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 Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 1 ALA N :NH3+ 157:sc= 0 (180deg=-0.413) USER MOD Single : A 2 LYS NZ :NH3+ -159:sc= -0.0689 (180deg=-0.491) USER MOD Single : A 4 ASN : amide:sc= -0.3 X(o=-0.3,f=-0.16) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0051 K(o=-0.0051,f=-0.66) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.167 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.845 -8.646 7.380 1.00 0.00 N ATOM 2 CA ALA A 1 -16.995 -7.481 7.552 1.00 0.00 C ATOM 3 C ALA A 1 -16.038 -7.373 6.362 1.00 0.00 C ATOM 4 O ALA A 1 -15.126 -8.186 6.219 1.00 0.00 O ATOM 5 CB ALA A 1 -16.254 -7.581 8.887 1.00 0.00 C ATOM 0 H1 ALA A 1 -18.205 -8.953 8.306 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.645 -8.404 6.761 1.00 0.00 H new ATOM 0 H3 ALA A 1 -17.295 -9.416 6.949 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.594 -6.571 7.579 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.616 -6.706 9.016 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -16.977 -7.626 9.702 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -15.640 -8.482 8.896 1.00 0.00 H new ATOM 11 N LYS A 2 -16.281 -6.364 5.539 1.00 0.00 N ATOM 12 CA LYS A 2 -15.453 -6.139 4.366 1.00 0.00 C ATOM 13 C LYS A 2 -15.215 -4.637 4.195 1.00 0.00 C ATOM 14 O LYS A 2 -15.479 -3.855 5.107 1.00 0.00 O ATOM 15 CB LYS A 2 -16.071 -6.808 3.138 1.00 0.00 C ATOM 16 CG LYS A 2 -16.697 -8.156 3.504 1.00 0.00 C ATOM 17 CD LYS A 2 -18.156 -7.985 3.930 1.00 0.00 C ATOM 18 CE LYS A 2 -18.839 -9.342 4.103 1.00 0.00 C ATOM 19 NZ LYS A 2 -18.916 -10.054 2.807 1.00 0.00 N ATOM 0 H LYS A 2 -17.039 -5.693 5.661 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.475 -6.604 4.495 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -16.830 -6.155 2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.306 -6.953 2.375 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.640 -8.831 2.650 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.130 -8.617 4.313 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.202 -7.429 4.866 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.690 -7.398 3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -18.286 -9.945 4.823 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.841 -9.202 4.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -19.665 -10.774 2.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -19.133 -9.375 2.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.004 -10.514 2.609 1.00 0.00 H new ATOM 33 N VAL A 3 -14.719 -4.280 3.019 1.00 0.00 N ATOM 34 CA VAL A 3 -14.443 -2.886 2.716 1.00 0.00 C ATOM 35 C VAL A 3 -13.158 -2.458 3.427 1.00 0.00 C ATOM 36 O VAL A 3 -12.945 -1.273 3.674 1.00 0.00 O ATOM 37 CB VAL A 3 -15.649 -2.020 3.091 1.00 0.00 C ATOM 38 CG1 VAL A 3 -15.607 -0.677 2.360 1.00 0.00 C ATOM 39 CG2 VAL A 3 -16.961 -2.757 2.810 1.00 0.00 C ATOM 0 H VAL A 3 -14.501 -4.932 2.265 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.283 -2.753 1.646 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.599 -1.820 4.161 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -16.474 -0.081 2.644 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.696 -0.144 2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.621 -0.848 1.284 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -17.802 -2.120 3.085 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -17.022 -3.000 1.749 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -16.995 -3.676 3.395 1.00 0.00 H new ATOM 49 N ASN A 4 -12.332 -3.449 3.735 1.00 0.00 N ATOM 50 CA ASN A 4 -11.073 -3.190 4.412 1.00 0.00 C ATOM 51 C ASN A 4 -9.927 -3.290 3.404 1.00 0.00 C ATOM 52 O ASN A 4 -9.153 -4.244 3.431 1.00 0.00 O ATOM 53 CB ASN A 4 -10.821 -4.218 5.517 1.00 0.00 C ATOM 54 CG ASN A 4 -9.660 -3.784 6.414 1.00 0.00 C ATOM 55 OD1 ASN A 4 -9.721 -2.786 7.113 1.00 0.00 O