USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 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+ -133:sc= 0.0588 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -3.11! C(o=-3.1!,f=-7.4!) 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= -0.0505 K(o=-0.05,f=-1.5!) USER MOD Single : A 17 ASN : amide:sc= -0.0442 X(o=-0.044,f=-0.19) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.14 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0602 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.612 -7.786 8.277 1.00 0.00 N ATOM 2 CA ALA A 1 -17.302 -7.150 7.167 1.00 0.00 C ATOM 3 C ALA A 1 -16.353 -7.053 5.971 1.00 0.00 C ATOM 4 O ALA A 1 -15.512 -7.927 5.768 1.00 0.00 O ATOM 5 CB ALA A 1 -17.826 -5.782 7.608 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.221 -8.522 8.688 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.729 -8.217 7.936 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.392 -7.074 9.002 1.00 0.00 H new ATOM 0 HA ALA A 1 -18.162 -7.744 6.858 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.343 -5.305 6.776 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.518 -5.909 8.441 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.991 -5.156 7.922 1.00 0.00 H new ATOM 11 N LYS A 2 -16.520 -5.981 5.210 1.00 0.00 N ATOM 12 CA LYS A 2 -15.688 -5.757 4.039 1.00 0.00 C ATOM 13 C LYS A 2 -15.366 -4.266 3.924 1.00 0.00 C ATOM 14 O LYS A 2 -15.577 -3.508 4.869 1.00 0.00 O ATOM 15 CB LYS A 2 -16.353 -6.341 2.791 1.00 0.00 C ATOM 16 CG LYS A 2 -17.073 -7.652 3.114 1.00 0.00 C ATOM 17 CD LYS A 2 -18.459 -7.384 3.707 1.00 0.00 C ATOM 18 CE LYS A 2 -19.479 -8.401 3.192 1.00 0.00 C ATOM 19 NZ LYS A 2 -19.905 -8.058 1.816 1.00 0.00 N ATOM 0 H LYS A 2 -17.219 -5.258 5.381 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.738 -6.281 4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.064 -5.622 2.384 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.601 -6.515 2.022 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -17.170 -8.250 2.208 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.478 -8.234 3.818 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.409 -7.432 4.795 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.782 -6.376 3.447 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.044 -9.400 3.206 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -20.346 -8.422 3.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -20.597 -8.759 1.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -20.339 -7.113 1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -19.078 -8.061 1.186 1.00 0.00 H new ATOM 33 N VAL A 3 -14.860 -3.891 2.758 1.00 0.00 N ATOM 34 CA VAL A 3 -14.507 -2.504 2.508 1.00 0.00 C ATOM 35 C VAL A 3 -13.213 -2.169 3.253 1.00 0.00 C ATOM 36 O VAL A 3 -12.945 -1.006 3.547 1.00 0.00 O ATOM 37 CB VAL A 3 -15.671 -1.589 2.892 1.00 0.00 C ATOM 38 CG1 VAL A 3 -17.005 -2.333 2.799 1.00 0.00 C ATOM 39 CG2 VAL A 3 -15.469 -1.001 4.291 1.00 0.00 C ATOM 0 H VAL A 3 -14.686 -4.523 1.977 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.322 -2.343 1.446 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.696 -0.763 2.182 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -17.817 -1.661 3.077 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -17.157 -2.682 1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -16.993 -3.187 3.476 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -16.311 -0.354 4.539 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -15.405 -1.809 5.020 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.547 -0.420 4.312 1.00 0.00 H new ATOM 49 N ASN A 4 -12.445 -3.211 3.537 1.00 0.00 N ATOM 50 CA ASN A 4 -11.186 -3.042 4.241 1.00 0.00 C ATOM 51 C ASN A 4 -10.030 -3.165 3.248 1.00 0.00 C ATOM 52 O ASN A 4 -9.305 -4.159 3.252 1.00 0.00 O ATOM 53 CB ASN A 4 -11.005 -4.120 5.312 1.00 0.00 C ATOM 54 CG ASN A 4 -10.130 -3.612 6.461 1.00 0.00 C ATOM 55 OD1 ASN A 4 -8.992 -3.212 6.278 1.00 0.00 O ATOM 56 ND2 ASN A 4 -10.724 -3.649 7.650 1.00 0.00 N ATOM 0 H ASN A 4 -12.671 -4.175 3.292 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.194 -2.060 4.714 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.979 -4.421 5.698 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.550 -5.006 4.868 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -10.224 -3.330 8.480 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -11.680 -3.996 7.732 1.00 0.00 H new ATOM 63 N ILE A 5 -9.893 -2.139 2.419 1.00 0.00 N ATOM 64 CA ILE A 5 -8.836 -2.120 1.421 1.00 0.00 C ATOM 65 C ILE A 5 -7.953 -0.890 1.644 1.00 0.00 C ATOM 66 O ILE A 5 -6.938 -0.721 0.970 1.00 0.00 O ATOM 67 CB ILE A 5 -9.428 -2.205 0.013 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.899 -3.433 -0.730 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.178 -0.912 -0.766 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.659 -3.650 -2.041 1.00 0.00 C ATOM 0 H ILE A 5 -10.496 -1.316 2.418 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.196 -2.996 1.526 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.508 -2.323 0.103 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.836 -3.307 -0.938 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.998 -4.315 -0.098 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.609 -0.999 -1.763 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.642 -0.076 -0.242 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.105 -0.738 -0.848 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.263 -4.529 -2.550 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.717 -3.800 -1.828 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.538 -2.776 -2.681 1.00 0.00 H new ATOM 82 N LYS A 6 -8.372 -0.065 2.591 1.00 0.00 N ATOM 83 CA LYS A 6 -7.631 1.144 2.911 1.00 0.00 C ATOM 84 C LYS A 6 -6.225 0.767 3.379 1.00 0.00 C ATOM 85 O LYS A 6 -5.248 1.410 3.000 1.00 0.00 O ATOM 86 CB LYS A 6 -8.407 1.997 3.917 1.00 0.00 C ATOM 87 CG LYS A 6 -7.686 3.320 4.187 1.00 0.00 C ATOM 88 CD LYS A 6 -8.393 4.117 5.284 1.00 0.00 C ATOM 89 CE LYS A 6 -8.232 3.439 6.646 1.00 0.00 C ATOM 90 NZ LYS A 6 -7.949 4.444 7.695 1.00 0.00 N ATOM 0 H LYS A 6 -9.215 -0.209 3.147 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.515 1.766 2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.408 2.196 3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.526 1.447 4.850 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.656 3.123 4.483 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.647 3.910 3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.984 5.126 5.326 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.452 4.212 5.044 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.140 2.890 6.895 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.422 2.711 6.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.843 3.967 8.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.070 4.949 7.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.735 5.123 7.747 1.00 0.00 H new ATOM 104 N PRO A 7 -6.166 -0.301 4.218 1.00 0.00 N ATOM 105 CA PRO A 7 -4.895 -0.772 4.742 1.00 0.00 C ATOM 106 C PRO A 7 -4.106 -1.526 3.670 1.00 0.00 C ATOM 107 O PRO A 7 -2.882 -1.413 3.599 1.00 0.00 O ATOM 108 CB PRO A 7 -5.259 -1.643 5.934 1.00 0.00 C ATOM 109 CG PRO A 7 -6.725 -2.003 5.754 1.00 0.00 C ATOM 110 CD PRO A 7 -7.303 -1.088 4.688 1.00 0.00 C ATOM 0 HA PRO A 7 -4.238 0.043 5.047 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.638 -2.538 5.968 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.100 -1.109 6.871 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.828 -3.047 5.457 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.265 -1.884 6.693 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.751 -1.660 3.876 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.085 -0.448 5.097 1.00 0.00 H new ATOM 118 N LEU A 8 -4.836 -2.280 2.862 1.00 0.00 N ATOM 119 CA LEU A 8 -4.220 -3.052 1.797 1.00 0.00 C ATOM 120 C LEU A 8 -3.700 -2.100 0.718 1.00 0.00 C ATOM 121 O LEU A 8 -2.593 -2.276 0.212 1.00 0.00 O ATOM 122 CB LEU A 8 -5.194 -4.108 1.268 1.00 0.00 C ATOM 123 CG LEU A 8 -4.650 -5.535 1.175 1.00 0.00 C ATOM 124 CD1 LEU A 8 -5.694 -6.551 1.638 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.142 -5.837 -0.237 1.00 0.00 C ATOM 0 H LEU A 8 -5.850 -2.373 2.924 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.361 -3.605 2.176 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.074 -4.117 1.911 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.527 -3.802 0.276 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.798 -5.620 1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -5.282 -7.557 1.562 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.965 -6.348 2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.581 -6.474 1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.761 -6.857 -0.276 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.960 -5.728 -0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.343 -5.141 -0.493 1.00 0.00 H new ATOM 137 N GLU A 9 -4.524 -1.113 0.398 1.00 0.00 N ATOM 138 CA GLU A 9 -4.160 -0.134 -0.612 1.00 0.00 C ATOM 139 C GLU A 9 -2.761 0.420 -0.336 1.00 0.00 C ATOM 140 O GLU A 9 -2.007 0.705 -1.265 1.00 0.00 O ATOM 141 CB GLU A 9 -5.192 0.994 -0.679 1.00 0.00 C ATOM 142 CG GLU A 9 -6.056 0.873 -1.935 1.00 0.00 C ATOM 143 CD GLU A 9 -5.884 2.095 -2.840 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.806 2.939 -2.836 1.00 0.00 O ATOM 145 OE2 GLU A 9 -4.832 2.158 -3.513 1.00 0.00 O ATOM 0 H GLU A 9 -5.442 -0.970 0.820 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.148 -0.630 -1.582 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.826 0.965 0.207 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.683 1.958 -0.675 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.784 -0.030 -2.482 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.104 0.771 -1.651 1.00 0.00 H new ATOM 153 N ASP A 10 -2.455 0.554 0.946 1.00 0.00 N ATOM 154 CA ASP A 10 -1.159 1.068 1.357 1.00 0.00 C ATOM 155 C ASP A 10 -0.055 0.197 0.753 1.00 0.00 C ATOM 156 O ASP A 10 0.817 0.697 0.045 1.00 0.00 O ATOM 157 CB ASP A 10 -1.010 1.032 2.879 1.00 0.00 C ATOM 158 CG ASP A 10 0.360 1.467 3.405 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.965 0.662 4.145 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.771 2.594 3.054 1.00 0.00 O ATOM 0 H ASP A 10 -3.082 0.316 1.714 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.080 2.099 1.011 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.772 1.675 3.319 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.210 0.018 3.225 1.00 0.00 H new ATOM 166 N LYS A 11 -0.129 -1.091 1.056 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 1.049 -1.809 -0.949 1.00 0.00 C ATOM 169 O LYS A 11 2.088 -2.165 -1.503 1.00 0.00 O ATOM 170 CB LYS A 11 0.450 -3.468 0.909 1.00 0.00 C ATOM 171 CG LYS A 11 1.213 -4.481 0.055 1.00 0.00 C ATOM 172 CD LYS A 11 2.723 -4.251 0.148 1.00 0.00 C ATOM 173 CE LYS A 11 3.441 -4.812 -1.081 1.00 0.00 C ATOM 174 NZ LYS A 11 4.488 -5.776 -0.675 1.00 0.00 N ATOM 0 H LYS A 11 -0.854 -1.502 1.644 1.00 0.00 H new ATOM 0 HA LYS A 11 1.819 -1.872 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.649 -3.653 1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.622 -3.596 0.760 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.975 -5.492 0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.893 -4.401 -0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.927 -3.184 0.237 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.112 -4.726 1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.722 -5.302 -1.737 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.889 -3.998 -1.