USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 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+ 143:sc= -6.96! (180deg=-11!) USER MOD Single : A 2 LYS NZ :NH3+ -169:sc= -4.24! (180deg=-4.48!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 157:sc= 0.834 (180deg=0.0443!) USER MOD Single : A 15 GLN : amide:sc= -3.83! C(o=-3.8!,f=-4.2!) USER MOD Single : A 17 ASN : amide:sc= -11.3! C(o=-11!,f=-12!) USER MOD Single : A 21 THR OG1 : rot -64:sc= 0.292 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 2.217 6.278 -1.929 1.00 0.00 N ATOM 2 CA ALA A 1 2.369 6.526 -3.353 1.00 0.00 C ATOM 3 C ALA A 1 3.509 5.665 -3.899 1.00 0.00 C ATOM 4 O ALA A 1 4.609 5.663 -3.349 1.00 0.00 O ATOM 5 CB ALA A 1 2.604 8.021 -3.587 1.00 0.00 C ATOM 0 H1 ALA A 1 1.974 7.166 -1.446 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.459 5.582 -1.777 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.109 5.908 -1.544 1.00 0.00 H new ATOM 0 HA ALA A 1 1.462 6.249 -3.890 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.718 8.209 -4.655 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.753 8.587 -3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.508 8.333 -3.065 1.00 0.00 H new ATOM 11 N LYS A 2 3.206 4.952 -4.973 1.00 0.00 N ATOM 12 CA LYS A 2 4.191 4.087 -5.599 1.00 0.00 C ATOM 13 C LYS A 2 5.573 4.734 -5.492 1.00 0.00 C ATOM 14 O LYS A 2 6.582 4.038 -5.385 1.00 0.00 O ATOM 15 CB LYS A 2 3.778 3.755 -7.034 1.00 0.00 C ATOM 16 CG LYS A 2 5.002 3.639 -7.945 1.00 0.00 C ATOM 17 CD LYS A 2 4.990 4.727 -9.020 1.00 0.00 C ATOM 18 CE LYS A 2 4.851 6.115 -8.394 1.00 0.00 C ATOM 19 NZ LYS A 2 6.173 6.778 -8.304 1.00 0.00 N ATOM 0 H LYS A 2 2.292 4.955 -5.426 1.00 0.00 H new ATOM 0 HA LYS A 2 4.244 3.131 -5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.220 2.819 -7.048 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.111 4.529 -7.412 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.912 3.721 -7.350 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.017 2.657 -8.417 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.910 4.678 -9.603 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.165 4.552 -9.711 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.172 6.724 -8.991 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.412 6.030 -7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.094 7.631 -7.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.861 6.125 -7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.493 7.044 -9.257 1.00 0.00 H new ATOM 33 N VAL A 3 5.576 6.058 -5.523 1.00 0.00 N ATOM 34 CA VAL A 3 6.817 6.807 -5.429 1.00 0.00 C ATOM 35 C VAL A 3 7.631 6.289 -4.243 1.00 0.00 C ATOM 36 O VAL A 3 8.195 5.197 -4.300 1.00 0.00 O ATOM 37 CB VAL A 3 6.520 8.305 -5.343 1.00 0.00 C ATOM 38 CG1 VAL A 3 5.438 8.590 -4.299 1.00 0.00 C ATOM 39 CG2 VAL A 3 7.792 9.101 -5.046 1.00 0.00 C ATOM 0 H VAL A 3 4.738 6.632 -5.612 1.00 0.00 H new ATOM 0 HA VAL A 3 7.420 6.661 -6.325 1.00 0.00 H new ATOM 0 HB VAL A 3 6.143 8.628 -6.313 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.246 9.662 -4.258 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.522 8.067 -4.573 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.775 8.244 -3.322 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.552 10.163 -4.990 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.212 8.774 -4.095 1.00 0.00 H new ATOM 0 HG23 VAL A 3 8.519 8.935 -5.841 1.00 0.00 H new ATOM 49 N ASN A 4 7.670 7.099 -3.194 1.00 0.00 N ATOM 50 CA ASN A 4 8.407 6.737 -1.995 1.00 0.00 C ATOM 51 C ASN A 4 7.419 6.427 -0.869 1.00 0.00 C ATOM 52 O ASN A 4 7.784 5.809 0.130 1.00 0.00 O ATOM 53 CB ASN A 4 9.306 7.886 -1.534 1.00 0.00 C ATOM 54 CG ASN A 4 10.783 7.537 -1.727 1.00 0.00 C ATOM 55 OD1 ASN A 4 11.418 6.926 -0.885 1.00 0.00 O ATOM 56 ND2 ASN A 4 11.292 7.959 -2.882 1.00 0.00 N ATOM 0 H ASN A 4 7.203 8.005 -3.150 1.00 0.00 H new ATOM 0 HA ASN A 4 9.023 5.868 -2.226 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.065 8.789 -2.096 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.114 8.104 -0.483 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.270 7.775 -3.106 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.704 8.466 -3.544 1.00 0.00 H new ATOM 63 N ILE A 5 6.186 6.872 -1.067 1.00 0.00 N ATOM 64 CA ILE A 5 5.142 6.651 -0.080 1.00 0.00 C ATOM 65 C ILE A 5 4.590 5.233 -0.237 1.00 0.00 C ATOM 66 O ILE A 5 4.079 4.878 -1.298 1.00 0.00 O ATOM 67 CB ILE A 5 4.075 7.742 -0.176 1.00 0.00 C ATOM 68 CG1 ILE A 5 4.651 9.110 0.193 1.00 0.00 C ATOM 69 CG2 ILE A 5 2.852 7.387 0.673 1.00 0.00 C ATOM 70 CD1 ILE A 5 5.909 8.960 1.052 1.00 0.00 C ATOM 0 H ILE A 5 5.887 7.385 -1.897 1.00 0.00 H new ATOM 0 HA ILE A 5 5.549 6.724 0.929 1.00 0.00 H new ATOM 0 HB ILE A 5 3.743 7.804 -1.212 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.889 9.665 -0.714 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.903 9.690 0.734 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.108 8.179 0.588 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.425 6.448 0.321 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.151 7.281 1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.299 9.947 1.301 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.662 8.426 1.969 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.663 8.401 0.498 1.00 0.00 H new ATOM 82 N LYS A 6 4.714 4.462 0.833 1.00 0.00 N ATOM 83 CA LYS A 6 4.233 3.091 0.826 1.00 0.00 C ATOM 84 C LYS A 6 4.435 2.491 -0.566 1.00 0.00 C ATOM 85 O LYS A 6 3.487 2.007 -1.182 1.00 0.00 O ATOM 86 CB LYS A 6 2.786 3.029 1.319 1.00 0.00 C ATOM 87 CG LYS A 6 2.713 3.226 2.835 1.00 0.00 C ATOM 88 CD LYS A 6 2.516 4.702 3.186 1.00 0.00 C ATOM 89 CE LYS A 6 3.848 5.364 3.547 1.00 0.00 C ATOM 90 NZ LYS A 6 3.742 6.068 4.843 1.00 0.00 N ATOM 0 H LYS A 6 5.140 4.760 1.710 1.00 0.00 H new ATOM 0 HA LYS A 6 4.809 2.481 1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.195 3.797 0.820 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.348 2.067 1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.890 2.638 3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.628 2.857 3.298 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.064 5.223 2.342 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.823 4.791 4.023 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.633 4.610 3.599 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.134 6.069 2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.654 6.511 5.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.007 6.801 4.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.490 5.388 5.588 1.00 0.00 H new ATOM 104 N PRO A 7 5.710 2.543 -1.035 1.00 0.00 N ATOM 105 CA PRO A 7 6.049 2.011 -2.344 1.00 0.00 C ATOM 106 C PRO A 7 6.083 0.481 -2.321 1.00 0.00 C ATOM 107 O PRO A 7 5.830 -0.165 -3.336 1.00 0.00 O ATOM 108 CB PRO A 7 7.395 2.630 -2.684 1.00 0.00 C ATOM 109 CG PRO A 7 7.975 3.116 -1.366 1.00 0.00 C ATOM 110 CD PRO A 7 6.859 3.108 -0.335 1.00 0.00 C ATOM 0 HA PRO A 7 5.308 2.260 -3.104 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.053 1.900 -3.155 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.279 3.455 -3.387 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.793 2.470 -1.048 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.385 4.120 -1.477 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.127 2.507 0.534 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.647 4.114 0.026 1.00 0.00 H new ATOM 118 N LEU A 8 6.400 -0.055 -1.151 1.00 0.00 N ATOM 119 CA LEU A 8 6.470 -1.496 -0.983 1.00 0.00 C ATOM 120 C LEU A 8 5.377 -1.946 -0.012 1.00 0.00 C ATOM 121 O LEU A 8 4.848 -3.050 -0.135 1.00 0.00 O ATOM 122 CB LEU A 8 7.880 -1.918 -0.560 1.00 0.00 C ATOM 123 CG LEU A 8 8.883 -2.132 -1.696 1.00 0.00 C ATOM 124 CD1 LEU A 8 10.233 -1.493 -1.362 1.00 0.00 C ATOM 125 CD2 LEU A 8 