145 1.00 0.00 C ATOM 177 CE1 HIS A 13 -12.750 12.864 -6.398 1.00 0.00 C ATOM 178 NE2 HIS A 13 -12.111 12.324 -7.475 1.00 0.00 N ATOM 0 H HIS A 13 -12.924 7.448 -5.289 1.00 0.00 H new ATOM 0 HA HIS A 13 -10.785 8.858 -6.671 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -12.694 9.356 -4.518 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.085 9.953 -4.164 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -13.087 12.116 -4.475 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.113 10.450 -7.792 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -13.220 13.836 -6.360 1.00 0.00 H new ATOM 186 N HIS A 14 -10.257 7.179 -3.889 1.00 0.00 N ATOM 187 CA HIS A 14 -9.224 6.544 -3.090 1.00 0.00 C ATOM 188 C HIS A 14 -8.154 5.955 -4.011 1.00 0.00 C ATOM 189 O HIS A 14 -6.965 6.011 -3.702 1.00 0.00 O ATOM 190 CB HIS A 14 -9.829 5.504 -2.144 1.00 0.00 C ATOM 191 CG HIS A 14 -9.186 5.470 -0.779 1.00 0.00 C ATOM 192 ND1 HIS A 14 -9.257 4.367 0.056 1.00 0.00 N ATOM 193 CD2 HIS A 14 -8.460 6.411 -0.111 1.00 0.00 C ATOM 194 CE1 HIS A 14 -8.600 4.644 1.173 1.00 0.00 C ATOM 195 NE2 HIS A 14 -8.106 5.913 1.068 1.00 0.00 N ATOM 0 H HIS A 14 -11.206 7.051 -3.537 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.741 7.288 -2.456 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.893 5.709 -2.028 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.742 4.518 -2.600 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.214 7.396 -0.479 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.477 3.983 2.018 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.556 6.398 1.777 1.00 0.00 H new ATOM 203 N GLN A 15 -8.614 5.403 -5.124 1.00 0.00 N ATOM 204 CA GLN A 15 -7.711 4.805 -6.093 1.00 0.00 C ATOM 205 C GLN A 15 -6.968 5.894 -6.869 1.00 0.00 C ATOM 206 O GLN A 15 -6.086 5.594 -7.673 1.00 0.00 O ATOM 207 CB GLN A 15 -8.466 3.873 -7.042 1.00 0.00 C ATOM 208 CG GLN A 15 -7.494 3.005 -7.845 1.00 0.00 C ATOM 209 CD GLN A 15 -7.020 1.807 -7.019 1.00 0.00 C ATOM 210 OE1 GLN A 15 -7.999 1.150 -6.404 1.00 0.00 O flip ATOM 211 NE2 GLN A 15 -5.840 1.500 -6.945 1.00 0.00 N flip ATOM 0 H GLN A 15 -9.601 5.357 -5.377 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.977 4.205 -5.555 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.142 3.236 -6.471 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.081 4.461 -7.723 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.980 2.654 -8.755 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.636 3.602 -8.152 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.138 2.048 -7.443 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.556 0.696 -6.385 1.00 0.00 H new ATOM 218 N LYS A 16 -7.351 7.133 -6.601 1.00 0.00 N ATOM 219 CA LYS A 16 -6.731 8.268 -7.264 1.00 0.00 C ATOM 220 C LYS A 16 -5.344 8.508 -6.665 1.00 0.00 C ATOM 221 O LYS A 16 -4.352 8.568 -7.392 1.00 0.00 O ATOM 222 CB LYS A 16 -7.649 9.491 -7.201 1.00 0.00 C ATOM 223 CG LYS A 16 -7.044 10.668 -7.970 1.00 0.00 C ATOM 224 CD LYS A 16 -6.254 10.182 -9.187 1.00 0.00 C ATOM 225 CE LYS A 16 -7.195 9.736 -10.308 1.00 0.00 C ATOM 226 NZ LYS A 16 -6.637 10.101 -11.629 1.00 0.00 N ATOM 0 H LYS A 16 -8.083 7.376 -5.934 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.588 8.059 -8.324 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.624 9.241 -7.619 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.812 9.776 -6.161 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.837 11.342 -8.293 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.389 11.239 -7.312 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.606 10.981 -9.547 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.608 9.353 -8.898 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.347 8.658 -10.256 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.172 10.202 -10.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.288 9.791 -12.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.515 11.132 -11.