USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 1 ALA N :NH3+ -130:sc= 0.112 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.0593 F(o=-3,f=-0.059) 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= -0.05 X(o=-0.05,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0525 X(o=-0.052,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 71:sc= 1.16 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.494 -7.685 7.611 1.00 0.00 N ATOM 2 CA ALA A 1 -17.917 -6.727 6.605 1.00 0.00 C ATOM 3 C ALA A 1 -16.872 -6.672 5.488 1.00 0.00 C ATOM 4 O ALA A 1 -16.048 -7.576 5.360 1.00 0.00 O ATOM 5 CB ALA A 1 -18.141 -5.363 7.261 1.00 0.00 C ATOM 0 H1 ALA A 1 -18.276 -8.338 7.819 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.678 -8.224 7.256 1.00 0.00 H new ATOM 0 H3 ALA A 1 -17.224 -7.180 8.479 1.00 0.00 H new ATOM 0 HA ALA A 1 -18.863 -7.033 6.157 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.458 -4.644 6.506 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.912 -5.450 8.027 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.212 -5.022 7.719 1.00 0.00 H new ATOM 11 N LYS A 2 -16.939 -5.602 4.710 1.00 0.00 N ATOM 12 CA LYS A 2 -16.010 -5.418 3.608 1.00 0.00 C ATOM 13 C LYS A 2 -15.613 -3.943 3.524 1.00 0.00 C ATOM 14 O LYS A 2 -15.867 -3.173 4.449 1.00 0.00 O ATOM 15 CB LYS A 2 -16.600 -5.972 2.310 1.00 0.00 C ATOM 16 CG LYS A 2 -17.393 -7.255 2.572 1.00 0.00 C ATOM 17 CD LYS A 2 -18.829 -6.935 2.990 1.00 0.00 C ATOM 18 CE LYS A 2 -19.760 -6.906 1.776 1.00 0.00 C ATOM 19 NZ LYS A 2 -21.144 -6.585 2.192 1.00 0.00 N ATOM 0 H LYS A 2 -17.623 -4.853 4.821 1.00 0.00 H new ATOM 0 HA LYS A 2 -15.096 -5.986 3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.250 -5.225 1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.799 -6.174 1.599 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.401 -7.872 1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.904 -7.836 3.354 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -19.179 -7.681 3.703 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.857 -5.971 3.498 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.408 -6.165 1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.740 -7.872 1.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -21.763 -6.569 1.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -21.482 -7.307 2.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -21.161 -5.653 2.653 1.00 0.00 H new ATOM 33 N VAL A 3 -14.995 -3.593 2.405 1.00 0.00 N ATOM 34 CA VAL A 3 -14.560 -2.223 2.187 1.00 0.00 C ATOM 35 C VAL A 3 -13.297 -1.958 3.008 1.00 0.00 C ATOM 36 O VAL A 3 -12.987 -0.811 3.323 1.00 0.00 O ATOM 37 CB VAL A 3 -15.700 -1.255 2.513 1.00 0.00 C ATOM 38 CG1 VAL A 3 -15.466 0.106 1.854 1.00 0.00 C ATOM 39 CG2 VAL A 3 -17.052 -1.839 2.100 1.00 0.00 C ATOM 0 H VAL A 3 -14.785 -4.234 1.640 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.306 -2.064 1.139 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.716 -1.108 3.593 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -16.290 0.776 2.101 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.531 0.531 2.219 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.411 -0.018 0.773 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -17.844 -1.131 2.343 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -17.053 -2.030 1.027 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.224 -2.773 2.635 1.00 0.00 H new ATOM 49 N ASN A 4 -12.600 -3.039 3.329 1.00 0.00 N ATOM 50 CA ASN A 4 -11.376 -2.936 4.105 1.00 0.00 C ATOM 51 C ASN A 4 -10.172 -3.113 3.178 1.00 0.00 C ATOM 52 O ASN A 4 -9.500 -4.143 3.218 1.00 0.00 O ATOM 53 CB ASN A 4 -11.312 -4.026 5.177 1.00 0.00 C ATOM 54 CG ASN A 4 -10.615 -3.513 6.439 1.00 0.00 C ATOM 55 OD1 ASN A 4 -9.672 -2.605 6.204 1.00 0.00 O flip ATOM 56 ND2 ASN A 4 -10.912 -3.917 7.551 1.00 0.00 N flip ATOM 0 H ASN A 4 -12.860 -3.990 3.066 