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= -0.0721 K(o=-0.072,f=-2.7!) USER MOD Single : A 17 ASN : amide:sc= -0.212 K(o=-0.21,f=-2.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 63 N ILE A 5 -9.886 -2.147 2.425 1.00 0.00 N ATOM 64 CA ILE A 5 -8.837 -2.120 1.418 1.00 0.00 C ATOM 65 C ILE A 5 -7.955 -0.890 1.642 1.00 0.00 C ATOM 66 O ILE A 5 -6.940 -0.721 0.969 1.00 0.00 O ATOM 67 CB ILE A 5 -9.441 -2.198 0.015 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.892 -3.403 -0.752 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.227 -0.888 -0.747 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.665 -4.675 -0.399 1.00 0.00 C ATOM 0 HA ILE A 5 -8.194 -2.995 1.512 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.517 -2.342 0.113 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.959 -3.218 -1.824 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.836 -3.538 -0.517 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.666 -0.970 -1.741 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.704 -0.070 -0.206 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.159 -0.690 -0.837 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.255 -5.517 -0.957 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.575 -4.870 0.670 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.716 -4.546 -0.657 1.00 0.00 H new ATOM 82 N LYS A 6 -8.374 -0.064 2.589 1.00 0.00 N ATOM 83 CA LYS A 6 -7.634 1.145 2.909 1.00 0.00 C ATOM 84 C LYS A 6 -6.227 0.768 3.377 1.00 0.00 C ATOM 85 O LYS A 6 -5.250 1.411 3.000 1.00 0.00 O ATOM 86 CB LYS A 6 -8.410 1.997 3.916 1.00 0.00 C ATOM 87 CG LYS A 6 -7.685 3.317 4.191 1.00 0.00 C ATOM 88 CD LYS A 6 -8.443 4.153 5.223 1.00 0.00 C ATOM 89 CE LYS A 6 -8.531 3.421 6.564 1.00 0.00 C ATOM 90 NZ LYS A 6 -8.567 4.390 7.682 1.00 0.00 N ATOM 0 H LYS A 6 -9.217 -0.208 3.145 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.519 1.767 2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.410 2.200 3.532 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.533 1.444 4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.677 3.114 4.552 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.584 3.881 3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.941 5.111 5.360 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.446 4.368 4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.425 2.797 6.587 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.675 2.756 6.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.627 3.877 8.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.702 4.968 7.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.397 5.008 7.579 1.00 0.00 H new ATOM 104 N PRO A 7 -6.168 -0.302 4.216 1.00 0.00 N ATOM 105 CA PRO A 7 -4.898 -0.772 4.741 1.00 0.00 C ATOM 106 C PRO A 7 -4.107 -1.525 3.668 1.00 0.00 C ATOM 107 O PRO A 7 -2.884 -1.410 3.597 1.00 0.00 O ATOM 108 CB PRO A 7 -5.262 -1.643 5.931 1.00 0.00 C ATOM 109 CG PRO A 7 -6.728 -2.004 5.751 1.00 0.00 C ATOM 110 CD PRO A 7 -7.306 -1.088 4.685 1.00 0.00 C ATOM 0 HA PRO A 7 -4.242 0.043 5.047 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.641 -2.538 5.964 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.103 -1.110 6.868 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.830 -3.048 5.454 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.268 -1.885 6.690 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.755 -1.659 3.872 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.088 -0.448 5.094 1.00 0.00 H new ATOM 118 N LEU A 8 -4.838 -2.280 2.860 1.00 0.00 N ATOM 119 CA LEU A 8 -4.221 -3.051 1.795 1.00 0.00 C ATOM 120 C LEU A 8 -3.700 -2.099 0.717 1.00 0.00 C ATOM 121 O LEU A 8 -2.591 -2.274 0.212 1.00 0.00 O ATOM 122 CB LEU A 8 -5.193 -4.106 1.266 1.00 0.00 C ATOM 123 CG LEU A 8 -4.648 -5.533 1.170 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.970 -6.328 2.438 1.00 0.00 C ATOM 