9.022 -3.619 -2.032 1.00 0.00 C ATOM 0 H LEU A 8 6.611 0.483 -0.311 1.00 0.00 H new ATOM 0 HA LEU A 8 6.282 -2.000 -1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.279 -1.159 0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.805 -2.843 0.012 1.00 0.00 H new ATOM 0 HG LEU A 8 8.501 -1.634 -2.587 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.928 -1.659 -2.185 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.101 -0.422 -1.210 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.633 -1.942 -0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.740 -3.743 -2.842 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.370 -4.160 -1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.054 -4.014 -2.341 1.00 0.00 H new ATOM 137 N GLU A 9 5.072 -1.069 0.932 1.00 0.00 N ATOM 138 CA GLU A 9 4.051 -1.362 1.924 1.00 0.00 C ATOM 139 C GLU A 9 2.660 -1.310 1.286 1.00 0.00 C ATOM 140 O GLU A 9 1.690 -1.792 1.867 1.00 0.00 O ATOM 141 CB GLU A 9 4.146 -0.400 3.110 1.00 0.00 C ATOM 142 CG GLU A 9 2.795 0.264 3.387 1.00 0.00 C ATOM 143 CD GLU A 9 2.843 1.086 4.677 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.749 1.358 5.216 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.971 1.422 5.095 1.00 0.00 O ATOM 0 H GLU A 9 5.514 -0.155 1.032 1.00 0.00 H new ATOM 0 HA GLU A 9 4.219 -2.370 2.302 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.478 -0.941 3.996 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.895 0.364 2.904 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.524 0.908 2.551 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.020 -0.499 3.466 1.00 0.00 H new ATOM 153 N ASP A 10 2.610 -0.722 0.100 1.00 0.00 N ATOM 154 CA ASP A 10 1.355 -0.601 -0.623 1.00 0.00 C ATOM 155 C ASP A 10 1.243 -1.743 -1.634 1.00 0.00 C ATOM 156 O ASP A 10 0.191 -1.936 -2.243 1.00 0.00 O ATOM 157 CB ASP A 10 1.287 0.720 -1.391 1.00 0.00 C ATOM 158 CG ASP A 10 -0.052 1.002 -2.075 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.009 1.520 -3.211 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.086 0.693 -1.446 1.00 0.00 O ATOM 0 H ASP A 10 3.418 -0.324 -0.379 1.00 0.00 H new ATOM 0 HA ASP A 10 0.542 -0.638 0.102 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.504 1.536 -0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.072 0.724 -2.147 1.00 0.00 H new ATOM 166 N LYS A 11 2.340 -2.470 -1.783 1.00 0.00 N ATOM 167 CA LYS A 11 2.378 -3.587 -2.710 1.00 0.00 C ATOM 168 C LYS A 11 2.248 -4.896 -1.930 1.00 0.00 C ATOM 169 O LYS A 11 1.783 -5.901 -2.468 1.00 0.00 O ATOM 170 CB LYS A 11 3.631 -3.514 -3.586 1.00 0.00 C ATOM 171 CG LYS A 11 4.123 -2.072 -3.723 1.00 0.00 C ATOM 172 CD LYS A 11 3.404 -1.354 -4.866 1.00 0.00 C ATOM 173 CE LYS A 11 3.725 0.142 -4.862 1.00 0.00 C ATOM 174 NZ LYS A 11 4.981 0.403 -5.601 1.00 0.00 N ATOM 0 H LYS A 11 3.210 -2.307 -1.276 1.00 0.00 H new ATOM 0 HA LYS A 11 1.534 -3.540 -3.398 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.418 -4.131 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.413 -3.923 -4.573 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.954 -1.536 -2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.198 -2.066 -3.904 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.702 -1.791 -5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.328 -1.499 -4.771 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.905 0.697 -5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.819 0.497 -3.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.993 1.390 -5.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.794 0.236 -4.