ATOM 56 ND2 ASN A 4 -8.603 -4.588 6.357 1.00 0.00 N ATOM 0 H ASN A 4 -12.511 -4.432 3.528 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.125 -2.193 4.851 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.723 -4.341 6.117 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.599 -5.188 5.073 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.777 -4.385 6.920 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -8.618 -5.408 5.750 1.00 0.00 H new ATOM 63 N ILE A 5 -9.856 -2.291 2.536 1.00 0.00 N ATOM 64 CA ILE A 5 -8.817 -2.254 1.521 1.00 0.00 C ATOM 65 C ILE A 5 -7.976 -0.989 1.704 1.00 0.00 C ATOM 66 O ILE A 5 -6.966 -0.807 1.026 1.00 0.00 O ATOM 67 CB ILE A 5 -9.428 -2.390 0.124 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.834 -3.587 -0.619 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.277 -1.090 -0.669 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.285 -4.905 0.014 1.00 0.00 C ATOM 0 H ILE A 5 -10.501 -1.501 2.515 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.144 -3.104 1.634 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.496 -2.577 0.234 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.140 -3.558 -1.665 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.746 -3.526 -0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.719 -1.213 -1.658 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.785 -0.282 -0.143 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.219 -0.848 -0.772 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.848 -5.740 -0.534 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.957 -4.941 1.053 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.372 -4.974 -0.025 1.00 0.00 H new ATOM 82 N LYS A 6 -8.425 -0.146 2.622 1.00 0.00 N ATOM 83 CA LYS A 6 -7.726 1.097 2.903 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 1.445 2.987 1.00 0.00 O ATOM 86 CB LYS A 6 -8.531 1.956 3.878 1.00 0.00 C ATOM 87 CG LYS A 6 -7.855 3.309 4.106 1.00 0.00 C ATOM 88 CD LYS A 6 -8.604 4.128 5.158 1.00 0.00 C ATOM 89 CE LYS A 6 -10.067 4.329 4.757 1.00 0.00 C ATOM 90 NZ LYS A 6 -10.589 5.595 5.318 1.00 0.00 N ATOM 0 H LYS A 6 -9.264 -0.299 3.181 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.629 1.693 1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.537 2.110 3.487 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.635 1.433 4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.825 3.155 4.426 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.818 3.863 3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.554 3.622 6.122 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.121 5.097 5.282 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.154 4.343 3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.666 3.492 5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.583 5.716 5.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.524 5.568 6.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.027 6.392 4.957 1.00 0.00 H new ATOM 104 N PRO A 7 -6.217 -0.255 4.260 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 -4.114 -1.429 3.756 1.00 0.00 C ATOM 107 O PRO A 7 -2.896 -1.274 3.682 1.00 0.00 O ATOM 108 CB PRO A 7 -5.270 -1.507 6.021 1.00 0.00 C ATOM 109 CG PRO A 7 -6.722 -1.923 5.851 1.00 0.00 C ATOM 110 CD PRO A 7 -7.328 -1.062 4.754 1.00 0.00 C ATOM 0 HA PRO A 7 -4.303 0.180 5.078 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.619 -2.379 6.087 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.132 -0.936 6.939 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.788 -2.979 5.588 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.269 -1.792 6.785 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.756 -1.675 3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.131 -0.435 5.141 1.00 0.00 H new ATOM 118 N LEU A 8 -4.818 -2.234 2.975 1.00 0.00 N ATOM 119 CA LEU A 8 -4.173 -3.022 1.937 1.00 0.00 C