125 CD2 LEU A 8 -5.160 -6.233 -0.090 1.00 0.00 C ATOM 0 H LEU A 8 -5.852 -2.374 2.922 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.362 -3.604 2.174 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.072 -4.117 1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.528 -3.799 0.275 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.562 -5.479 1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.572 -7.338 2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.517 -5.838 3.300 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.051 -6.375 2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.757 -7.245 -0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.249 -6.276 -0.065 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.839 -5.677 -0.971 1.00 0.00 H new ATOM 137 N GLU A 9 -4.524 -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 -2.006 0.708 -1.264 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 0.877 -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 -5.355 1.911 -3.956 1.00 0.00 O ATOM 145 OE2 GLU A 9 -6.278 3.198 -2.389 1.00 0.00 O ATOM 0 H GLU A 9 -5.442 -0.970 0.818 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.146 -0.627 -1.583 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.825 0.965 0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.682 1.960 -0.672 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.784 -0.025 -2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.103 0.775 -1.652 1.00 0.00 H new ATOM 153 N ASP A 10 -2.455 0.554 0.948 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 -0.055 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 1.030 2.881 1.00 0.00 C ATOM 158 CG ASP A 10 -0.216 2.193 3.481 1.00 0.00 C ATOM 159 OD1 ASP A 10 1.024 2.055 3.555 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.867 3.193 3.852 1.00 0.00 O ATOM 0 H ASP A 10 -3.082 0.316 1.716 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.080 2.098 1.012 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.003 1.018 3.329 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.522 0.096 3.161 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 0.853 -2.036 0.552 1.00 0.00 C ATOM 168 C LYS A 11 1.050 -1.808 -0.948 1.00 0.00 C ATOM 169 O LYS A 11 2.089 -2.164 -1.502 1.00 0.00 O ATOM 170 CB LYS A 11 0.451 -3.468 0.909 1.00 0.00 C ATOM 171 CG LYS A 11 1.214 -4.482 0.053 1.00 0.00 C ATOM 172 CD LYS A 11 2.724 -4.251 0.147 1.00 0.00 C ATOM 173 CE LYS A 11 3.441 -4.812 -1.083 1.00 0.00 C ATOM 174 NZ LYS A 11 4.504 -5.758 -0.677 1.00 0.00 N ATOM 0 H LYS A 11 -0.853 -1.502 1.646 1.00 0.00 H new ATOM 0 HA LYS A 11 1.819 -1.873 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.652 -3.653 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.621 -3.596 0.761 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.976 -5.494 0.382 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.894 -4.401 -0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.928 -3.184 0.236 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.113 -4.726 1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.724 -5.317 -1.730 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.874 -3.996 -1.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.980 -6.129 -1.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.197 -5.265 -0.