USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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 GLY N :NH3+ 175:sc= 0.835 (180deg=0.705) USER MOD Single : A 7 LYS NZ :NH3+ -114:sc= -0.0439 (180deg=-2.22!) USER MOD Single : A 11 LYS NZ :NH3+ 133:sc= -2.59! (180deg=-5.21!) USER MOD Single : A 16 HIS : no HD1:sc= -0.221 X(o=-0.22,f=-0.16) USER MOD Single : A 19 SER OG : rot 27:sc= 0.865 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.630 -4.199 1.388 1.00 0.00 N ATOM 2 CA GLY A 1 -15.258 -2.871 1.132 1.00 0.00 C ATOM 3 C GLY A 1 -14.301 -1.765 1.564 1.00 0.00 C ATOM 4 O GLY A 1 -13.125 -1.771 1.203 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.313 -4.953 1.173 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.791 -4.309 0.783 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.347 -4.262 2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.496 -2.767 0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.197 -2.789 1.680 1.00 0.00 H new ATOM 10 N VAL A 2 -14.816 -0.817 2.339 1.00 0.00 N ATOM 11 CA VAL A 2 -13.999 0.293 2.816 1.00 0.00 C ATOM 12 C VAL A 2 -12.677 -0.216 3.380 1.00 0.00 C ATOM 13 O VAL A 2 -11.676 0.500 3.387 1.00 0.00 O ATOM 14 CB VAL A 2 -14.753 1.067 3.899 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.945 0.173 5.124 1.00 0.00 C ATOM 16 CG2 VAL A 2 -13.949 2.308 4.294 1.00 0.00 C ATOM 0 H VAL A 2 -15.788 -0.794 2.649 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.790 0.953 1.974 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.727 1.372 3.516 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.482 0.724 5.896 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.518 -0.711 4.843 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.972 -0.133 5.507 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.486 2.859 5.066 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.975 2.004 4.677 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.812 2.946 3.421 1.00 0.00 H new ATOM 26 N VAL A 3 -12.681 -1.457 3.855 1.00 0.00 N ATOM 27 CA VAL A 3 -11.474 -2.048 4.423 1.00 0.00 C ATOM 28 C VAL A 3 -10.446 -2.334 3.333 1.00 0.00 C ATOM 29 O VAL A 3 -9.298 -1.900 3.422 1.00 0.00 O ATOM 30 CB VAL A 3 -11.824 -3.348 5.151 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.554 -3.958 5.749 1.00 0.00 C ATOM 32 CG2 VAL A 3 -12.822 -3.050 6.272 1.00 0.00 C ATOM 0 H VAL A 3 -13.498 -2.068 3.859 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.044 -1.338 5.129 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.267 -4.051 4.446 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.804 -4.884 6.267 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.842 -4.170 4.952 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.110 -3.256 6.455 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.072 -3.975 6.792 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.378 -2.347 6.977 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.727 -2.616 5.847 1.00 0.00 H new ATOM 42 N ASP A 4 -10.862 -3.067 2.306 1.00 0.00 N ATOM 43 CA ASP A 4 -9.960 -3.403 1.208 1.00 0.00 C ATOM 44 C ASP A 4 -9.436 -2.139 0.535 1.00 0.00 C ATOM 45 O ASP A 4 -8.297 -2.102 0.069 1.00 0.00 O ATOM 46 CB ASP A 4 -10.687 -4.272 0.179 1.00 0.00 C ATOM 47 CG ASP A 4 -11.754 -3.453 -0.538 1.00 0.00 C ATOM 48 OD1 ASP A 4 -12.921 -3.646 -0.241 1.00 0.00 O ATOM 49 OD2 ASP A 4 -11.389 -2.646 -1.377 1.00 0.00 O ATOM 0 H ASP A 4 -11.808 -3.437 2.210 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.115 -3.957 1.616 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.973 -4.667 -0.544 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.146 -5.128 0.674 1.00 0.00 H new ATOM 54 N ILE A 5 -10.270 -1.105 0.486 1.00 0.00 N ATOM 55 CA ILE A 5 -9.869 0.151 -0.135 1.00 0.00 C ATOM 56 C ILE A 5 -8.749 0.810 0.666 1.00 0.00 C ATOM 57 O ILE A 5 -7.758 1.270 0.099 1.00 0.00 O ATOM 58 CB ILE A 5 -11.068 1.100 -0.227 1.00 0.00 C ATOM 59 CG1 ILE A 5 -12.042 0.580 -1.289 1.00 0.00 C ATOM 60 CG2 ILE A 5 -10.588 2.500 -0.621 1.00 0.00 C ATOM 61 CD1 ILE A 5 -13.355 1.362 -1.211 1.00 0.00 C ATOM 0 H ILE A 5 -11.217 -1.111 0.864 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.503 -0.063 -1.139 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.568 1.149 0.740 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -11.603 0.685 -2.281 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.230 -0.482 -1.135 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.443 3.173 -0.686 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.891 