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.715 9.636 -11.757 1.00 0.00 H new ATOM 236 N LEU A 17 -5.318 8.639 -5.347 1.00 0.00 N ATOM 237 CA LEU A 17 -4.068 8.871 -4.644 1.00 0.00 C ATOM 238 C LEU A 17 -3.128 7.686 -4.876 1.00 0.00 C ATOM 239 O LEU A 17 -1.999 7.865 -5.330 1.00 0.00 O ATOM 240 CB LEU A 17 -4.333 9.163 -3.165 1.00 0.00 C ATOM 241 CG LEU A 17 -3.377 10.154 -2.496 1.00 0.00 C ATOM 242 CD1 LEU A 17 -3.849 10.503 -1.083 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.942 9.623 -2.506 1.00 0.00 C ATOM 0 H LEU A 17 -6.142 8.589 -4.748 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.569 9.756 -5.038 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.349 9.546 -3.067 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.292 8.222 -2.616 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.383 11.078 -3.075 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.152 11.208 -0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.841 10.953 -1.131 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.891 9.597 -0.479 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.283 10.346 -2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.900 8.678 -1.965 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.619 9.467 -3.535 1.00 0.00 H new ATOM 254 N VAL A 18 -3.630 6.502 -4.556 1.00 0.00 N ATOM 255 CA VAL A 18 -2.848 5.289 -4.725 1.00 0.00 C ATOM 256 C VAL A 18 -1.770 5.524 -5.783 1.00 0.00 C ATOM 257 O VAL A 18 -0.587 5.295 -5.531 1.00 0.00 O ATOM 258 CB VAL A 18 -3.773 4.115 -5.064 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.873 3.140 -3.889 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.157 4.611 -5.484 1.00 0.00 C ATOM 0 H VAL A 18 -4.567 6.357 -4.181 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.339 5.030 -3.796 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.339 3.579 -5.908 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.535 2.316 -4.155 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.883 2.749 -3.656 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.272 3.660 -3.018 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.793 3.758 -5.719 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.602 5.182 -4.669 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.064 5.247 -6.364 1.00 0.00 H new ATOM 270 N PHE A 19 -2.215 5.980 -6.945 1.00 0.00 N ATOM 271 CA PHE A 19 -1.301 6.250 -8.042 1.00 0.00 C ATOM 272 C PHE A 19 -0.177 7.188 -7.602 1.00 0.00 C ATOM 273 O PHE A 19 1.000 6.843 -7.698 1.00 0.00 O ATOM 274 CB PHE A 19 -2.115 6.929 -9.145 1.00 0.00 C ATOM 275 CG PHE A 19 -3.425 6.214 -9.483 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.600 4.912 -9.128 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.413 6.878 -10.139 1.00 0.00 C ATOM 278 CE1 PHE A 19 -4.816 4.248 -9.441 1.00 0.00 C ATOM 279 CE2 PHE A 19 -5.628 6.213 -10.454 1.00 0.00 C ATOM 280 CZ PHE A 19 -5.803 4.912 -10.097 1.00 0.00 C ATOM 0 H PHE A 19 -3.196 6.169 -7.151 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.847 5.320 -8.385 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.339 7.951 -8.840 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.505 6.992 -10.046 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.814 4.384 -8.608 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.274 7.911 -10.421 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.956 3.215 -9.157 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.413 6.740 -10.977 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.727 4.407 -10.335 1.00 0.00 H new ATOM 289 N PHE A 20 -0.578 8.359 -7.128 1.00 0.00 N ATOM 290 CA PHE A 20 0.379 9.351 -6.673 1.00 0.00 C ATOM 291 C PHE A 20 1.404 8.729 -5.721 1.00 0.00 C ATOM 292 O PHE A 20 2.597 9.006 -5.820 1.00 0.00 O ATOM 293 CB PHE A 20 -0.410 10.425 -5.921 1.00 0.00 C ATOM 294 CG PHE A 20 0.171 11.833 -6.057 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.496 12.002 -6.309 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.639 12.918 -5.923 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.035 13.309 -6.435 1.00 0.00 C ATOM 298 CE2 PHE A 20 -0.099 14.227 -6.047 1.00 0.00 C ATOM 299 CZ PHE A 20 1.226 14.394 -6.301 1.00 0.00 C ATOM 0 H PHE A 20 -1.555 8.642 -7.050 1.00 0.00 H new ATOM 0 HA PHE A 20 0.918 9.764 -7.526 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.437 10.430 -6.287 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.449 10.160 -4.865 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.139 11.141 -6.413 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.692 12.785 -5.723 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.088 