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.083 -6.545 -0.144 1.00 0.00 H new ATOM 188 N ILE A 12 0.036 -1.217 -1.562 1.00 0.00 N ATOM 189 CA ILE A 12 0.084 -0.937 -2.988 1.00 0.00 C ATOM 190 C ILE A 12 0.564 0.499 -3.205 1.00 0.00 C ATOM 191 O ILE A 12 1.271 0.781 -4.172 1.00 0.00 O ATOM 192 CB ILE A 12 -1.267 -1.240 -3.639 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.123 -2.133 -2.738 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.080 -1.842 -5.033 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.364 -2.632 -3.481 1.00 0.00 C ATOM 0 H ILE A 12 -0.824 -0.924 -1.099 1.00 0.00 H new ATOM 0 HA ILE A 12 0.803 -1.591 -3.481 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.805 -0.300 -3.763 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.533 -2.983 -2.396 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.425 -1.577 -1.850 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.055 -2.048 -5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.538 -1.137 -5.664 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.513 -2.770 -4.956 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.955 -3.264 -2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.964 -1.780 -3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.058 -3.208 -4.354 1.00 0.00 H new ATOM 207 N LEU A 13 0.161 1.369 -2.291 1.00 0.00 N ATOM 208 CA LEU A 13 0.542 2.768 -2.370 1.00 0.00 C ATOM 209 C LEU A 13 2.008 2.919 -1.958 1.00 0.00 C ATOM 210 O LEU A 13 2.721 3.771 -2.485 1.00 0.00 O ATOM 211 CB LEU A 13 -0.419 3.633 -1.551 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 0.734 5.731 -0.760 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 -0.426 1.132 -1.491 1.00 0.00 H new ATOM 0 HA LEU A 13 0.461 3.126 -3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.863 4.375 -2.214 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.231 3.000 -1.192 1.00 0.00 H new ATOM 0 HG LEU A 13 1.035 3.775 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.161 6.227 0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.505 5.605 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.076 6.339 -1.163 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 -1.113 3.461 1.110 1.00 0.00 H new ATOM 226 N VAL A 14 2.413 2.077 -1.018 1.00 0.00 N ATOM 227 CA VAL A 14 3.781 2.106 -0.528 1.00 0.00 C ATOM 228 C VAL A 14 4.735 1.744 -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 3.922 1.184 0.684 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.367 1.157 1.187 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.961 1.596 1.801 1.00 0.00 C ATOM 0 H VAL A 14 1.819 1.371 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 14 4.044 3.108 -0.190 1.00 0.00 H new ATOM 0 HB VAL A 14 3.657 0.174 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.440 0.494 2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.021 0.795 0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.670 2.163 1.476 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.082 0.924 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.181 2.617 2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.935 1.540 1.437 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 0.091 -3.330 1.00 0.00 C ATOM 244 C GLN A 15 5.365 1.123 -4.459 1.00 0.00 C ATOM 245 O GLN A 15 6.385 1.294 -5.125 1.00 0.00 O ATOM 246 CB GLN A 15 4.848 -1.265 -3.839 1.00 0.00 C ATOM 247 CG GLN A 15 6.019 -2.232 -4.035 1.00 0.00 C ATOM 248 CD GLN A 15 6.492 -2.228 -5.491 1.00 0.00 C ATOM 249 OE1 GLN A 15 6.182 -1.342 -6.270 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.261 -3.265 -5.812 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 -0.043 -2.960 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.137 -1.689 -3.130 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.318 -1.134 -4.782 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.843 -1.949 -3.380 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.716 -3.239 -3.750 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.482 -3.972 -5.111 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.629 -3.353 -6.759 1.00 0.00 H new ATOM 259 N ALA A 16 4.230 1.784 -4.641 1.00 0.00 N ATOM 260 CA ALA A 16 4.112 2.794 -5.680 1.00 0.00 C ATOM 261 C ALA A 16 5.172 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 2.691 3.363 -5.678 1.00 0.00 C ATOM 0 H ALA A 16 3.385 1.640 -4.087 1.00 0.00 H new ATOM 0 HA ALA A 16 4.288 2.357 -6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.601 4.120 -6.457 