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.361 -1.957 4.584 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -12.320 -4.358 5.424 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.777 -4.892 4.788 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -11.647 -4.616 7.660 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -10.426 -3.556 8.372 1.00 0.00 H new ATOM 63 N ILE A 5 -9.936 -2.094 2.366 1.00 0.00 N ATOM 64 CA ILE A 5 -8.825 -2.125 1.430 1.00 0.00 C ATOM 65 C ILE A 5 -7.940 -0.897 1.656 1.00 0.00 C ATOM 66 O ILE A 5 -6.919 -0.733 0.991 1.00 0.00 O ATOM 67 CB ILE A 5 -9.336 -2.259 -0.005 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.851 -3.564 -0.640 1.00 0.00 C ATOM 69 CG2 ILE A 5 -8.950 -1.037 -0.842 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.788 -4.723 -0.292 1.00 0.00 C ATOM 0 H ILE A 5 -10.495 -1.241 2.336 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.204 -3.003 1.605 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.425 -2.299 0.023 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.796 -3.448 -1.722 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.843 -3.789 -0.292 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.326 -1.158 -1.858 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.384 -0.141 -0.399 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.865 -0.940 -0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.421 -5.639 -0.755 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.821 -4.852 0.790 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.790 -4.505 -0.662 1.00 0.00 H new ATOM 82 N LYS A 6 -8.365 -0.065 2.596 1.00 0.00 N ATOM 83 CA LYS A 6 -7.624 1.143 2.918 1.00 0.00 C ATOM 84 C LYS A 6 -6.217 0.763 3.384 1.00 0.00 C ATOM 85 O LYS A 6 -5.240 1.405 3.004 1.00 0.00 O ATOM 86 CB LYS A 6 -8.398 1.993 3.927 1.00 0.00 C ATOM 87 CG LYS A 6 -7.672 3.310 4.205 1.00 0.00 C ATOM 88 CD LYS A 6 -8.399 4.121 5.280 1.00 0.00 C ATOM 89 CE LYS A 6 -8.427 3.366 6.610 1.00 0.00 C ATOM 90 NZ LYS A 6 -8.049 4.264 7.725 1.00 0.00 N ATOM 0 H LYS A 6 -9.213 -0.204 3.145 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.509 1.768 2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.398 2.198 3.544 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.521 1.438 4.857 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.651 3.105 4.527 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.606 3.894 3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.903 5.082 5.414 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.418 4.331 4.955 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.424 2.961 6.784 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.742 2.520 6.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.073 3.735 8.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.089 4.631 7.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.719 5.058 7.774 1.00 0.00 H new ATOM 104 N PRO A 7 -6.158 -0.305 4.223 1.00 0.00 N ATOM 105 CA PRO A 7 -4.887 -0.777 4.747 1.00 0.00 C ATOM 106 C PRO A 7 -4.099 -1.532 3.673 1.00 0.00 C ATOM 107 O PRO A 7 -2.877 -1.423 3.604 1.00 0.00 O ATOM 108 CB PRO A 7 -5.250 -1.646 5.939 1.00 0.00 C ATOM 109 CG PRO A 7 -6.716 -2.006 5.762 1.00 0.00 C ATOM 110 CD PRO A 7 -7.296 -1.089 4.696 1.00 0.00 C ATOM 0 HA PRO A 7 -4.229 0.037 5.052 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.629 -2.541 5.973 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.089 -1.111 6.875 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.820 -3.050 5.465 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.255 -1.887 6.702 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.748 -1.660 3.885 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.076 -0.447 5.107 1.00 0.00 H new ATOM 118 N LEU A 8 -4.834 -2.280 2.863 1.00 0.00 N ATOM 119 CA LEU A 8 -4.219 -3.054 1.798 1.00 0.00 C ATOM 120 C LEU A 8 -3.700 -2.103 0.717 1.00 