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= 0 X(o=0,f=-0.26) USER MOD Single : A 17 ASN : amide:sc=-0.00383 X(o=-0.0038,f=-0.0037) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.14 USER MOD ----------------------------------------------------------------- ATOM 63 N ILE A 5 -9.894 -2.140 2.415 1.00 0.00 N ATOM 64 CA ILE A 5 -8.837 -2.120 1.419 1.00 0.00 C ATOM 65 C ILE A 5 -7.954 -0.891 1.642 1.00 0.00 C ATOM 66 O ILE A 5 -6.939 -0.720 0.969 1.00 0.00 O ATOM 67 CB ILE A 5 -9.426 -2.206 0.010 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.889 -3.431 -0.734 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.183 -0.911 -0.766 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.930 -3.975 -1.717 1.00 0.00 C ATOM 0 HA ILE A 5 -8.197 -2.996 1.526 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.505 -2.330 0.097 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.979 -3.164 -1.272 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.619 -4.207 -0.018 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.612 -0.999 -1.764 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.653 -0.079 -0.241 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.111 -0.731 -0.846 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.524 -4.845 -2.233 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.829 -4.263 -1.172 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.179 -3.204 -2.447 1.00 0.00 H new ATOM 82 N LYS A 6 -8.373 -0.065 2.590 1.00 0.00 N ATOM 83 CA LYS A 6 -7.634 1.144 2.910 1.00 0.00 C ATOM 84 C LYS A 6 -6.227 0.767 3.379 1.00 0.00 C ATOM 85 O LYS A 6 -5.250 1.410 3.000 1.00 0.00 O ATOM 86 CB LYS A 6 -8.410 1.996 3.917 1.00 0.00 C ATOM 87 CG LYS A 6 -7.690 3.318 4.186 1.00 0.00 C ATOM 88 CD LYS A 6 -8.398 4.115 5.284 1.00 0.00 C ATOM 89 CE LYS A 6 -8.255 3.424 6.641 1.00 0.00 C ATOM 90 NZ LYS A 6 -8.096 4.426 7.719 1.00 0.00 N ATOM 0 H LYS A 6 -9.215 -0.210 3.147 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.519 1.766 2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.412 2.194 3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.528 1.445 4.850 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.659 3.121 4.482 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.652 3.908 3.270 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.978 5.120 5.337 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.454 4.223 5.036 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.133 2.808 6.836 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.393 2.757 6.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.000 3.940 8.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.245 4.997 7.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.931 5.046 7.742 1.00 0.00 H new ATOM 104 N PRO A 7 -6.168 -0.302 4.217 1.00 0.00 N ATOM 105 CA PRO A 7 -4.897 -0.772 4.741 1.00 0.00 C ATOM 106 C PRO A 7 -4.107 -1.526 3.670 1.00 0.00 C ATOM 107 O PRO A 7 -2.884 -1.411 3.599 1.00 0.00 O ATOM 108 CB PRO A 7 -5.261 -1.643 5.933 1.00 0.00 C ATOM 109 CG PRO A 7 -6.726 -2.005 5.753 1.00 0.00 C ATOM 110 CD PRO A 7 -7.304 -1.088 4.687 1.00 0.00 C ATOM 0 HA PRO A 7 -4.241 0.043 5.045 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.639 -2.538 5.967 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.103 -1.109 6.870 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.828 -3.049 5.455 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.267 -1.887 6.692 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.753 -1.659 3.875 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.086 -0.448 5.097 1.00 0.00 H new ATOM 118 N LEU A 8 -4.838 -2.279 2.861 1.00 0.00 N ATOM 119 CA LEU A 8 -4.220 -3.051 1.797 1.00 0.00 C ATOM 120 C LEU A 8 -3.700 -2.098 0.718 1.00 0.00 C ATOM 121 O LEU A 8 -2.591 -2.273 0.213 1.00 0.00 O ATOM 122 CB LEU A 8 -5.193 -4.107 1.267 1.00 0.00 C ATOM 123 CG LEU A 8 -4.648 -5.534 1.172 1.00 0.00 C ATOM 124 CD1 LEU A 8 -5.134 -6.385 2.346 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.997 -6.165 -0.178 1.00 0.00 C ATOM 0 H LEU A 8 -5.852 -2.371 2.921 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.361 -3.604 