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.561 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.481 3.813 -4.708 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 5.294 -3.844 1.00 0.00 C ATOM 271 C ASN A 17 7.641 4.635 -3.600 1.00 0.00 C ATOM 272 O ASN A 17 8.642 5.029 -4.199 1.00 0.00 O ATOM 273 CB ASN A 17 5.871 6.018 -2.561 1.00 0.00 C ATOM 274 CG ASN A 17 6.224 7.505 -2.634 1.00 0.00 C ATOM 275 OD1 ASN A 17 6.347 8.089 -3.698 1.00 0.00 O ATOM 276 ND2 ASN A 17 6.380 8.083 -1.446 1.00 0.00 N ATOM 0 H ASN A 17 4.770 3.907 -3.419 1.00 0.00 H new ATOM 0 HA ASN A 17 6.334 6.012 -4.662 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.799 5.902 -2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.371 5.563 -1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.617 9.073 -1.388 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.263 7.536 -0.593 1.00 0.00 H new ATOM 283 N GLU A 18 7.635 3.644 -2.721 1.00 0.00 N ATOM 284 CA GLU A 18 8.854 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 10.700 2.042 -3.647 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 8.978 2.175 0.012 1.00 0.00 C ATOM 289 CD GLU A 18 10.073 1.245 0.543 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.995 0.905 1.743 1.00 0.00 O ATOM 291 OE2 GLU A 18 10.961 0.897 -0.264 1.00 0.00 O ATOM 0 H GLU A 18 6.804 3.320 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 18 9.538 3.622 -1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.513 1.535 -1.435 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.120 0.896 -1.718 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.333 3.205 0.025 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.108 2.130 0.667 1.00 0.00 H new ATOM 299 N ALA A 19 8.746 2.383 -4.737 1.00 0.00 N ATOM 300 CA ALA A 19 9.250 1.910 -6.016 1.00 0.00 C ATOM 301 C ALA A 19 10.332 2.868 -6.518 1.00 0.00 C ATOM 302 O ALA A 19 11.373 2.430 -7.007 1.00 0.00 O ATOM 303 CB ALA A 19 8.088 1.774 -7.002 1.00 0.00 C ATOM 0 H ALA A 19 7.772 2.685 -4.747 1.00 0.00 H new ATOM 0 HA ALA A 19 9.705 0.925 -5.910 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.465 1.419 -7.961 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 2.744 -7.136 1.00 0.00 H new ATOM 309 N GLU A 20 10.050 4.155 -6.380 1.00 0.00 N ATOM 310 CA GLU A 20 10.988 5.176 -6.813 1.00 0.00 C ATOM 311 C GLU A 20 12.119 5.325 -5.794 1.00 0.00 C ATOM 312 O GLU A 20 13.257 4.941 -6.063 1.00 0.00 O ATOM 313 CB GLU A 20 10.277 6.512 -7.041 1.00 0.00 C ATOM 314 CG GLU A 20 11.196 7.509 -7.748 1.00 0.00 C ATOM 315 CD GLU A 20 10.689 8.942 -7.571 1.00 0.00 C ATOM 316 OE1 GLU A 20 11.484 9.767 -7.071 1.00 0.00 O ATOM 317 OE2 GLU A 20 9.519 9.180 -7.940 1.00 0.00 O ATOM 0 H GLU A 20 9.186 4.514 -5.975 1.00 0.00 H new ATOM 0 HA GLU A 20 11.421 4.864 -7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.379 6.353 -7.638 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.955 6.924 -6.085 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.206 7.425 -7.348 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.252 7.268 -8.809 1.00 0.00 H new ATOM 325 N THR A 21 11.769 5.884 -4.646 1.00 0.00 N ATOM 326 CA THR A 21 12.741 6.090 -3.585 1.00 0.00 C ATOM 327 C THR A 21 13.735 4.927 -3.542 1.00 0.00 C ATOM 328 O THR A 21 13.432 3.866 -2.997 1.00 0.00 O ATOM 329 CB THR A 21 11.976 6.285 -2.274 1.00 0.00 C ATOM 330 OG1 THR A 21 12.260 7.631 -1.904 1.00 0.00 O ATOM 331 CG2 THR A 21 12.557 5.454 -1.128 1.00 0.00 C ATOM 0 H THR A 21 10.825 6.201 -4.426 1.00 0.00 H new ATOM 0 HA THR A 21 13.340 6.983 -3.764 1.00 0.00 H new ATOM 0 HB THR A 21 10.929 6.019 -2.421 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.802 7.843 -1.064 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.978 5.629 -0.221 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.514 4.396 -1.387 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.594 5.744 -0.958 1.00 0.00 H new