0.00 C ATOM 121 O LEU A 8 -2.592 -2.278 0.211 1.00 0.00 O ATOM 122 CB LEU A 8 -5.195 -4.108 1.270 1.00 0.00 C ATOM 123 CG LEU A 8 -4.652 -5.536 1.174 1.00 0.00 C ATOM 124 CD1 LEU A 8 -3.417 -5.593 0.273 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.374 -6.111 2.565 1.00 0.00 C ATOM 0 H LEU A 8 -5.849 -2.366 2.923 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.360 -3.608 2.177 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.073 -4.117 1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.530 -3.800 0.279 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.416 -6.162 0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.051 -6.618 0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.681 -5.251 -0.728 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.638 -4.950 0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.989 -7.126 2.469 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.637 -5.490 3.075 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.298 -6.126 3.144 1.00 0.00 H new ATOM 137 N GLU A 9 -4.523 -1.116 0.396 1.00 0.00 N ATOM 138 CA GLU A 9 -4.161 -0.137 -0.614 1.00 0.00 C ATOM 139 C GLU A 9 -2.762 0.417 -0.338 1.00 0.00 C ATOM 140 O GLU A 9 -2.009 0.703 -1.267 1.00 0.00 O ATOM 141 CB GLU A 9 -5.194 0.989 -0.681 1.00 0.00 C ATOM 142 CG GLU A 9 -6.056 0.867 -1.939 1.00 0.00 C ATOM 143 CD GLU A 9 -5.884 2.089 -2.843 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.565 3.101 -2.568 1.00 0.00 O ATOM 145 OE2 GLU A 9 -5.076 1.984 -3.791 1.00 0.00 O ATOM 0 H GLU A 9 -5.440 -0.973 0.818 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.149 -0.632 -1.585 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.829 0.958 0.204 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.687 1.954 -0.675 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.782 -0.035 -2.486 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.104 0.763 -1.657 1.00 0.00 H new ATOM 153 N ASP A 10 -2.456 0.553 0.945 1.00 0.00 N ATOM 154 CA ASP A 10 -1.162 1.068 1.356 1.00 0.00 C ATOM 155 C ASP A 10 -0.057 0.197 0.753 1.00 0.00 C ATOM 156 O ASP A 10 0.816 0.697 0.044 1.00 0.00 O ATOM 157 CB ASP A 10 -1.013 1.034 2.877 1.00 0.00 C ATOM 158 CG ASP A 10 0.328 1.545 3.408 1.00 0.00 C ATOM 159 OD1 ASP A 10 1.110 0.696 3.887 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.542 2.773 3.321 1.00 0.00 O ATOM 0 H ASP A 10 -3.083 0.315 1.713 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.084 2.099 1.010 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.812 1.630 3.318 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.154 0.008 3.218 1.00 0.00 H new ATOM 166 N LYS A 11 -0.131 -1.090 1.057 1.00 0.00 N ATOM 167 CA LYS A 11 0.853 -2.034 0.554 1.00 0.00 C ATOM 168 C LYS A 11 1.050 -1.809 -0.946 1.00 0.00 C ATOM 169 O LYS A 11 2.090 -2.164 -1.499 1.00 0.00 O ATOM 170 CB LYS A 11 0.452 -3.467 0.913 1.00 0.00 C ATOM 171 CG LYS A 11 1.216 -4.481 0.059 1.00 0.00 C ATOM 172 CD LYS A 11 2.726 -4.249 0.154 1.00 0.00 C ATOM 173 CE LYS A 11 3.444 -4.811 -1.074 1.00 0.00 C ATOM 174 NZ LYS A 11 4.485 -5.781 -0.667 1.00 0.00 N ATOM 0 H LYS A 11 -0.856 -1.501 1.645 1.00 0.00 H new ATOM 0 HA LYS A 11 1.819 -1.868 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.653 -3.651 1.968 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.620 -3.596 0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.978 -5.492 0.389 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.897 -4.401 -0.980 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.929 -3.182 0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.115 -4.723 1.056 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.724 -5.296 -1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.898 -3.998 -1.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.963 -6.153 -1.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.181 -5.307 -0.