2.870 0.130 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.088 2.454 -1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.046 0.990 -1.968 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.796 1.234 -0.223 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.160 2.420 -1.387 1.00 0.00 H new ATOM 73 N LEU A 6 -8.913 0.853 1.985 1.00 0.00 N ATOM 74 CA LEU A 6 -7.908 1.460 2.844 1.00 0.00 C ATOM 75 C LEU A 6 -6.625 0.632 2.840 1.00 0.00 C ATOM 76 O LEU A 6 -5.526 1.177 2.931 1.00 0.00 O ATOM 77 CB LEU A 6 -8.471 1.615 4.270 1.00 0.00 C ATOM 78 CG LEU A 6 -7.953 0.503 5.200 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.501 0.791 5.619 1.00 0.00 C ATOM 80 CD2 LEU A 6 -8.841 0.436 6.449 1.00 0.00 C ATOM 0 H LEU A 6 -9.725 0.478 2.476 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.659 2.450 2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.188 2.588 4.671 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.560 1.587 4.238 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.984 -0.449 4.670 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.148 -0.003 6.276 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.869 0.836 4.732 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.457 1.744 6.146 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.479 -0.350 7.111 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.809 1.393 6.970 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.867 0.218 6.154 1.00 0.00 H new ATOM 92 N LYS A 7 -6.771 -0.684 2.724 1.00 0.00 N ATOM 93 CA LYS A 7 -5.608 -1.562 2.699 1.00 0.00 C ATOM 94 C LYS A 7 -4.734 -1.214 1.500 1.00 0.00 C ATOM 95 O LYS A 7 -3.618 -1.715 1.361 1.00 0.00 O ATOM 96 CB LYS A 7 -6.055 -3.030 2.617 1.00 0.00 C ATOM 97 CG LYS A 7 -5.726 -3.755 3.925 1.00 0.00 C ATOM 98 CD LYS A 7 -6.603 -3.190 5.039 1.00 0.00 C ATOM 99 CE LYS A 7 -6.827 -4.255 6.116 1.00 0.00 C ATOM 100 NZ LYS A 7 -7.611 -3.667 7.239 1.00 0.00 N ATOM 0 H LYS A 7 -7.670 -1.160 2.647 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.034 -1.423 3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.126 -3.082 2.423 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.556 -3.524 1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.899 -4.826 3.816 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.672 -3.626 4.173 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.129 -2.312 5.477 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.560 -2.866 4.631 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.359 -5.108 5.694 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.869 -4.625 6.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.020 -3.633 8.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.910 -2.704 6.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.450 -4.254 7.421 1.00 0.00 H new ATOM 114 N GLY A 8 -5.255 -0.346 0.639 1.00 0.00 N ATOM 115 CA GLY A 8 -4.520 0.074 -0.547 1.00 0.00 C ATOM 116 C GLY A 8 -3.217 0.759 -0.155 1.00 0.00 C ATOM 117 O GLY A 8 -2.149 0.426 -0.664 1.00 0.00 O ATOM 0 H GLY A 8 -6.177 0.078 0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.308 -0.791 -1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.132 0.755 -1.138 1.00 0.00 H new ATOM 121 N ALA A 9 -3.317 1.718 0.758 1.00 0.00 N ATOM 122 CA ALA A 9 -2.141 2.444 1.221 1.00 0.00 C ATOM 123 C ALA A 9 -1.332 1.585 2.190 1.00 0.00 C ATOM 124 O ALA A 9 -0.110 1.702 2.267 1.00 0.00 O ATOM 125 CB ALA A 9 -2.567 3.739 1.917 1.00 0.00 C ATOM 0 H ALA A 9 -4.194 2.009 1.190 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.520 2.684 0.358 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.682 4.276 2.260 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.121 4.363 1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.201 3.501 2.771 1.00 0.00 H new ATOM 131 N ALA A 10 -2.026 0.729 2.931 1.00 0.00 N ATOM 132 CA ALA A 10 -1.366 -0.140 3.900 1.00 0.00 C ATOM 133 C ALA A 10 -0.293 -1.000 3.235 1.00 0.00 C ATOM 134 O ALA A 10 0.838 -1.073 3.715 1.00 0.00 O ATOM 135 CB ALA A 10 -2.399 -1.045 4.574 1.00 0.00 C ATOM 0 H ALA A 10 -3.039 0.618 2.881 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.885 0.493 4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.900 -1.691 5.296 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.140 -0.432 5.087 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.893 -1.657 3.820 1.00 0.00 H new ATOM 141 N LYS A 11 -0.656 -1.660 2.139 1.00 0.00 N ATOM 142 CA LYS A 11 0.289 -2.521 1.433 1.00 0.00 