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.040 -0.234 -6.421 1.00 0.00 H new ATOM 188 N ILE A 12 2.668 -4.844 -0.675 1.00 0.00 N ATOM 189 CA ILE A 12 2.605 -6.014 0.185 1.00 0.00 C ATOM 190 C ILE A 12 1.286 -5.998 0.963 1.00 0.00 C ATOM 191 O ILE A 12 0.866 -7.023 1.500 1.00 0.00 O ATOM 192 CB ILE A 12 3.844 -6.092 1.078 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.964 -4.846 1.959 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.106 -6.328 0.245 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.999 -4.916 3.143 1.00 0.00 C ATOM 0 H ILE A 12 3.054 -4.010 -0.232 1.00 0.00 H new ATOM 0 HA ILE A 12 2.614 -6.926 -0.412 1.00 0.00 H new ATOM 0 HB ILE A 12 3.732 -6.948 1.744 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.987 -4.752 2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.754 -3.956 1.366 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.973 -6.379 0.904 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.010 -7.266 -0.303 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.235 -5.507 -0.461 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.105 -4.018 3.752 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.976 -4.986 2.775 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.228 -5.794 3.747 1.00 0.00 H new ATOM 207 N LEU A 13 0.671 -4.826 1.000 1.00 0.00 N ATOM 208 CA LEU A 13 -0.589 -4.664 1.704 1.00 0.00 C ATOM 209 C LEU A 13 -1.746 -4.927 0.737 1.00 0.00 C ATOM 210 O LEU A 13 -2.582 -5.793 0.985 1.00 0.00 O ATOM 211 CB LEU A 13 -0.654 -3.293 2.380 1.00 0.00 C ATOM 212 CG LEU A 13 0.213 -3.118 3.628 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.003 -1.739 4.254 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.038 -4.247 4.631 1.00 0.00 C ATOM 0 H LEU A 13 1.022 -3.979 0.554 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.671 -5.395 2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.363 -2.537 1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.691 -3.093 2.651 1.00 0.00 H new ATOM 0 HG LEU A 13 1.259 -3.178 3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.631 -1.642 5.139 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.271 -0.967 3.532 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.043 -1.624 4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.590 -4.100 5.509 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.086 -4.242 4.930 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.203 -5.204 4.169 1.00 0.00 H new ATOM 226 N VAL A 14 -1.755 -4.162 -0.346 1.00 0.00 N ATOM 227 CA VAL A 14 -2.796 -4.303 -1.351 1.00 0.00 C ATOM 228 C VAL A 14 -3.121 -5.786 -1.539 1.00 0.00 C ATOM 229 O VAL A 14 -4.221 -6.135 -1.966 1.00 0.00 O ATOM 230 CB VAL A 14 -2.363 -3.617 -2.648 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.986 -4.305 -3.866 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.712 -2.127 -2.624 1.00 0.00 C ATOM 0 H VAL A 14 -1.059 -3.444 -0.549 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.712 -3.809 -1.026 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.280 -3.706 -2.728 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.662 -3.798 -4.775 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.667 -5.347 -3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.073 -4.260 -3.793 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.393 -1.664 -3.558 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.789 -2.007 -2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.202 -1.647 -1.788 1.00 0.00 H new ATOM 242 N GLN A 15 -2.145 -6.620 -1.209 1.00 0.00 N ATOM 243 CA GLN A 15 -2.314 -8.056 -1.336 1.00 0.00 C ATOM 244 C GLN A 15 -3.177 -8.593 -0.192 1.00 0.00 C ATOM 245 O GLN A 15 -4.214 -9.211 -0.428 1.00 0.00 O ATOM 246 CB GLN A 15 -0.959 -8.767 -1.380 1.00 0.00 C ATOM 247 CG GLN A 15 0.183 -7.760 -1.534 1.00 0.00 C ATOM 248 CD GLN A 15 1.450 -8.443 -2.055 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.872 -8.247 -3.182 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.029 -9.252 -1.174 1.00 0.00 N ATOM 0 H GLN A 15 -1.235 -6.327 -0.854 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.825 -8.259 -2.277 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.818 -9.346 -0.467 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.941 -9.473 -2.211 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.116 -6.968 -2.221 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.389 -7.288 -0.573 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.622 -9.370 -0.246 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.880 -9.754 -1.426 1.00 0.00 H new ATOM 259 N ALA A 16 -2.717 -8.337 1.025 1.00 0.00 N ATOM 260 CA ALA A 16 -3.434 -8.785 2.206 1.00 0.00 C ATOM 261 C ALA A 16 -4.624 -7.858 2.458 1.00 0.00 C ATOM 262 O ALA A 16 -5.466 -8.140 3.309 1.00 0.00 O ATOM 263 CB ALA A 16 -2.474 -8.840 3.395 1.00 0.00 C ATOM 0 H ALA A 16 -1.856 -7.825 1.218 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.827 -9.791 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.012 -9.176 4.282 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.664 -9.536 3.177 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.061 -7.847 3.576 1.00 0.00 H new ATOM 269 N ASN A 17 -4.656 -6.769 1.703 1.00 0.00 N ATOM 270 CA ASN A 17 -5.728 -5.797 1.834 1.00 0.00 C ATOM 271 C ASN A 17 -6.824 -6.113 0.813 1.00 0.00 C ATOM 272 O ASN A 17 -8.002 -5.864 1.065 1.00 0.00 O ATOM 273 CB ASN A 17 -5.223 -4.379 1.562 1.00 0.00 C ATOM 274 CG ASN A 17 -4.267 -3.917 2.663 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.443 -2.879 3.280 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.246 -4.744 2.875 1.00 0.00 N ATOM 0 H ASN A 17 -3.956 -6.539 0.998 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.112 -5.853 2.853 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.715 -4.349 0.598 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.068 -3.694 1.498 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.552 -4.525 3.590 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.158 -5.597 2.323 1.00 0.00 H new ATOM 283 N GLU A 18 -6.396 -6.657 -0.316 1.00 0.00 N ATOM 284 CA GLU A 18 -7.326 -7.009 -1.376 1.00 0.00 C ATOM 285 C GLU A 18 -7.439 -5.865 -2.385 1.00 0.00 C ATOM 286 O GLU A 18 -8.079 -6.011 -3.425 1.00 0.00 O ATOM 287 CB GLU A 18 -8.698 -7.373 -0.803 1.00 0.00 C ATOM 288 CG GLU A 18 -9.694 -6.229 -1.000 1.00 0.00 C ATOM 289 CD GLU A 18 -11.069 -6.596 -0.437 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.768 -5.660 0.007 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.389 -7.805 -0.464 1.00 0.00 O ATOM 0 H GLU A 18 -5.418 -6.863 -0.520 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.941 -7.887 -1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.072 -8.274 -1.290 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.604 -7.600 0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.323 -5.330 -0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.782 -5.997 -2.061 1.00 0.00 H new ATOM 299 N ALA A 19 -6.806 -4.753 -2.043 1.00 0.00 N ATOM 300 CA ALA A 19 -6.828 -3.584 -2.907 1.00 0.00 C ATOM 301 C ALA A 19 -7.395 -2.393 -2.133 1.00 0.00 C ATOM 302 O ALA A 19 -7.579 -1.314 -2.693 1.00 0.00 O ATOM 303 CB ALA A 19 -7.634 -3.897 -4.169 1.00 0.00 C ATOM 0 H ALA A 19 -6.275 -4.636 -1.180 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.818 -3.321 -3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.651 -3.021 -4.817 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.172 -4.731 -4.698 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.654 -4.163 -3.892 1.00 0.00 H new ATOM 309 N GLU A 20 -7.658 -2.629 -0.855 1.00 0.00 N ATOM 310 CA GLU A 20 -8.201 -1.590 0.002 1.00 0.00 C ATOM 311 C GLU A 20 -7.083 -0.666 0.490 1.00 0.00 C ATOM 312 O GLU A 20 -6.814 0.365 -0.124 1.00 0.00 O ATOM 313 CB GLU A 20 -8.965 -2.195 1.181 1.00 0.00 C ATOM 314 CG GLU A 20 -10.219 -2.928 0.703 1.00 0.00 C ATOM 315 CD GLU A 20 -11.434 -2.548 1.552 1.00 0.00 C ATOM 316 OE1 GLU A 20 -11.212 -2.150 2.715 1.00 0.00 O ATOM 317 OE2 GLU A 20 -12.559 -2.664 1.017 1.00 0.00 O ATOM 0 H GLU A 20 -7.505 -3.525 -0.393 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.907 -0.998 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.319 -2.887 1.721 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.244 -1.407 1.881 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.411 -2.684 -0.342 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.057 -4.005 0.755 1.00 0.00 H new ATOM 325 N THR A 21 -6.462 -1.069 1.589 1.00 0.00 N ATOM 326 CA THR A 21 -5.380 -0.290 2.166 1.00 0.00 C ATOM 327 C THR A 21 -5.885 1.090 2.592 1.00 0.00 C ATOM 328 O THR A 21 -7.049 1.242 2.959 1.00 0.00 O ATOM 329 CB THR A 21 -4.243 -0.231 1.143 1.00 0.00 C ATOM 330 OG1 THR A 21 -4.546 0.915 0.352 1.00 0.00 O ATOM 331 CG2 THR A 21 -4.288 -1.394 0.149 1.00 0.00 C ATOM 0 H THR A 21 -6.688 -1.925 2.095 1.00 0.00 H new ATOM 0 HA THR A 21 -4.997 -0.756 3.074 1.00 0.00 H new ATOM 0 HB THR A 21 -3.286 -0.237 1.664 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.386 0.767 -0.130 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.460 -1.304 -0.554 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.205 -2.337 0.689 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.231 -1.370 -0.397 1.00 0.00 H new ATOM 339 N THR A 22 -4.983 2.059 2.531 1.00 0.00 N ATOM 340 CA THR A 22 -5.322 3.421 2.907 1.00 0.00 C ATOM 341 C THR A 22 -5.726 4.231 1.673 1.00 0.00 C ATOM 342 O THR A 22 -6.837 4.757 1.607 1.00 0.00 O ATOM 343 CB THR A 22 -4.131 4.015 3.661 1.00 0.00 C ATOM 344 OG1 THR A 22 -4.057 3.245 4.858 1.00 0.00 O ATOM 345 CG2 THR A 22 -4.397 5.441 4.148 1.00 0.00 C ATOM 0 H THR A 22 -4.018 1.928 2.227 1.00 0.00 H new ATOM 0 HA THR A 22 -6.188 3.444 3.569 1.00 0.00 H new ATOM 0 HB THR A 22 -3.254 4.012 3.013 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.309 3.563 5.406 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.520 5.815 4.676 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.607 6.084 3.293 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.254 5.442 4.822 1.00 0.00 H new ATOM 353 N THR A 23 -4.804 4.303 0.726 1.00 0.00 N ATOM 354 CA THR A 23 -5.049 5.040 -0.503 1.00 0.00 C ATOM 355 C THR A 23 -5.762 4.151 -1.523 1.00 0.00 C ATOM 356 O THR A 23 -6.291 3.098 -1.172 1.00 0.00 O ATOM 357 CB THR A 23 -3.709 5.586 -1.003 1.00 0.00 C ATOM 358 OG1 THR A 23 -2.980 4.422 -1.379 1.00 0.00 O ATOM 359 CG2 THR A 23 -2.875 6.204 0.120 1.00 0.00 C ATOM 0 H THR A 23 -3.885 3.863 0.784 1.00 0.00 H new ATOM 0 HA THR A 23 -5.716 5.885 -0.332 1.00 0.00 H new ATOM 0 HB THR A 23 -3.886 6.333 -1.777 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.098 4.683 -1.717 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.935 6.576 -0.287 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.427 7.029 0.571 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.668 5.448 0.878 1.00 0.00 H new ATOM 367 N ALA A 24 -5.753 4.608 -2.767 1.00 0.00 N ATOM 368 CA ALA A 24 -6.393 3.868 -3.841 1.00 0.00 C ATOM 369 C ALA A 24 -5.334 3.442 -4.861 1.00 0.00 C ATOM 370 O ALA A 24 -5.009 2.259 -4.965 1.00 0.00 O ATOM 371 CB ALA A 24 -7.493 4.725 -4.469 1.00 0.00 C ATOM 0 H ALA A 24 -5.312 5.482 -3.055 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.865 2.964 -3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.972 4.169 -5.275 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.235 4.978 -3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.057 5.640 -4.869 1.00 0.00 H new ATOM 377 N SER A 25 -4.826 4.426 -5.587 1.00 0.00 N ATOM 378 CA SER A 25 -3.812 4.167 -6.594 1.00 0.00 C ATOM 379 C SER A 25 -2.605 5.080 -6.367 1.00 0.00 C ATOM 380 O SER A 25 -1.514 4.808 -6.868 1.00 0.00 O ATOM 381 CB SER A 25 -4.371 4.367 -8.003 1.00 0.00 C ATOM 382 OG SER A 25 -4.206 3.206 -8.813 1.00 0.00 O ATOM 0 H SER A 25 -5.098 5.405 -5.498 1.00 0.00 H new ATOM 0 HA SER A 25 -3.496 3.128 -6.502 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.430 4.618 -7.941 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.870 5.212 -8.475 1.00 0.00 H new ATOM 0 HG SER A 25 -4.577 3.374 -9.704 1.00 0.00 H new TER 388 SER A 25