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.044 -6.565 -0.146 1.00 0.00 H new ATOM 188 N ILE A 12 0.036 -1.219 -1.562 1.00 0.00 N ATOM 189 CA ILE A 12 0.085 -0.942 -2.987 1.00 0.00 C ATOM 190 C ILE A 12 0.564 0.495 -3.207 1.00 0.00 C ATOM 191 O ILE A 12 1.271 0.776 -4.173 1.00 0.00 O ATOM 192 CB ILE A 12 -1.265 -1.247 -3.639 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.120 -2.139 -2.738 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.078 -1.850 -5.033 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.361 -2.641 -3.480 1.00 0.00 C ATOM 0 H ILE A 12 -0.824 -0.925 -1.100 1.00 0.00 H new ATOM 0 HA ILE A 12 0.805 -1.597 -3.478 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.803 -0.307 -3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.529 -2.988 -2.395 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.423 -1.582 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.053 -2.057 -5.474 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.537 -1.146 -5.665 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.511 -2.777 -4.955 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.951 -3.273 -2.816 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.962 -1.790 -3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.055 -3.218 -4.353 1.00 0.00 H new ATOM 207 N LEU A 13 0.160 1.365 -2.294 1.00 0.00 N ATOM 208 CA LEU A 13 0.539 2.765 -2.375 1.00 0.00 C ATOM 209 C LEU A 13 2.004 2.917 -1.962 1.00 0.00 C ATOM 210 O LEU A 13 2.716 3.769 -2.490 1.00 0.00 O ATOM 211 CB LEU A 13 -0.424 3.629 -1.558 1.00 0.00 C ATOM 212 CG LEU A 13 0.184 4.361 -0.358 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.727 5.731 -0.769 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.823 4.463 0.789 1.00 0.00 C ATOM 0 H LEU A 13 -0.426 1.128 -1.494 1.00 0.00 H new ATOM 0 HA LEU A 13 0.458 3.123 -3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.869 4.369 -2.222 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.234 2.995 -1.199 1.00 0.00 H new ATOM 0 HG LEU A 13 1.029 3.777 0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.153 6.230 0.102 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.499 5.604 -1.528 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.083 6.337 -1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.366 4.987 1.629 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.702 5.013 0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.119 3.462 1.103 1.00 0.00 H new ATOM 226 N VAL A 14 2.410 2.078 -1.021 1.00 0.00 N ATOM 227 CA VAL A 14 3.778 2.109 -0.530 1.00 0.00 C ATOM 228 C VAL A 14 4.732 1.745 -1.669 1.00 0.00 C ATOM 229 O VAL A 14 5.627 2.520 -2.006 1.00 0.00 O ATOM 230 CB VAL A 14 3.920 1.189 0.684 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.364 1.162 1.186 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.958 1.602 1.800 1.00 0.00 C ATOM 0 H VAL A 14 1.816 1.372 -0.585 1.00 0.00 H new ATOM 0 HA VAL A 14 4.040 3.112 -0.193 1.00 0.00 H new ATOM 0 HB VAL A 14 3.656 0.179 0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.437 0.501 2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.018 0.798 0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.668 2.168 1.473 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.079 0.932 2.651 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.176 2.624 2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.932 1.544 1.436 1.00 0.00 H new ATOM 242 N GLN A 15 4.509 0.568 -2.233 1.00 0.00 N ATOM 243 CA GLN A 15 5.338 0.093 -3.328 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 6.386 1.293 -5.124 1.00 0.00 O ATOM 246 CB GLN A 15 4.850 -1.266 -3.836 1.00 0.00 C ATOM 247 CG GLN A 15 6.020 -2.231 -4.031 1.00 0.00 C ATOM 248 CD GLN A 15 6.768 -1.929 -5.331 1.00 0.00 C ATOM 249 OE1 GLN A 15 6.378 -2.343 -6.412 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.859 -1.188 -5.169 1.00 0.00 N ATOM 0 H GLN A 15 3.766 -0.072 -1.952 1.00 0.00 H new