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.965 -6.147 -1.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.183 -5.298 -0.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.052 -6.562 -0.151 1.00 0.00 H new ATOM 188 N ILE A 12 0.035 -1.218 -1.563 1.00 0.00 N ATOM 189 CA ILE A 12 0.083 -0.940 -2.989 1.00 0.00 C ATOM 190 C ILE A 12 0.563 0.497 -3.206 1.00 0.00 C ATOM 191 O ILE A 12 1.269 0.780 -4.174 1.00 0.00 O ATOM 192 CB ILE A 12 -1.267 -1.242 -3.640 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.123 -2.136 -2.739 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.081 -1.845 -5.034 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.364 -2.636 -3.482 1.00 0.00 C ATOM 0 H ILE A 12 -0.825 -0.924 -1.100 1.00 0.00 H new ATOM 0 HA ILE A 12 0.801 -1.596 -3.482 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.804 -0.302 -3.765 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.532 -2.986 -2.397 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.425 -1.581 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.057 -2.050 -5.475 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.538 -1.141 -5.665 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.515 -2.773 -4.956 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.954 -3.269 -2.819 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.965 -1.784 -3.801 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.058 -3.212 -4.356 1.00 0.00 H new ATOM 207 N LEU A 13 0.160 1.367 -2.292 1.00 0.00 N ATOM 208 CA LEU A 13 0.540 2.767 -2.373 1.00 0.00 C ATOM 209 C LEU A 13 2.006 2.918 -1.960 1.00 0.00 C ATOM 210 O LEU A 13 2.718 3.770 -2.488 1.00 0.00 O ATOM 211 CB LEU A 13 -0.422 3.631 -1.554 1.00 0.00 C ATOM 212 CG LEU A 13 0.187 4.360 -0.355 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.731 5.731 -0.766 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.819 4.463 0.793 1.00 0.00 C ATOM 0 H LEU A 13 -0.426 1.130 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 13 0.459 3.125 -3.399 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.867 4.373 -2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.233 2.997 -1.195 1.00 0.00 H new ATOM 0 HG LEU A 13 1.031 3.774 0.009 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.158 6.229 0.104 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.502 5.604 -1.526 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.079 6.338 -1.169 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.361 4.985 1.633 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.698 5.015 0.458 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.116 3.462 1.107 1.00 0.00 H new ATOM 226 N VAL A 14 2.412 2.078 -1.020 1.00 0.00 N ATOM 227 CA VAL A 14 3.779 2.107 -0.530 1.00 0.00 C ATOM 228 C VAL A 14 4.732 1.745 -1.671 1.00 0.00 C ATOM 229 O VAL A 14 5.628 2.519 -2.006 1.00 0.00 O ATOM 230 CB VAL A 14 3.921 1.185 0.683 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.366 1.158 1.185 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.960 1.597 1.800 1.00 0.00 C ATOM 0 H VAL A 14 1.818 1.373 -0.584 1.00 0.00 H new ATOM 0 HA VAL A 14 4.042 3.109 -0.191 1.00 0.00 H new ATOM 0 HB VAL A 14 3.657 0.175 0.369 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.439 0.495 2.047 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.020 0.795 0.392 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.670 2.164 1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.081 0.926 2.650 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.179 2.619 2.110 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.934 1.540 1.436 1.00 0.00 H new ATOM 242 N GLN A 15 4.508 0.567 -2.235 1.00 0.00 N ATOM 243 CA GLN A 15 5.336 0.093 -3.331 1.00 0.00 C ATOM 244 C GLN A 15 5.364 1.124 -4.461 1.00 0.00 C ATOM 245 O GLN A 15 6.384 1.294 -5.126 1.00 0.00 O ATOM 246 CB GLN A 15 4.848 -1.265 -3.840 