2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.073 -4.117 1.911 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.527 -3.800 0.276 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.561 -5.490 1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.733 -7.394 2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.793 -5.942 3.282 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.223 -6.426 2.339 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.598 -7.179 -0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.080 -6.196 -0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.561 -5.570 -0.981 1.00 0.00 H new ATOM 137 N GLU A 9 -4.523 -1.112 0.397 1.00 0.00 N ATOM 138 CA GLU A 9 -4.159 -0.132 -0.612 1.00 0.00 C ATOM 139 C GLU A 9 -2.760 0.421 -0.335 1.00 0.00 C ATOM 140 O GLU A 9 -2.007 0.708 -1.265 1.00 0.00 O ATOM 141 CB GLU A 9 -5.191 0.996 -0.678 1.00 0.00 C ATOM 142 CG GLU A 9 -6.055 0.876 -1.935 1.00 0.00 C ATOM 143 CD GLU A 9 -5.881 2.100 -2.837 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.924 2.669 -3.229 1.00 0.00 O ATOM 145 OE2 GLU A 9 -4.711 2.438 -3.117 1.00 0.00 O ATOM 0 H GLU A 9 -5.441 -0.970 0.818 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.147 -0.627 -1.583 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.825 0.966 0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.682 1.960 -0.673 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.783 -0.026 -2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.103 0.774 -1.652 1.00 0.00 H new ATOM 153 N ASP A 10 -2.454 0.554 0.947 1.00 0.00 N ATOM 154 CA ASP A 10 -1.159 1.067 1.358 1.00 0.00 C ATOM 155 C ASP A 10 -0.054 0.197 0.754 1.00 0.00 C ATOM 156 O ASP A 10 0.817 0.697 0.046 1.00 0.00 O ATOM 157 CB ASP A 10 -1.009 1.031 2.880 1.00 0.00 C ATOM 158 CG ASP A 10 0.344 1.511 3.409 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.658 2.697 3.171 1.00 0.00 O ATOM 160 OD2 ASP A 10 1.034 0.680 4.039 1.00 0.00 O ATOM 0 H ASP A 10 -3.081 0.315 1.715 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.081 2.098 1.012 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.793 1.646 3.322 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.174 0.009 3.222 1.00 0.00 H new ATOM 166 N LYS A 11 -0.129 -1.091 1.057 1.00 0.00 N ATOM 167 CA LYS A 11 0.852 -2.036 0.553 1.00 0.00 C ATOM 168 C LYS A 11 1.050 -1.809 -0.947 1.00 0.00 C ATOM 169 O LYS A 11 2.088 -2.164 -1.502 1.00 0.00 O ATOM 170 CB LYS A 11 0.451 -3.468 0.910 1.00 0.00 C ATOM 171 CG LYS A 11 1.214 -4.482 0.055 1.00 0.00 C ATOM 172 CD LYS A 11 2.723 -4.252 0.148 1.00 0.00 C ATOM 173 CE LYS A 11 3.441 -4.813 -1.081 1.00 0.00 C ATOM 174 NZ LYS A 11 4.471 -5.795 -0.677 1.00 0.00 N ATOM 0 H LYS A 11 -0.854 -1.502 1.645 1.00 0.00 H new ATOM 0 HA LYS A 11 1.818 -1.872 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.652 -3.653 1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.621 -3.596 0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.976 -5.493 0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.894 -4.401 -0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.927 -3.185 0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.112 -4.727 1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.719 -5.287 -1.746 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.905 -4.001 -1.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.948 -6.166 -1.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.169 -5.332 -0.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.021 -6.579 -0.163 1.00 0.00 H new ATOM 188 N ILE A 12 0.035 -1.217 -1.562 1.00 0.00 N ATOM 189 CA ILE A 12 0.084 -0.938 -2.988 1.00 0.00 C ATOM 190 C ILE A 12 0.564 0.498 -3.205 1.00 0.00 C ATOM 191 O ILE A 12 1.270 0.780 -4.172 1.00 0.00 O ATOM 192 CB ILE A 12 -1.267 -1.241 -3.639 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.122 -2.134 -2.738 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.081 -1.843 -5.033 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.364 -2.634 -3.480 1.00 0.00 C ATOM 0 H ILE A 12 -0.825 -0.923 -1.099 1.00 0.00 H new ATOM 0 HA ILE A 12 0.803 -1.592 -3.481 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.805 -0.301 -3.764 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.531 -2.984 -2.397 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.424 -1.578 -1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.057 -2.049 -5.473 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.539 -1.139 -5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.514 -2.771 -4.956 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.954 -3.266 -2.817 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.965 -1.782 -3.799 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.059 -3.210 -4.354 1.00 0.00 H new ATOM 207 N LEU A 13 0.162 1.368 -2.290 1.00 0.00 N ATOM 208 CA LEU A 13 0.542 2.767 -2.371 1.00 0.00 C ATOM 209 C LEU A 13 2.008 2.918 -1.958 1.00 0.00 C ATOM 210 O LEU A 13 2.720 3.770 -2.485 1.00 0.00 O ATOM 211 CB LEU A 13 -0.419 3.632 -1.552 1.00 0.00 C ATOM 212 CG LEU A 13 0.190 4.361 -0.352 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.733 5.730 -0.762 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.816 4.462 0.797 1.00 0.00 C ATOM 0 H LEU A 13 -0.423 1.130 -1.489 1.00 0.00 H new ATOM 0 HA LEU A 13 0.461 3.124 -3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.863 4.374 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.230 2.999 -1.193 1.00 0.00 H new ATOM 0 HG LEU A 13 1.035 3.776 0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.160 6.228 0.109 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.504 5.603 -1.522 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.078 6.337 -1.165 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.358 4.984 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.695 5.013 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.112 3.461 1.110 1.00 0.00 H new ATOM 226 N VAL A 14 2.414 2.077 -1.019 1.00 0.00 N ATOM 227 CA VAL A 14 3.782 2.106 -0.528 1.00 0.00 C ATOM 228 C VAL A 14 4.735 1.743 -1.669 1.00 0.00 C ATOM 229 O VAL A 14 5.630 2.517 -2.005 1.00 0.00 O ATOM 230 CB VAL A 14 3.923 1.184 0.684 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.368 1.156 1.185 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.963 1.596 1.801 1.00 0.00 C ATOM 0 H VAL A 14 1.820 1.371 -0.585 1.00 0.00 H new ATOM 0 HA VAL A 14 4.045 3.108 -0.189 1.00 0.00 H new ATOM 0 HB VAL A 14 3.657 0.175 0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.441 0.493 2.047 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.021 0.793 0.392 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.673 2.162 1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.084 0.924 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.183 2.617 2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.937 1.541 1.438 1.00 0.00 H new ATOM 242 N GLN A 15 4.510 0.566 -2.234 1.00 0.00 N ATOM 243 CA GLN A 15 5.337 0.092 -3.330 1.00 0.00 C ATOM 244 C GLN A 15 5.364 1.123 -4.460 1.00 0.00 C ATOM 245 O GLN A 15 6.385 1.293 -5.126 1.00 0.00 O ATOM 246 CB GLN A 15 4.848 -1.266 -3.839 1.00 0.00 C ATOM 247 CG GLN A 15 6.018 -2.231 -4.037 1.00 0.00 C ATOM 248 CD GLN A 15 5.588 -3.456 -4.846 1.00 0.00 C ATOM 249 OE1 GLN A 15 5.048 -4.418 -4.326 1.00 0.00 O ATOM 250 NE2 GLN A 15 5.857 -3.367 -6.146 1.00 0.00 N ATOM 0 H GLN A 15 3.767 -0.073 -1.953 1.00 0.00 H new ATOM 0 HA GLN A 15 6.354 -0.040 -2.960 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.138 -1.690 -3.129 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.316 -1.135 -4.782 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.833 -1.720 -4.550 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.401 -2.548 -3.067 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.311 -2.532 -6.517 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.609 -4.133 -6.772 1.00 0.00 H new ATOM 259 N ALA A 16 4.231 1.784 -4.642 1.00 0.00 N ATOM 260 CA ALA A 16 4.112 2.795 -5.680 1.00 0.00 C ATOM 261 C ALA A 16 5.173 3.874 -5.458 1.00 0.00 C ATOM 262 O ALA A 16 5.824 4.313 -6.404 1.00 0.00 O ATOM 263 CB ALA A 16 2.692 3.362 -5.679 1.00 0.00 C ATOM 0 H ALA A 16 3.387 1.640 -4.088 1.00 0.00 H new ATOM 0 HA ALA A 16 4.287 2.359 -6.664 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.602 