ATOM 0 HA GLN A 15 6.355 -0.038 -2.958 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.139 -1.689 -3.126 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.320 -1.136 -4.779 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.705 -2.153 -3.187 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.651 -3.257 -4.049 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.129 -0.875 -4.237 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.427 -0.933 -5.977 1.00 0.00 H new ATOM 259 N ALA A 16 4.231 1.783 -4.642 1.00 0.00 N ATOM 260 CA ALA A 16 4.112 2.792 -5.681 1.00 0.00 C ATOM 261 C ALA A 16 5.172 3.873 -5.460 1.00 0.00 C ATOM 262 O ALA A 16 5.825 4.310 -6.406 1.00 0.00 O ATOM 263 CB ALA A 16 2.691 3.360 -5.681 1.00 0.00 C ATOM 0 H ALA A 16 3.386 1.639 -4.088 1.00 0.00 H new ATOM 0 HA ALA A 16 4.288 2.354 -6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.602 4.117 -6.460 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.557 -5.871 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.479 3.811 -4.711 1.00 0.00 H new ATOM 269 N ASN A 17 5.311 4.273 -4.204 1.00 0.00 N ATOM 270 CA ASN A 17 6.280 5.295 -3.847 1.00 0.00 C ATOM 271 C ASN A 17 7.639 4.637 -3.601 1.00 0.00 C ATOM 272 O ASN A 17 8.640 5.031 -4.198 1.00 0.00 O ATOM 273 CB ASN A 17 5.867 6.021 -2.564 1.00 0.00 C ATOM 274 CG ASN A 17 6.221 7.507 -2.639 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.363 8.373 -2.705 1.00 0.00 O ATOM 276 ND2 ASN A 17 7.527 7.755 -2.625 1.00 0.00 N ATOM 0 H ASN A 17 4.769 3.908 -3.421 1.00 0.00 H new ATOM 0 HA ASN A 17 6.333 6.012 -4.666 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.795 5.906 -2.406 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.366 5.567 -1.708 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.864 8.717 -2.671 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.192 6.984 -2.568 1.00 0.00 H new ATOM 283 N GLU A 18 7.632 3.647 -2.721 1.00 0.00 N ATOM 284 CA GLU A 18 8.852 2.932 -2.389 1.00 0.00 C ATOM 285 C GLU A 18 9.523 2.408 -3.661 1.00 0.00 C ATOM 286 O GLU A 18 10.699 2.045 -3.643 1.00 0.00 O ATOM 287 CB GLU A 18 8.570 1.792 -1.408 1.00 0.00 C ATOM 288 CG GLU A 18 8.976 2.180 0.015 1.00 0.00 C ATOM 289 CD GLU A 18 10.084 1.263 0.538 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.853 0.644 1.600 1.00 0.00 O ATOM 291 OE2 GLU A 18 11.136 1.202 -0.133 1.00 0.00 O ATOM 0 H GLU A 18 6.800 3.323 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 18 9.536 3.626 -1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.510 1.541 -1.432 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.116 0.900 -1.715 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.318 3.215 0.030 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.109 2.121 0.673 1.00 0.00 H new ATOM 299 N ALA A 19 8.747 2.384 -4.734 1.00 0.00 N ATOM 300 CA ALA A 19 9.250 1.911 -6.012 1.00 0.00 C ATOM 301 C ALA A 19 10.334 2.867 -6.515 1.00 0.00 C ATOM 302 O ALA A 19 11.375 2.430 -7.002 1.00 0.00 O ATOM 303 CB ALA A 19 8.090 1.774 -6.999 1.00 0.00 C ATOM 0 H ALA A 19 7.772 2.685 -4.745 1.00 0.00 H new ATOM 0 HA ALA A 19 9.704 0.926 -5.904 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.468 1.419 -7.958 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.363 1.061 -6.609 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.611 2.744 -7.134 1.00 0.00 H new ATOM 309 N GLU A 20 10.051 4.154 -6.379 1.00 0.00 N ATOM 310 CA GLU A 20 10.988 5.176 -6.814 1.00 0.00 C ATOM 311 C GLU A 20 12.116 5.330 -5.792 1.00 0.00 C ATOM 312 O GLU A 20 13.254 4.944 -6.055 1.00 0.00 O ATOM 313 CB GLU A 20 10.276 6.510 -7.048 1.00 0.00 C ATOM 314 CG GLU A 20 11.197 7.507 -7.753 1.00 0.00 C ATOM 315 CD GLU A 20 10.572 8.903 -7.784 1.00 0.00 C ATOM 316 OE1 GLU A 20 9.729 9.128 -8.678 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.953 9.715 -6.911 1.00 0.00 O ATOM 0 H GLU A 20 9.186 4.513 -5.974 1.00 0.00 H new ATOM 0 HA