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 5.599 -3.434 -4.884 1.00 0.00 C ATOM 249 OE1 GLN A 15 4.633 -3.397 -5.627 1.00 0.00 O ATOM 250 NE2 GLN A 15 6.378 -4.502 -4.729 1.00 0.00 N ATOM 0 H GLN A 15 3.765 -0.073 -1.954 1.00 0.00 H new ATOM 0 HA GLN A 15 6.353 -0.039 -2.961 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 4.317 -1.134 -4.783 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.845 -1.712 -4.521 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.379 -2.573 -3.067 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.172 -4.466 -4.090 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.181 -5.357 -5.249 1.00 0.00 H new ATOM 259 N ALA A 16 4.230 1.785 -4.643 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 5.172 3.875 -5.459 1.00 0.00 C ATOM 262 O ALA A 16 5.825 4.313 -6.405 1.00 0.00 O ATOM 263 CB ALA A 16 2.691 3.364 -5.680 1.00 0.00 C ATOM 0 H ALA A 16 3.385 1.641 -4.090 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 2.603 4.122 -6.458 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.562 -5.872 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.479 3.814 -4.710 1.00 0.00 H new ATOM 269 N ASN A 17 5.311 4.274 -4.203 1.00 0.00 N ATOM 270 CA ASN A 17 6.282 5.294 -3.845 1.00 0.00 C ATOM 271 C ASN A 17 7.641 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 5.870 6.020 -2.562 1.00 0.00 C ATOM 274 CG ASN A 17 6.224 7.506 -2.635 1.00 0.00 C ATOM 275 OD1 ASN A 17 5.885 8.206 -3.575 1.00 0.00 O ATOM 276 ND2 ASN A 17 6.924 7.947 -1.594 1.00 0.00 N ATOM 0 H ASN A 17 4.767 3.909 -3.421 1.00 0.00 H new ATOM 0 HA ASN A 17 6.335 6.011 -4.664 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.798 5.905 -2.403 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.369 5.565 -1.706 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.210 8.925 -1.549 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.175 7.307 -0.840 1.00 0.00 H new ATOM 283 N GLU A 18 7.633 3.645 -2.721 1.00 0.00 N ATOM 284 CA GLU A 18 8.854 2.929 -2.391 1.00 0.00 C ATOM 285 C GLU A 18 9.524 2.406 -3.663 1.00 0.00 C ATOM 286 O GLU A 18 10.699 2.043 -3.646 1.00 0.00 O ATOM 287 CB GLU A 18 8.572 1.788 -1.411 1.00 0.00 C ATOM 288 CG GLU A 18 8.979 2.174 0.013 1.00 0.00 C ATOM 289 CD GLU A 18 10.087 1.258 0.534 1.00 0.00 C ATOM 290 OE1 GLU A 18 11.195 1.786 0.770 1.00 0.00 O ATOM 291 OE2 GLU A 18 9.802 0.050 0.684 1.00 0.00 O ATOM 0 H GLU A 18 6.801 3.321 -2.227 1.00 0.00 H new ATOM 0 HA GLU A 18 9.538 3.623 -1.903 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.511 1.538 -1.435 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.117 0.896 -1.720 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.320 3.209 0.029 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.113 2.114 0.672 1.00 0.00 H new ATOM 299 N ALA A 19 8.747 2.384 -4.736 1.00 0.00 N ATOM 300 CA ALA A 19 9.250 1.911 -6.015 1.00 0.00 C ATOM 301 C ALA A 19 10.334 2.867 -6.516 1.00 0.00 C ATOM 302 O ALA A 19 11.375 2.430 -7.005 1.00 0.00 O ATOM 303 CB ALA A 19 8.089 1.776 -7.002 1.00 0.00 C ATOM 0 H ALA A 19 7.773 2.686 -4.746 1.00 0.00 H new ATOM 0 HA ALA A 19 9.703 0.925 -5.909 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.466 1.421 -7.961 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.361 1.064 -6.613 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.611 2.746 -7.137 1.00 0.00 H new ATOM 309 N GLU A 20 10.053 4.155 -6.377 1.00 0.00 N ATOM 310 CA GLU A 20 10.992 5.176 -6.810 1.00 0.00 C ATOM 311 C GLU A 20 12.122 5.324 -5.790 1.00 0.00 C ATOM 312 O GLU A 20 13.260 4.939 -6.059 1.00 0.00 O ATOM 313 CB GLU A 20 10.281 6.512 -7.038 1.00 0.00 C ATOM 314 CG GLU A 20 11.202 7.509 -7.743 1.00 0.00 C ATOM 315 CD GLU A 20 10.654 8.933 -7.633 1.00 0.00 C ATOM 316 OE1 GLU A 20 9.419 9.078 -7.761 1.00 0.00 O ATOM 317 OE2 GLU A 20 11.483 9.846 -7.424 1.00 0.00 O ATOM 0 H GLU A 20 9.189 4.514 -5.971 1.00 0.00 H new ATOM 