ATOM 120 C LEU A 8 -3.686 -2.090 0.826 1.00 0.00 C ATOM 121 O LEU A 8 -2.572 -2.244 0.327 1.00 0.00 O ATOM 122 CB LEU A 8 -5.108 -4.129 1.447 1.00 0.00 C ATOM 123 CG LEU A 8 -4.513 -5.538 1.402 1.00 0.00 C ATOM 124 CD1 LEU A 8 -3.395 -5.629 0.362 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.043 -5.979 2.790 1.00 0.00 C ATOM 0 H LEU A 8 -5.828 -2.358 3.039 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.295 -3.532 2.334 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -5.986 -4.147 2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.453 -3.869 0.446 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.296 -6.230 1.092 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.990 -6.641 0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.794 -5.387 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.603 -4.924 0.616 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.624 -6.984 2.730 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.281 -5.289 3.152 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.889 -5.979 3.478 1.00 0.00 H new ATOM 137 N GLU A 9 -4.543 -1.145 0.471 1.00 0.00 N ATOM 138 CA GLU A 9 -4.213 -0.189 -0.572 1.00 0.00 C ATOM 139 C GLU A 9 -2.822 0.400 -0.333 1.00 0.00 C ATOM 140 O GLU A 9 -2.092 0.683 -1.281 1.00 0.00 O ATOM 141 CB GLU A 9 -5.269 0.915 -0.658 1.00 0.00 C ATOM 142 CG GLU A 9 -6.139 0.748 -1.905 1.00 0.00 C ATOM 143 CD GLU A 9 -5.997 1.953 -2.839 1.00 0.00 C ATOM 144 OE1 GLU A 9 -4.837 2.359 -3.068 1.00 0.00 O ATOM 145 OE2 GLU A 9 -7.052 2.439 -3.300 1.00 0.00 O ATOM 0 H GLU A 9 -5.466 -1.021 0.887 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.204 -0.713 -1.528 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.897 0.893 0.233 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.780 1.889 -0.679 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.853 -0.162 -2.433 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.182 0.632 -1.612 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 1.318 1.00 0.00 C ATOM 155 C ASP A 10 -0.093 0.252 0.718 1.00 0.00 C ATOM 156 O ASP A 10 0.744 0.747 -0.035 1.00 0.00 O ATOM 157 CB ASP A 10 -1.031 1.122 2.838 1.00 0.00 C ATOM 158 CG ASP A 10 -0.364 2.375 3.407 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.865 2.312 3.629 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.096 3.368 3.608 1.00 0.00 O ATOM 0 H ASP A 10 -3.104 0.329 1.726 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.152 2.139 0.945 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.011 1.008 3.301 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.440 0.252 3.124 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 0.874 -1.961 0.582 1.00 0.00 C ATOM 168 C LYS A 11 1.032 -1.781 -0.929 1.00 0.00 C ATOM 169 O LYS A 11 2.072 -2.120 -1.493 1.00 0.00 O ATOM 170 CB LYS A 11 0.517 -3.388 0.998 1.00 0.00 C ATOM 171 CG LYS A 11 1.503 -4.395 0.402 1.00 0.00 C ATOM 172 CD LYS A 11 2.915 -4.170 0.948 1.00 0.00 C ATOM 173 CE LYS A 11 3.949 -4.193 -0.179 1.00 0.00 C ATOM 174 NZ LYS A 11 5.093 -5.058 0.184 1.00 0.00 N ATOM 0 H LYS A 11 -0.816 -1.429 1.702 1.00 0.00 H new ATOM 0 HA LYS A 11 1.846 -1.757 1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.524 -3.466 2.085 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.494 -3.625 0.668 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.177 -5.409 0.634 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.510 -4.303 -0.684 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.960 -3.213 1.468 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.153 -4.942 1.680 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.487 -4.557 -1.097 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.300 -3.181 -0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.785 -5.062 -0.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.543 -4.694 1.