GLU A 20 11.422 4.862 -7.763 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.381 6.348 -7.649 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.949 6.924 -6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.158 7.546 -7.240 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.393 7.170 -8.771 1.00 0.00 H new ATOM 325 N THR A 21 11.762 5.895 -4.647 1.00 0.00 N ATOM 326 CA THR A 21 12.731 6.104 -3.584 1.00 0.00 C ATOM 327 C THR A 21 13.724 4.943 -3.532 1.00 0.00 C ATOM 328 O THR A 21 13.402 3.826 -3.935 1.00 0.00 O ATOM 329 CB THR A 21 11.963 6.307 -2.277 1.00 0.00 C ATOM 330 OG1 THR A 21 12.246 7.655 -1.913 1.00 0.00 O ATOM 331 CG2 THR A 21 12.539 5.481 -1.125 1.00 0.00 C ATOM 0 H THR A 21 10.818 6.215 -4.432 1.00 0.00 H new ATOM 0 HA THR A 21 13.332 6.995 -3.766 1.00 0.00 H new ATOM 0 HB THR A 21 10.917 6.041 -2.426 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.785 7.871 -1.076 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.957 5.662 -0.221 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.495 4.422 -1.379 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.576 5.770 -0.953 1.00 0.00 H new ATOM 339 N THR A 22 14.913 5.245 -3.030 1.00 0.00 N ATOM 340 CA THR A 22 15.956 4.239 -2.920 1.00 0.00 C ATOM 341 C THR A 22 15.384 2.938 -2.351 1.00 0.00 C ATOM 342 O THR A 22 15.076 2.858 -1.164 1.00 0.00 O ATOM 343 CB THR A 22 17.089 4.824 -2.075 1.00 0.00 C ATOM 344 OG1 THR A 22 18.107 3.827 -2.121 1.00 0.00 O ATOM 345 CG2 THR A 22 16.726 4.917 -0.592 1.00 0.00 C ATOM 0 H THR A 22 15.177 6.172 -2.695 1.00 0.00 H new ATOM 0 HA THR A 22 16.360 3.980 -3.898 1.00 0.00 H new ATOM 0 HB THR A 22 17.345 5.815 -2.449 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.881 4.125 -1.599 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.565 5.339 -0.038 1.00 0.00 H new ATOM 0 HG22 THR A 22 15.852 5.557 -0.471 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.502 3.921 -0.209 1.00 0.00 H new ATOM 353 N THR A 23 15.261 1.951 -3.227 1.00 0.00 N ATOM 354 CA THR A 23 14.732 0.659 -2.829 1.00 0.00 C ATOM 355 C THR A 23 15.697 -0.039 -1.867 1.00 0.00 C ATOM 356 O THR A 23 16.289 -1.062 -2.210 1.00 0.00 O ATOM 357 CB THR A 23 14.448 -0.149 -4.097 1.00 0.00 C ATOM 358 OG1 THR A 23 15.741 -0.505 -4.578 1.00 0.00 O ATOM 359 CG2 THR A 23 13.857 0.710 -5.216 1.00 0.00 C ATOM 0 H THR A 23 15.519 2.021 -4.211 1.00 0.00 H new ATOM 0 HA THR A 23 13.796 0.768 -2.280 1.00 0.00 H new ATOM 0 HB THR A 23 13.762 -0.964 -3.864 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.137 -1.177 -3.984 1.00 0.00 H new ATOM 0 HG21 THR A 23 13.674 0.089 -6.093 1.00 0.00 H new ATOM 0 HG22 THR A 23 12.918 1.149 -4.880 1.00 0.00 H new ATOM 0 HG23 THR A 23 14.558 1.504 -5.473 1.00 0.00 H new ATOM 367 N ALA A 24 15.825 0.541 -0.682 1.00 0.00 N ATOM 368 CA ALA A 24 16.708 -0.011 0.330 1.00 0.00 C ATOM 369 C ALA A 24 15.876 -0.475 1.527 1.00 0.00 C ATOM 370 O ALA A 24 15.779 -1.672 1.795 1.00 0.00 O ATOM 371 CB ALA A 24 17.757 1.033 0.718 1.00 0.00 C ATOM 0 H ALA A 24 15.331 1.388 -0.401 1.00 0.00 H new ATOM 0 HA ALA A 24 17.241 -0.879 -0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 24 18.420 0.618 1.478 1.00 0.00 H new ATOM 0 HB2 ALA A 24 18.340 1.307 -0.161 1.00 0.00 H new ATOM 0 HB3 ALA A 24 17.260 1.918 1.114 1.00 0.00 H new ATOM 377 N SER A 25 15.297 0.497 2.217 1.00 0.00 N ATOM 378 CA SER A 25 14.476 0.204 3.379 1.00 0.00 C ATOM 379 C SER A 25 13.518 -0.948 3.066 1.00 0.00 C ATOM 380 O SER A 25 13.190 -1.189 1.906 1.00 0.00 O ATOM 381 CB SER A 25 13.693 1.439 3.827 1.00 0.00 C ATOM 382 OG SER A 25 12.903 1.180 4.985 1.00 0.00 O ATOM 0 H SER A 25 15.381 1.489 1.993 1.00 0.00 H new ATOM 0 HA SER A 25 15.134 -0.091 4.196 1.00 0.00 H new ATOM 0 HB2 SER A 25 14.388 2.252 4.037 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.047 1.773 3.015 1.00 0.00 H new ATOM 0 HG SER A 25 12.420 1.994 5.240 1.00 0.00 H new TER 388 SER A 25