0 HA GLU A 20 11.425 4.865 -7.761 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.384 6.353 -7.637 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.957 6.924 -6.082 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.198 7.464 -7.303 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.305 7.235 -8.793 1.00 0.00 H new ATOM 325 N THR A 21 11.772 5.883 -4.641 1.00 0.00 N ATOM 326 CA THR A 21 12.744 6.086 -3.581 1.00 0.00 C ATOM 327 C THR A 21 13.529 4.799 -3.323 1.00 0.00 C ATOM 328 O THR A 21 12.973 3.704 -3.392 1.00 0.00 O ATOM 329 CB THR A 21 11.997 6.600 -2.347 1.00 0.00 C ATOM 330 OG1 THR A 21 10.900 7.333 -2.886 1.00 0.00 O ATOM 331 CG2 THR A 21 12.799 7.645 -1.571 1.00 0.00 C ATOM 0 H THR A 21 10.828 6.202 -4.421 1.00 0.00 H new ATOM 0 HA THR A 21 13.487 6.831 -3.864 1.00 0.00 H new ATOM 0 HB THR A 21 11.761 5.763 -1.690 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.361 7.700 -2.155 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.224 7.976 -0.706 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.739 7.207 -1.236 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.006 8.498 -2.217 1.00 0.00 H new ATOM 339 N THR A 22 14.809 4.973 -3.031 1.00 0.00 N ATOM 340 CA THR A 22 15.678 3.839 -2.762 1.00 0.00 C ATOM 341 C THR A 22 14.931 2.776 -1.955 1.00 0.00 C ATOM 342 O THR A 22 14.477 3.041 -0.843 1.00 0.00 O ATOM 343 CB THR A 22 16.935 4.360 -2.065 1.00 0.00 C ATOM 344 OG1 THR A 22 17.771 3.212 -1.951 1.00 0.00 O ATOM 345 CG2 THR A 22 16.671 4.773 -0.615 1.00 0.00 C ATOM 0 H THR A 22 15.266 5.883 -2.975 1.00 0.00 H new ATOM 0 HA THR A 22 15.983 3.347 -3.685 1.00 0.00 H new ATOM 0 HB THR A 22 17.331 5.211 -2.620 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.610 3.461 -1.511 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.596 5.135 -0.166 1.00 0.00 H new ATOM 0 HG22 THR A 22 15.922 5.565 -0.593 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.307 3.913 -0.052 1.00 0.00 H new ATOM 353 N THR A 23 14.826 1.594 -2.546 1.00 0.00 N ATOM 354 CA THR A 23 14.142 0.490 -1.895 1.00 0.00 C ATOM 355 C THR A 23 14.924 0.031 -0.662 1.00 0.00 C ATOM 356 O THR A 23 15.451 -1.081 -0.635 1.00 0.00 O ATOM 357 CB THR A 23 13.938 -0.617 -2.932 1.00 0.00 C ATOM 358 OG1 THR A 23 15.194 -0.702 -3.600 1.00 0.00 O ATOM 359 CG2 THR A 23 12.956 -0.213 -4.033 1.00 0.00 C ATOM 0 H THR A 23 15.203 1.377 -3.469 1.00 0.00 H new ATOM 0 HA THR A 23 13.163 0.794 -1.526 1.00 0.00 H new ATOM 0 HB THR A 23 13.576 -1.518 -2.436 1.00 0.00 H new ATOM 0 HG1 THR A 23 15.152 -1.398 -4.289 1.00 0.00 H new ATOM 0 HG21 THR A 23 12.847 -1.033 -4.742 1.00 0.00 H new ATOM 0 HG22 THR A 23 11.986 0.015 -3.590 1.00 0.00 H new ATOM 0 HG23 THR A 23 13.334 0.668 -4.552 1.00 0.00 H new ATOM 367 N ALA A 24 14.974 0.910 0.329 1.00 0.00 N ATOM 368 CA ALA A 24 15.682 0.608 1.561 1.00 0.00 C ATOM 369 C ALA A 24 14.682 0.547 2.717 1.00 0.00 C ATOM 370 O ALA A 24 14.453 -0.517 3.289 1.00 0.00 O ATOM 371 CB ALA A 24 16.775 1.654 1.790 1.00 0.00 C ATOM 0 H ALA A 24 14.536 1.831 0.303 1.00 0.00 H new ATOM 0 HA ALA A 24 16.169 -0.365 1.496 1.00 0.00 H new ATOM 0 HB1 ALA A 24 17.307 1.428 2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 24 17.475 1.637 0.955 1.00 0.00 H new ATOM 0 HB3 ALA A 24 16.322 2.643 1.864 1.00 0.00 H new ATOM 377 N SER A 25 14.113 1.703 3.026 1.00 0.00 N ATOM 378 CA SER A 25 13.143 1.795 4.104 1.00 0.00 C ATOM 379 C SER A 25 12.220 0.574 4.083 1.00 0.00 C ATOM 380 O SER A 25 11.226 0.555 3.358 1.00 0.00 O ATOM 381 CB SER A 25 12.322 3.082 3.999 1.00 0.00 C ATOM 382 OG SER A 25 12.071 3.661 5.276 1.00 0.00 O ATOM 0 H SER A 25 14.305 2.584 2.549 1.00 0.00 H new ATOM 0 HA SER A 25 13.685 1.818 5.050 1.00 0.00 H new ATOM 0 HB2 SER A 25 12.852 3.800 3.373 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.374 2.868 3.505 1.00 0.00 H new ATOM 0 HG SER A 25 11.546 4.481 5.166 1.00 0.00 H new TER 388 SER A 25