4.120 -6.457 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.980 2.559 -5.870 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.480 3.811 -4.709 1.00 0.00 H new ATOM 269 N ASN A 17 5.312 4.273 -4.202 1.00 0.00 N ATOM 270 CA ASN A 17 6.282 5.293 -3.844 1.00 0.00 C ATOM 271 C ASN A 17 7.642 4.636 -3.601 1.00 0.00 C ATOM 272 O ASN A 17 8.642 5.030 -4.199 1.00 0.00 O ATOM 273 CB ASN A 17 5.871 6.018 -2.560 1.00 0.00 C ATOM 274 CG ASN A 17 6.224 7.504 -2.634 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.660 8.267 -3.402 1.00 0.00 O ATOM 276 ND2 ASN A 17 7.187 7.874 -1.793 1.00 0.00 N ATOM 0 H ASN A 17 4.769 3.908 -3.420 1.00 0.00 H new ATOM 0 HA ASN A 17 6.334 6.010 -4.663 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.799 5.903 -2.400 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.372 5.564 -1.705 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.494 8.846 -1.765 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.618 7.185 -1.176 1.00 0.00 H new ATOM 283 N GLU A 18 7.635 3.645 -2.721 1.00 0.00 N ATOM 284 CA GLU A 18 8.855 2.928 -2.391 1.00 0.00 C ATOM 285 C GLU A 18 9.524 2.405 -3.664 1.00 0.00 C ATOM 286 O GLU A 18 10.699 2.042 -3.648 1.00 0.00 O ATOM 287 CB GLU A 18 8.573 1.787 -1.411 1.00 0.00 C ATOM 288 CG GLU A 18 8.980 2.174 0.012 1.00 0.00 C ATOM 289 CD GLU A 18 10.086 1.256 0.535 1.00 0.00 C ATOM 290 OE1 GLU A 18 11.253 1.702 0.506 1.00 0.00 O ATOM 291 OE2 GLU A 18 9.740 0.131 0.952 1.00 0.00 O ATOM 0 H GLU A 18 6.803 3.322 -2.226 1.00 0.00 H new ATOM 0 HA GLU A 18 9.540 3.621 -1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.512 1.536 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.118 0.895 -1.719 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.324 3.208 0.027 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.113 2.116 0.670 1.00 0.00 H new ATOM 299 N ALA A 19 8.747 2.383 -4.737 1.00 0.00 N ATOM 300 CA ALA A 19 9.250 1.911 -6.016 1.00 0.00 C ATOM 301 C ALA A 19 10.333 2.867 -6.518 1.00 0.00 C ATOM 302 O ALA A 19 11.373 2.431 -7.007 1.00 0.00 O ATOM 303 CB ALA A 19 8.088 1.775 -7.002 1.00 0.00 C ATOM 0 H ALA A 19 7.773 2.684 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 19 9.705 0.926 -5.910 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.465 1.421 -7.962 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.361 1.062 -6.612 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.609 2.745 -7.136 1.00 0.00 H new ATOM 309 N GLU A 20 10.051 4.155 -6.380 1.00 0.00 N ATOM 310 CA GLU A 20 10.988 5.177 -6.814 1.00 0.00 C ATOM 311 C GLU A 20 12.118 5.328 -5.793 1.00 0.00 C ATOM 312 O GLU A 20 13.256 4.942 -6.059 1.00 0.00 O ATOM 313 CB GLU A 20 10.276 6.511 -7.046 1.00 0.00 C ATOM 314 CG GLU A 20 11.197 7.508 -7.751 1.00 0.00 C ATOM 315 CD GLU A 20 10.545 8.890 -7.836 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.487 9.422 -8.965 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.122 9.384 -6.768 1.00 0.00 O ATOM 0 H GLU A 20 9.187 4.514 -5.974 1.00 0.00 H new ATOM 0 HA GLU A 20 11.422 4.865 -7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.381 6.350 -7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.950 6.924 -6.092 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.142 7.580 -7.212 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.429 7.149 -8.754 1.00 0.00 H new ATOM 325 N THR A 21 11.765 5.891 -4.647 1.00 0.00 N ATOM 326 CA THR A 21 12.735 6.099 -3.586 1.00 0.00 C ATOM 327 C THR A 21 13.502 4.805 -3.304 1.00 0.00 C ATOM 328 O THR A 21 13.272 3.788 -3.956 1.00 0.00 O ATOM 329 CB THR A 21 11.990 6.641 -2.364 1.00 0.00 C ATOM 330 OG1 THR A 21 10.899 7.371 -2.919 1.00 0.00 O ATOM 331 CG2 THR A 21 12.798 7.698 -1.607 1.00 0.00 C ATOM 0 H THR A 21 10.821 6.210 -4.430 1.00 0.00 H new ATOM 0 HA THR A 21 13.489 6.831 -3.877 1.00 0.00 H new ATOM 0 HB THR A 21 11.748 5.818 -1.691 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.361 7.756 -2.196 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.224 8.049 -0.749 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.735 7.261 -1.262 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.011 8.537 -2.270 1.00 0.00 H new