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.756 -6.027 0.352 1.00 0.00 H new ATOM 188 N ILE A 12 -0.014 -1.248 -1.542 1.00 0.00 N ATOM 189 CA ILE A 12 -0.004 -1.019 -2.977 1.00 0.00 C ATOM 190 C ILE A 12 0.487 0.402 -3.260 1.00 0.00 C ATOM 191 O ILE A 12 1.187 0.637 -4.243 1.00 0.00 O ATOM 192 CB ILE A 12 -1.377 -1.326 -3.578 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.205 -2.201 -2.635 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.240 -1.950 -4.968 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.465 -2.719 -3.333 1.00 0.00 C ATOM 0 H ILE A 12 -0.875 -0.968 -1.071 1.00 0.00 H new ATOM 0 HA ILE A 12 0.692 -1.700 -3.466 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.915 -0.386 -3.699 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.603 -3.042 -2.291 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.484 -1.627 -1.751 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.230 -2.158 -5.373 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.717 -1.258 -5.628 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.675 -2.879 -4.896 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.036 -3.338 -2.641 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.076 -1.875 -3.654 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.182 -3.313 -4.202 1.00 0.00 H new ATOM 207 N LEU A 13 0.101 1.314 -2.378 1.00 0.00 N ATOM 208 CA LEU A 13 0.493 2.705 -2.520 1.00 0.00 C ATOM 209 C LEU A 13 1.954 2.865 -2.093 1.00 0.00 C ATOM 210 O LEU A 13 2.664 3.728 -2.607 1.00 0.00 O ATOM 211 CB LEU A 13 -0.473 3.615 -1.759 1.00 0.00 C ATOM 212 CG LEU A 13 0.128 4.411 -0.598 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.679 5.753 -1.081 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.887 4.581 0.533 1.00 0.00 C ATOM 0 H LEU A 13 -0.479 1.115 -1.563 1.00 0.00 H new ATOM 0 HA LEU A 13 0.430 3.014 -3.563 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.912 4.318 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.287 3.003 -1.371 1.00 0.00 H new ATOM 0 HG LEU A 13 0.968 3.845 -0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.100 6.299 -0.237 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.456 5.580 -1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.126 6.338 -1.526 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.435 5.150 1.345 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.762 5.114 0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.189 3.601 0.901 1.00 0.00 H new ATOM 226 N VAL A 14 2.359 2.020 -1.156 1.00 0.00 N ATOM 227 CA VAL A 14 3.722 2.057 -0.654 1.00 0.00 C ATOM 228 C VAL A 14 4.689 1.719 -1.791 1.00 0.00 C ATOM 229 O VAL A 14 5.623 2.472 -2.060 1.00 0.00 O ATOM 230 CB VAL A 14 3.863 1.120 0.548 1.00 0.00 C ATOM 231 CG1 VAL A 14 4.349 -0.263 0.112 1.00 0.00 C ATOM 232 CG2 VAL A 14 4.792 1.721 1.605 1.00 0.00 C ATOM 0 H VAL A 14 1.767 1.306 -0.731 1.00 0.00 H new ATOM 0 HA VAL A 14 3.972 3.058 -0.301 1.00 0.00 H new ATOM 0 HB VAL A 14 2.877 1.001 0.997 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.440 -0.909 0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.633 -0.697 -0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.320 -0.171 -0.374 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.875 1.036 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.779 1.884 1.172 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.385 2.672 1.949 1.00 0.00 H new ATOM 242 N GLN A 15 4.432 0.585 -2.427 1.00 0.00 N ATOM 243 CA GLN A 15 5.267 0.138 -3.529 1.00 0.00 C ATOM 244 C GLN A 15 5.350 1.222 -4.606 1.00 0.00 C ATOM 245 O GLN A 15 6.385 1.384 -5.249 1.00 0.00 O ATOM 246 CB GLN A 15 4.749 -1.177 -4.111 1.00 0.00 C ATOM 247 CG GLN A 15 5.891 -2.173 -4.320 1.00 0.00 C ATOM 248 CD GLN A 15 5.788 -3.340 -3.336 1.00 0.00 C ATOM 249 OE1 GLN A 15 6.300 -3.299 -2.229 1.00 0.00 O ATOM 250 NE2 GLN A 15 5.098 -4.379 -3.798 1.00 0.00 N ATOM 0 H GLN A 15 3.657 -0.038 -2.200 1.00 