13.442 -6.637 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.741 15.089 -5.939 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.636 15.388 -6.396 1.00 0.00 H new ATOM 308 N ALA A 21 0.897 7.897 -4.822 1.00 0.00 N ATOM 309 CA ALA A 21 1.754 7.233 -3.853 1.00 0.00 C ATOM 310 C ALA A 21 2.526 6.110 -4.548 1.00 0.00 C ATOM 311 O ALA A 21 3.709 5.907 -4.279 1.00 0.00 O ATOM 312 CB ALA A 21 0.904 6.721 -2.688 1.00 0.00 C ATOM 0 H ALA A 21 -0.094 7.668 -4.744 1.00 0.00 H new ATOM 0 HA ALA A 21 2.484 7.931 -3.443 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.545 6.223 -1.961 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.398 7.560 -2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.162 6.015 -3.061 1.00 0.00 H new ATOM 318 N GLU A 22 1.826 5.410 -5.429 1.00 0.00 N ATOM 319 CA GLU A 22 2.433 4.313 -6.163 1.00 0.00 C ATOM 320 C GLU A 22 3.484 4.845 -7.141 1.00 0.00 C ATOM 321 O GLU A 22 4.350 4.099 -7.592 1.00 0.00 O ATOM 322 CB GLU A 22 1.369 3.491 -6.896 1.00 0.00 C ATOM 323 CG GLU A 22 1.150 2.142 -6.210 1.00 0.00 C ATOM 324 CD GLU A 22 1.099 2.302 -4.689 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.514 3.314 -4.245 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.646 1.409 -4.005 1.00 0.00 O ATOM 0 H GLU A 22 0.845 5.581 -5.651 1.00 0.00 H new ATOM 0 HA GLU A 22 2.929 3.654 -5.450 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.431 4.046 -6.924 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.676 3.332 -7.930 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.220 1.697 -6.564 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.954 1.458 -6.480 1.00 0.00 H new ATOM 331 N ASP A 23 3.372 6.132 -7.438 1.00 0.00 N ATOM 332 CA ASP A 23 4.300 6.771 -8.353 1.00 0.00 C ATOM 333 C ASP A 23 5.466 7.365 -7.557 1.00 0.00 C ATOM 334 O ASP A 23 6.621 7.252 -7.964 1.00 0.00 O ATOM 335 CB ASP A 23 3.624 7.910 -9.120 1.00 0.00 C ATOM 336 CG ASP A 23 4.093 8.085 -10.564 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.889 7.132 -11.347 1.00 0.00 O ATOM 338 OD2 ASP A 23 4.645 9.168 -10.855 1.00 0.00 O ATOM 0 H ASP A 23 2.652 6.748 -7.061 1.00 0.00 H new ATOM 0 HA ASP A 23 4.648 6.018 -9.060 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.548 7.738 -9.122 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.797 8.842 -8.582 1.00 0.00 H new ATOM 342 N VAL A 24 5.120 7.984 -6.437 1.00 0.00 N ATOM 343 CA VAL A 24 6.123 8.595 -5.582 1.00 0.00 C ATOM 344 C VAL A 24 6.868 7.500 -4.815 1.00 0.00 C ATOM 345 O VAL A 24 6.369 6.991 -3.813 1.00 0.00 O ATOM 346 CB VAL A 24 5.467 9.629 -4.663 1.00 0.00 C ATOM 347 CG1 VAL A 24 4.649 8.944 -3.565 1.00 0.00 C ATOM 348 CG2 VAL A 24 6.513 10.569 -4.061 1.00 0.00 C ATOM 0 H VAL A 24 4.161 8.075 -6.103 1.00 0.00 H new ATOM 0 HA VAL A 24 6.860 9.132 -6.180 1.00 0.00 H new ATOM 0 HB VAL A 24 4.785 10.229 -5.265 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.193 9.700 -2.926 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.868 8.335 -4.020 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.303 8.309 -2.967 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.021 11.294 -3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.231 9.990 -3.480 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.034 11.094 -4.862 1.00 0.00 H new ATOM 358 N GLY A 25 8.050 7.173 -5.314 1.00 0.00 N ATOM 359 CA GLY A 25 8.869 6.150 -4.688 1.00 0.00 C ATOM 360 C GLY A 25 8.007 4.993 -4.178 1.00 0.00 C ATOM 361 O GLY A 25 8.361 4.331 -3.204 1.00 0.00 O ATOM 0 H GLY A 25 8.460 7.599 -6.145 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.600 5.775 -5.405 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.429 6.584 -3.859 1.00 0.00 H new ATOM 365 N SER A 26 6.890 4.785 -4.859 1.00 0.00 N ATOM 366 CA SER A 26 5.973 3.721 -4.488 1.00 0.00 C ATOM 367 C SER A 26 5.627 3.824 -3.000 1.00 0.00 C ATOM 368 O SER A 26 5.175 2.854 -2.396 1.00 0.00 O ATOM 369 CB SER A 26 6.568 2.347 -4.799 1.00 0.00 C ATOM 370 OG SER A 26 6.134 1.354 -3.875 1.00 0.00 O ATOM 0 H SER A 26 6.599 5.336 -5.667 1.00 0.00 H new ATOM 0 HA SER A 26 5.062 3.834 -5.076 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.285 2.050 -5.809 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.656 2.410 -4.778 1.00 0.00 H new ATOM 0 HG SER A 26 5.288 1.634 -3.467 1.00 0.00 H new