USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 143 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -1.3 K(o=-1.3,f=-4.5!) USER MOD Single : A 17 ASN : amide:sc= -0.0135 X(o=-0.014,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N ILE A 5 -9.862 -2.285 2.528 1.00 0.00 N ATOM 64 CA ILE A 5 -8.817 -2.252 1.518 1.00 0.00 C ATOM 65 C ILE A 5 -7.975 -0.988 1.702 1.00 0.00 C ATOM 66 O ILE A 5 -6.964 -0.807 1.025 1.00 0.00 O ATOM 67 CB ILE A 5 -9.419 -2.392 0.119 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.830 -3.599 -0.614 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.254 -1.099 -0.682 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.864 -4.235 -1.545 1.00 0.00 C ATOM 0 HA ILE A 5 -8.146 -3.102 1.637 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.489 -2.570 0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.959 -3.289 -1.191 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.486 -4.337 0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.691 -1.226 -1.673 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.759 -0.284 -0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.194 -0.865 -0.780 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.419 -5.090 -2.053 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.723 -4.566 -0.962 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.188 -3.502 -2.284 1.00 0.00 H new ATOM 82 N LYS A 6 -8.424 -0.145 2.621 1.00 0.00 N ATOM 83 CA LYS A 6 -7.726 1.097 2.902 1.00 0.00 C ATOM 84 C LYS A 6 -6.308 0.782 3.385 1.00 0.00 C ATOM 85 O LYS A 6 -5.351 1.444 2.986 1.00 0.00 O ATOM 86 CB LYS A 6 -8.532 1.956 3.879 1.00 0.00 C ATOM 87 CG LYS A 6 -7.858 3.312 4.100 1.00 0.00 C ATOM 88 CD LYS A 6 -8.566 4.102 5.203 1.00 0.00 C ATOM 89 CE LYS A 6 -9.962 4.539 4.755 1.00 0.00 C ATOM 90 NZ LYS A 6 -10.273 5.889 5.274 1.00 0.00 N ATOM 0 H LYS A 6 -9.263 -0.299 3.180 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.629 1.693 1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.540 2.105 3.492 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.630 1.435 4.831 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.812 3.163 4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.871 3.884 3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.644 3.489 6.101 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.973 4.978 5.465 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.018 4.540 3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.705 3.826 5.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.224 6.171 4.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.240 5.877 6.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.574 6.569 4.913 1.00 0.00 H new ATOM 104 N PRO A 7 -6.216 -0.257 4.259 1.00 0.00 N ATOM 105 CA PRO A 7 -4.932 -0.666 4.801 1.00 0.00 C ATOM 106 C PRO A 7 -4.115 -1.430 3.756 1.00 0.00 C ATOM 107 O PRO A 7 -2.897 -1.276 3.682 1.00 0.00 O ATOM 108 CB PRO A 7 -5.271 -1.508 6.020 1.00 0.00 C ATOM 109 CG PRO A 7 -6.724 -1.923 5.851 1.00 0.00 C ATOM 110 CD PRO A 7 -7.328 -1.063 4.753 1.00 0.00 C ATOM 0 HA PRO A 7 -4.303 0.180 5.079 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.621 -2.381 6.085 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.132 -0.938 6.939 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.792 -2.979 5.590 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.270 -1.790 6.785 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.755 -1.676 3.960 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.131 -0.435 5.139 1.00 0.00 H new ATOM 118 N LEU A 8 -4.819 -2.234 2.973 1.00 0.00 N ATOM 119 CA LEU A 8 -4.174 -3.022 1.936 1.00 0.00 C ATOM 120 C LEU A 8 -3.686 -2.090 0.824 1.00 0.00 C ATOM 121 O LEU A 8 -2.571 -2.245 0.326 1.00 0.00 O ATOM 122 CB LEU A 8 -5.108 -4.128 1.443 1.00 0.00 C ATOM 123 CG LEU A 8 -4.515 -5.537 1.399 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.957 -6.357 2.612 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.857 -6.235 0.080 1.00 0.00 C ATOM 0 H LEU A 8 -5.830 -2.357 3.036 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.297 -3.532 2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -5.988 -4.146 2.085 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.450 -3.868 0.441 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.429 -5.452 1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.521 -7.354 2.555 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.621 -5.866 3.525 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.044 -6.436 2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.423 -7.235 0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.940 -6.308 -0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.452 -5.659 -0.752 1.00 0.00 H new ATOM 137 N GLU A 9 -4.542 -1.144 0.470 1.00 0.00 N ATOM 138 CA GLU A 9 -4.211 -0.188 -0.573 1.00 0.00 C ATOM 139 C GLU A 9 -2.820 0.401 -0.331 1.00 0.00 C ATOM 140 O GLU A 9 -2.090 0.686 -1.280 1.00 0.00 O ATOM 141 CB GLU A 9 -5.267 0.916 -0.659 1.00 0.00 C ATOM 142 CG GLU A 9 -6.135 0.750 -1.908 1.00 0.00 C ATOM 143 CD GLU A 9 -5.992 1.954 -2.839 1.00 0.00 C ATOM 144 OE1 GLU A 9 -4.994 1.975 -3.591 1.00 0.00 O ATOM 145 OE2 GLU A 9 -6.885 2.828 -2.779 1.00 0.00 O ATOM 0 H GLU A 9 -5.465 -1.019 0.887 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.201 -0.711 -1.529 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.896 0.892 0.231 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.779 1.890 -0.678 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.848 -0.159 -2.437 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.179 0.633 -1.617 1.00 0.00 H new ATOM 153 N ASP A 10 -2.496 0.566 0.942 1.00 0.00 N ATOM 154 CA ASP A 10 -1.205 1.116 1.321 1.00 0.00 C ATOM 155 C ASP A 10 -0.093 0.253 0.722 1.00 0.00 C ATOM 156 O ASP A 10 0.747 0.748 -0.029 1.00 0.00 O ATOM 157 CB ASP A 10 -1.032 1.122 2.840 1.00 0.00 C ATOM 158 CG ASP A 10 -0.362 2.374 3.411 1.00 0.00 C ATOM 159 OD1 ASP A 10 -1.095 3.180 4.024 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.867 2.495 3.221 1.00 0.00 O ATOM 0 H ASP A 10 -3.105 0.329 1.725 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.153 2.139 0.949 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.013 1.010 3.302 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.443 0.251 3.127 1.00 0.00 H new ATOM 166 N LYS A 11 -0.121 -1.023 1.076 1.00 0.00 N ATOM 167 CA LYS A 11 0.873 -1.960 0.583 1.00 0.00 C ATOM 168 C LYS A 11 1.033 -1.780 -0.927 1.00 0.00 C ATOM 169 O LYS A 11 2.073 -2.118 -1.490 1.00 0.00 O ATOM 170 CB LYS A 11 0.517 -3.389 0.998 1.00 0.00 C ATOM 171 CG LYS A 11 1.289 -4.412 0.163 1.00 0.00 C ATOM 172 CD LYS A 11 2.793 -4.140 0.216 1.00 0.00 C ATOM 173 CE LYS A 11 3.501 -4.729 -1.006 1.00 0.00 C ATOM 174 NZ LYS A 11 4.604 -5.623 -0.585 1.00 0.00 N ATOM 0 H LYS A 11 -0.818 -1.430 1.700 1.00 0.00 H new ATOM 0 HA LYS A 11 1.844 -1.756 1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.744 -3.532 2.055 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.554 -3.550 0.877 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.084 -5.417 0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.946 -4.376 -0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.970 -3.065 0.260 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.212 -4.570 1.126 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.787 -5.284 -1.615 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.894 -3.925 -1.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.074 -6.014 -1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.293 -5.083 -0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.221 -6.400 -0.010 1.00 0.00 H new ATOM 188 N ILE A 12 -0.014 -1.248 -1.541 1.00 0.00 N ATOM 189 CA ILE A 12 -0.003 -1.019 -2.976 1.00 0.00 C ATOM 190 C ILE A 12 0.488 0.402 -3.258 1.00 0.00 C ATOM 191 O ILE A 12 1.187 0.638 -4.243 1.00 0.00 O ATOM 192 CB ILE A 12 -1.376 -1.326 -3.578 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.204 -2.203 -2.637 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.238 -1.949 -4.969 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.462 -2.721 -3.335 1.00 0.00 C ATOM 0 H ILE A 12 -0.875 -0.969 -1.071 1.00 0.00 H new ATOM 0 HA ILE A 12 0.694 -1.700 -3.465 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.914 -0.386 -3.698 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.602 -3.044 -2.294 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.484 -1.630 -1.753 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.228 -2.157 -5.374 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.715 -1.256 -5.628 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.673 -2.878 -4.897 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.032 -3.342 -2.644 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.074 -1.878 -3.655 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.178 -3.314 -4.205 1.00 0.00 H new ATOM 207 N LEU A 13 0.103 1.313 -2.376 1.00 0.00 N ATOM 208 CA LEU A 13 0.496 2.704 -2.517 1.00 0.00 C ATOM 209 C LEU A 13 1.956 2.864 -2.089 1.00 0.00 C ATOM 210 O LEU A 13 2.666 3.727 -2.604 1.00 0.00 O ATOM 211 CB LEU A 13 -0.471 3.613 -1.755 1.00 0.00 C ATOM 212 CG LEU A 13 0.130 4.409 -0.595 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.682 5.752 -1.078 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.884 4.581 0.537 1.00 0.00 C ATOM 0 H LEU A 13 -0.477 1.114 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 13 0.434 3.013 -3.560 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.911 4.316 -2.462 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.284 3.000 -1.366 1.00 0.00 H new ATOM 0 HG LEU A 13 0.969 3.842 -0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.103 6.297 -0.233 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.459 5.579 -1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.123 6.337 -1.523 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.430 5.150 1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.759 5.114 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.187 3.601 0.906 1.00 0.00 H new ATOM 226 N VAL A 14 2.362 2.018 -1.153 1.00 0.00 N ATOM 227 CA VAL A 14 3.724 2.055 -0.651 1.00 0.00 C ATOM 228 C VAL A 14 4.690 1.717 -1.788 1.00 0.00 C ATOM 229 O VAL A 14 5.625 2.471 -2.058 1.00 0.00 O ATOM 230 CB VAL A 14 3.864 1.119 0.550 1.00 0.00 C ATOM 231 CG1 VAL A 14 4.349 -0.265 0.114 1.00 0.00 C ATOM 232 CG2 VAL A 14 4.795 1.718 1.607 1.00 0.00 C ATOM 0 H VAL A 14 1.771 1.303 -0.729 1.00 0.00 H new ATOM 0 HA VAL A 14 3.974 3.055 -0.297 1.00 0.00 H new ATOM 0 HB VAL A 14 2.878 1.002 0.999 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.440 -0.911 0.988 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.633 -0.698 -0.584 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.320 -0.174 -0.372 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.877 1.032 2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.782 1.879 1.173 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.390 2.670 1.951 1.00 0.00 H new ATOM 242 N GLN A 15 4.433 0.584 -2.425 1.00 0.00 N ATOM 243 CA GLN A 15 5.269 0.137 -3.526 1.00 0.00 C ATOM 244 C GLN A 15 5.350 1.220 -4.603 1.00 0.00 C ATOM 245 O GLN A 15 6.386 1.383 -5.247 1.00 0.00 O ATOM 246 CB GLN A 15 4.749 -1.178 -4.109 1.00 0.00 C ATOM 247 CG GLN A 15 5.891 -2.174 -4.317 1.00 0.00 C ATOM 248 CD GLN A 15 6.518 -2.009 -5.704 1.00 0.00 C ATOM 249 OE1 GLN A 15 6.543 -0.932 -6.277 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.021 -3.132 -6.208 1.00 0.00 N ATOM 0 H GLN A 15 3.657 -0.038 -2.199 1.00 0.00 H new ATOM 0 HA GLN A 15 6.274 -0.045 -3.144 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.004 -1.608 -3.439 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.251 -0.987 -5.059 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.652 -2.026 -3.550 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.516 -3.191 -4.202 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.966 -4.000 -5.675 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.461 -3.126 -7.128 1.00 0.00 H new ATOM 259 N ALA A 16 4.246 1.932 -4.767 1.00 0.00 N ATOM 260 CA ALA A 16 4.179 2.995 -5.756 1.00 0.00 C ATOM 261 C ALA A 16 5.271 4.026 -5.463 1.00 0.00 C ATOM 262 O ALA A 16 5.953 4.488 -6.377 1.00 0.00 O ATOM 263 CB ALA A 16 2.779 3.611 -5.749 1.00 0.00 C ATOM 0 H ALA A 16 3.389 1.794 -4.231 1.00 0.00 H new ATOM 0 HA ALA A 16 4.357 2.601 -6.757 