0.00 H new ATOM 0 HA GLN A 15 6.272 -0.044 -3.148 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.005 -1.607 -3.441 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.250 -0.986 -5.061 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.866 -2.551 -5.342 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.848 -1.667 -4.191 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.695 -4.348 -4.735 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.971 -5.207 -3.216 1.00 0.00 H new ATOM 259 N ALA A 16 4.244 1.934 -4.769 1.00 0.00 N ATOM 260 CA ALA A 16 4.178 2.998 -5.757 1.00 0.00 C ATOM 261 C ALA A 16 5.271 4.028 -5.465 1.00 0.00 C ATOM 262 O ALA A 16 5.953 4.491 -6.378 1.00 0.00 O ATOM 263 CB ALA A 16 2.778 3.614 -5.751 1.00 0.00 C ATOM 0 H ALA A 16 3.387 1.795 -4.234 1.00 0.00 H new ATOM 0 HA ALA A 16 4.356 2.604 -6.758 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.728 4.412 -6.492 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.042 2.847 -5.994 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.564 4.022 -4.763 1.00 0.00 H new ATOM 269 N ASN A 17 5.403 4.357 -4.188 1.00 0.00 N ATOM 270 CA ASN A 17 6.401 5.325 -3.765 1.00 0.00 C ATOM 271 C ASN A 17 7.733 4.609 -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 6.000 -2.454 1.00 0.00 C ATOM 274 CG ASN A 17 6.401 7.474 -2.446 1.00 0.00 C ATOM 275 OD1 ASN A 17 7.325 7.892 -3.124 1.00 0.00 O ATOM 276 ND2 ASN A 17 5.665 8.236 -1.641 1.00 0.00 N ATOM 0 H ASN A 17 4.836 3.971 -3.433 1.00 0.00 H new ATOM 0 HA ASN A 17 6.492 6.079 -4.547 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.914 5.917 -2.319 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.459 5.485 -1.614 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.860 9.234 -1.564 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.905 7.822 -1.101 1.00 0.00 H new ATOM 283 N GLU A 18 7.676 3.576 -2.703 1.00 0.00 N ATOM 284 CA GLU A 18 8.864 2.802 -2.390 1.00 0.00 C ATOM 285 C GLU A 18 9.539 2.320 -3.676 1.00 0.00 C ATOM 286 O GLU A 18 10.699 1.915 -3.658 1.00 0.00 O ATOM 287 CB GLU A 18 8.528 1.626 -1.473 1.00 0.00 C ATOM 288 CG GLU A 18 8.916 1.930 -0.025 1.00 0.00 C ATOM 289 CD GLU A 18 9.978 0.949 0.476 1.00 0.00 C ATOM 290 OE1 GLU A 18 10.927 1.426 1.133 1.00 0.00 O ATOM 291 OE2 GLU A 18 9.815 -0.258 0.191 1.00 0.00 O ATOM 0 H GLU A 18 6.825 3.258 -2.239 1.00 0.00 H new ATOM 0 HA GLU A 18 9.562 3.447 -1.856 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.461 1.410 -1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.053 0.733 -1.814 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.295 2.950 0.047 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.033 1.872 0.612 1.00 0.00 H new ATOM 299 N ALA A 19 8.781 2.378 -4.761 1.00 0.00 N ATOM 300 CA ALA A 19 9.290 1.952 -6.053 1.00 0.00 C ATOM 301 C ALA A 19 10.414 2.893 -6.490 1.00 0.00 C ATOM 302 O ALA A 19 11.446 2.444 -6.985 1.00 0.00 O ATOM 303 CB ALA A 19 8.141 1.906 -7.064 1.00 0.00 C ATOM 0 H ALA A 19 7.818 2.714 -4.772 1.00 0.00 H new ATOM 0 HA ALA A 19 9.709 0.948 -5.988 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.522 1.586 -8.034 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.383 1.201 -6.722 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.698 2.898 -7.157 1.00 0.00 H new ATOM 309 N GLU A 20 10.176 4.180 -6.290 1.00 0.00 N ATOM 310 CA GLU A 20 11.155 5.189 -6.656 1.00 0.00 C ATOM 311 C GLU A 20 12.276 5.242 -5.616 1.00 0.00 C ATOM 312 O GLU A 20 13.403 4.833 -5.892 1.00 0.00 O ATOM 313 CB GLU A 20 10.495 6.559 -6.823 1.00 0.00 C ATOM 314 CG GLU A 20 11.462 7.559 -7.461 1.00 0.00 C ATOM 315 CD GLU A 20 10.865 8.967 -7.475 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.797 9.544 -8.582 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.489 9.434 -6.379 1.00 0.00 O ATOM 0 H GLU A 20 9.318 4.548 -5.879 1.00 0.00 H new ATOM 0 HA GLU A 20 11.590 4.914 -7.617 