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.729 4.408 -6.491 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.043 2.844 -5.990 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.567 4.020 -4.761 1.00 0.00 H new ATOM 269 N ASN A 17 5.403 4.356 -4.187 1.00 0.00 N ATOM 270 CA ASN A 17 6.400 5.323 -3.763 1.00 0.00 C ATOM 271 C ASN A 17 7.733 4.608 -3.532 1.00 0.00 C ATOM 272 O ASN A 17 8.756 4.997 -4.094 1.00 0.00 O ATOM 273 CB ASN A 17 5.992 5.998 -2.453 1.00 0.00 C ATOM 274 CG ASN A 17 6.401 7.473 -2.443 1.00 0.00 C ATOM 275 OD1 ASN A 17 7.322 7.883 -1.756 1.00 0.00 O ATOM 276 ND2 ASN A 17 5.668 8.242 -3.243 1.00 0.00 N ATOM 0 H ASN A 17 4.835 3.970 -3.432 1.00 0.00 H new ATOM 0 HA ASN A 17 6.490 6.078 -4.544 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.914 5.915 -2.318 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.459 5.482 -1.614 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.863 9.241 -3.309 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.911 7.833 -3.791 1.00 0.00 H new ATOM 283 N GLU A 18 7.677 3.575 -2.703 1.00 0.00 N ATOM 284 CA GLU A 18 8.867 2.802 -2.390 1.00 0.00 C ATOM 285 C GLU A 18 9.540 2.319 -3.677 1.00 0.00 C ATOM 286 O GLU A 18 10.700 1.913 -3.661 1.00 0.00 O ATOM 287 CB GLU A 18 8.529 1.625 -1.473 1.00 0.00 C ATOM 288 CG GLU A 18 8.920 1.930 -0.025 1.00 0.00 C ATOM 289 CD GLU A 18 9.984 0.950 0.474 1.00 0.00 C ATOM 290 OE1 GLU A 18 11.119 1.033 -0.042 1.00 0.00 O ATOM 291 OE2 GLU A 18 9.637 0.138 1.360 1.00 0.00 O ATOM 0 H GLU A 18 6.827 3.256 -2.239 1.00 0.00 H new ATOM 0 HA GLU A 18 9.566 3.446 -1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.462 1.411 -1.528 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.051 0.731 -1.814 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.298 2.950 0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.039 1.871 0.613 1.00 0.00 H new ATOM 299 N ALA A 19 8.780 2.378 -4.762 1.00 0.00 N ATOM 300 CA ALA A 19 9.289 1.951 -6.055 1.00 0.00 C ATOM 301 C ALA A 19 10.412 2.892 -6.492 1.00 0.00 C ATOM 302 O ALA A 19 11.446 2.445 -6.985 1.00 0.00 O ATOM 303 CB ALA A 19 8.140 1.905 -7.065 1.00 0.00 C ATOM 0 H ALA A 19 7.817 2.715 -4.772 1.00 0.00 H new ATOM 0 HA ALA A 19 9.708 0.947 -5.991 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.521 1.585 -8.035 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.382 1.201 -6.722 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.698 2.897 -7.158 1.00 0.00 H new ATOM 309 N GLU A 20 10.172 4.181 -6.296 1.00 0.00 N ATOM 310 CA GLU A 20 11.151 5.190 -6.664 1.00 0.00 C ATOM 311 C GLU A 20 12.265 5.254 -5.618 1.00 0.00 C ATOM 312 O GLU A 20 13.393 4.842 -5.881 1.00 0.00 O ATOM 313 CB GLU A 20 10.489 6.557 -6.845 1.00 0.00 C ATOM 314 CG GLU A 20 11.455 7.554 -7.487 1.00 0.00 C ATOM 315 CD GLU A 20 10.881 8.972 -7.455 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.205 9.289 -6.453 1.00 0.00 O ATOM 317 OE2 GLU A 20 11.130 9.707 -8.435 1.00 0.00 O ATOM 0 H GLU A 20 9.313 4.549 -5.887 1.00 0.00 H new ATOM 0 HA GLU A 20 11.592 4.908 -7.620 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.600 6.455 -7.467 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.159 6.936 -5.878 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.409 7.532 -6.960 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.653 7.261 -8.518 1.00 0.00 H new ATOM 325 N THR A 21 11.910 5.777 -4.452 1.00 0.00 N ATOM 326 CA THR A 21 12.866 5.900 -3.366 1.00 0.00 C ATOM 327 C THR A 21 13.818 4.703 -3.352 1.00 0.00 C ATOM 328 O THR A 21 13.462 3.618 -3.811 1.00 0.00 O ATOM 329 CB THR A 21 12.081 6.067 -2.062 1.00 0.00 C ATOM 330 OG1 THR A 21 12.404 7.385 -1.629 1.00 0.00 O ATOM 331 CG2 THR A 21 12.607 5.166 -0.943 1.00 0.00 C ATOM 0 H THR A 21 10.974 6.120 -4.237 1.00 0.00 H new ATOM 0 HA THR A 21 13.500 6.777 -3.497 1.00 0.00 H new ATOM 0 HB THR A 21 11.029 5.846 -2.241 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.936 7.578 -0.790 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.016 5.323 -0.041 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.530 4.123 -1.250 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.650 5.409 -0.740 1.00 0.00 H new