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.603 6.464 -7.443 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.170 6.931 -5.851 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.402 7.564 -6.909 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.693 7.248 -8.480 1.00 0.00 H new ATOM 325 N THR A 21 11.928 5.750 -4.443 1.00 0.00 N ATOM 326 CA THR A 21 12.891 5.863 -3.361 1.00 0.00 C ATOM 327 C THR A 21 13.625 4.537 -3.161 1.00 0.00 C ATOM 328 O THR A 21 13.332 3.552 -3.837 1.00 0.00 O ATOM 329 CB THR A 21 12.145 6.339 -2.112 1.00 0.00 C ATOM 330 OG1 THR A 21 11.082 7.136 -2.626 1.00 0.00 O ATOM 331 CG2 THR A 21 12.971 7.316 -1.274 1.00 0.00 C ATOM 0 H THR A 21 10.992 6.088 -4.218 1.00 0.00 H new ATOM 0 HA THR A 21 13.664 6.595 -3.594 1.00 0.00 H new ATOM 0 HB THR A 21 11.872 5.478 -1.502 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.546 7.484 -1.883 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.396 7.623 -0.400 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.891 6.830 -0.950 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.215 8.193 -1.873 1.00 0.00 H new ATOM 339 N THR A 22 14.567 4.553 -2.229 1.00 0.00 N ATOM 340 CA THR A 22 15.347 3.363 -1.931 1.00 0.00 C ATOM 341 C THR A 22 14.527 2.386 -1.086 1.00 0.00 C ATOM 342 O THR A 22 13.679 2.802 -0.297 1.00 0.00 O ATOM 343 CB THR A 22 16.647 3.806 -1.257 1.00 0.00 C ATOM 344 OG1 THR A 22 17.391 2.600 -1.113 1.00 0.00 O ATOM 345 CG2 THR A 22 16.428 4.283 0.180 1.00 0.00 C ATOM 0 H THR A 22 14.808 5.371 -1.670 1.00 0.00 H new ATOM 0 HA THR A 22 15.604 2.821 -2.841 1.00 0.00 H new ATOM 0 HB THR A 22 17.104 4.606 -1.839 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.251 2.795 -0.685 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.382 4.586 0.612 1.00 0.00 H new ATOM 0 HG22 THR A 22 15.743 5.131 0.181 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.003 3.472 0.772 1.00 0.00 H new ATOM 353 N THR A 23 14.807 1.106 -1.280 1.00 0.00 N ATOM 354 CA THR A 23 14.107 0.066 -0.546 1.00 0.00 C ATOM 355 C THR A 23 13.862 0.506 0.899 1.00 0.00 C ATOM 356 O THR A 23 14.565 1.373 1.415 1.00 0.00 O ATOM 357 CB THR A 23 14.921 -1.224 -0.659 1.00 0.00 C ATOM 358 OG1 THR A 23 14.016 -2.244 -0.247 1.00 0.00 O ATOM 359 CG2 THR A 23 16.053 -1.293 0.369 1.00 0.00 C ATOM 0 H THR A 23 15.510 0.765 -1.936 1.00 0.00 H new ATOM 0 HA THR A 23 13.119 -0.119 -0.968 1.00 0.00 H new ATOM 0 HB THR A 23 15.336 -1.304 -1.664 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.463 -3.115 -0.292 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.600 -2.228 0.246 1.00 0.00 H new ATOM 0 HG22 THR A 23 16.732 -0.453 0.220 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.635 -1.247 1.374 1.00 0.00 H new ATOM 367 N ALA A 24 12.862 -0.111 1.510 1.00 0.00 N ATOM 368 CA ALA A 24 12.515 0.205 2.886 1.00 0.00 C ATOM 369 C ALA A 24 13.694 -0.144 3.797 1.00 0.00 C ATOM 370 O ALA A 24 13.704 -1.201 4.425 1.00 0.00 O ATOM 371 CB ALA A 24 11.237 -0.539 3.274 1.00 0.00 C ATOM 0 H ALA A 24 12.280 -0.829 1.078 1.00 0.00 H new ATOM 0 HA ALA A 24 12.317 1.271 2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.977 -0.302 4.306 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.424 -0.233 2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.398 -1.613 3.178 1.00 0.00 H new ATOM 377 N SER A 25 14.656 0.765 3.841 1.00 0.00 N ATOM 378 CA SER A 25 15.837 0.566 4.665 1.00 0.00 C ATOM 379 C SER A 25 15.423 0.275 6.109 1.00 0.00 C ATOM 380 O SER A 25 14.813 1.118 6.764 1.00 0.00 O ATOM 381 CB SER A 25 16.757 1.787 4.611 1.00 0.00 C ATOM 382 OG SER A 25 18.126 1.430 4.782 1.00 0.00 O ATOM 0 H SER A 25 14.642 1.642 3.320 1.00 0.00 H new ATOM 0 HA SER A 25 16.389 -0.288 4.273 1.00 0.00 H new ATOM 0 HB2 SER A 25 16.631 2.294 3.654 1.00 0.00 H new ATOM 0 HB3 SER A 25 16.467 2.495 5.388 1.00 0.00 H new ATOM 0 HG SER A 25 18.682 2.236 4.740 1.00 0.00 H new TER 388 SER A 25