C ATOM 143 C LYS A 11 1.289 -1.695 0.626 1.00 0.00 C ATOM 144 O LYS A 11 2.438 -2.099 0.452 1.00 0.00 O ATOM 145 CB LYS A 11 -0.467 -3.468 0.498 1.00 0.00 C ATOM 146 CG LYS A 11 -1.102 -2.668 -0.641 1.00 0.00 C ATOM 147 CD LYS A 11 -2.253 -3.469 -1.255 1.00 0.00 C ATOM 148 CE LYS A 11 -1.756 -4.857 -1.668 1.00 0.00 C ATOM 149 NZ LYS A 11 -1.754 -5.759 -0.481 1.00 0.00 N ATOM 0 H LYS A 11 -1.587 -1.617 1.724 1.00 0.00 H new ATOM 0 HA LYS A 11 0.839 -3.100 2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.214 -4.217 0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.237 -4.004 1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.470 -1.713 -0.266 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.355 -2.445 -1.402 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.067 -3.563 -0.536 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.653 -2.943 -2.122 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.397 -5.267 -2.448 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.752 -4.786 -2.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.197 -6.666 -0.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.775 -5.926 -0.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.289 -5.316 0.293 1.00 0.00 H new ATOM 163 N ASP A 12 0.849 -0.542 0.135 1.00 0.00 N ATOM 164 CA ASP A 12 1.724 0.321 -0.652 1.00 0.00 C ATOM 165 C ASP A 12 2.755 0.989 0.247 1.00 0.00 C ATOM 166 O ASP A 12 3.950 0.980 -0.046 1.00 0.00 O ATOM 167 CB ASP A 12 0.888 1.388 -1.355 1.00 0.00 C ATOM 168 CG ASP A 12 1.578 1.838 -2.639 1.00 0.00 C ATOM 169 OD1 ASP A 12 1.979 2.990 -2.700 1.00 0.00 O ATOM 170 OD2 ASP A 12 1.694 1.027 -3.542 1.00 0.00 O ATOM 0 H ASP A 12 -0.098 -0.185 0.265 1.00 0.00 H new ATOM 0 HA ASP A 12 2.245 -0.284 -1.394 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.101 0.992 -1.585 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.744 2.242 -0.693 1.00 0.00 H new ATOM 175 N ILE A 13 2.282 1.549 1.353 1.00 0.00 N ATOM 176 CA ILE A 13 3.167 2.199 2.305 1.00 0.00 C ATOM 177 C ILE A 13 4.263 1.229 2.715 1.00 0.00 C ATOM 178 O ILE A 13 5.344 1.631 3.142 1.00 0.00 O ATOM 179 CB ILE A 13 2.376 2.650 3.537 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.518 3.866 3.173 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.342 3.028 4.663 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.423 4.053 4.225 1.00 0.00 C ATOM 0 H ILE A 13 1.295 1.565 1.610 1.00 0.00 H new ATOM 0 HA ILE A 13 3.616 3.077 1.840 1.00 0.00 H new ATOM 0 HB ILE A 13 1.734 1.835 3.872 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.140 4.759 3.118 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.071 3.727 2.189 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.775 3.348 5.537 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.953 2.164 4.924 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.987 3.842 4.331 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.187 4.918 3.965 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.205 3.163 4.258 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.880 4.211 5.202 1.00 0.00 H new ATOM 194 N ALA A 14 3.958 -0.059 2.591 1.00 0.00 N ATOM 195 CA ALA A 14 4.905 -1.110 2.959 1.00 0.00 C ATOM 196 C ALA A 14 5.562 -1.716 1.720 1.00 0.00 C ATOM 197 O ALA A 14 6.633 -2.317 1.811 1.00 0.00 O ATOM 198 CB ALA A 14 4.180 -2.208 3.741 1.00 0.00 C ATOM 0 H ALA A 14 3.064 -0.401 2.239 1.00 0.00 H new ATOM 0 HA ALA A 14 5.683 -0.666 3.580 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.889 -2.990 4.013 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.743 -1.783 4.645 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.390 -2.634 3.122 1.00 0.00 H new ATOM 204 N GLY A 15 4.912 -1.572 0.568 1.00 0.00 N ATOM 205 CA GLY A 15 5.442 -2.125 -0.676 1.00 0.00 C ATOM 206 C GLY A 15 6.091 -1.045 -1.532 1.00 0.00 C ATOM 207 O GLY A 15 7.293 -1.086 -1.795 1.00 0.00 O ATOM 0 H GLY A 15 4.024 -1.081 0.470 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.174 -2.900 -0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.637 -2.601 -1.236 1.00 0.00 H new ATOM 211 N HIS A 16 5.291 -0.080 -1.966 1.00 0.00 N ATOM 212 CA HIS A 16 5.797 1.004 -2.792 1.00 0.00 C ATOM 213 C HIS A 16 7.022 1.634 -2.139 1.00 0.00 C ATOM 214 O HIS A 16 7.991 1.980 -2.816 1.00 0.00 O ATOM 215 CB HIS A 16 4.703 2.055 -2.976 1.00 0.00 C ATOM 216 CG HIS A 16 5.295 3.331 -3.503 1.00 0.00 C ATOM 217 ND1 HIS A 16 6.053 3.376 -4.662 1.00 0.00 N ATOM 218 CD2 HIS A 16 5.247 4.617 -3.034 1.00 0.00 C ATOM 219 CE1 HIS A 16 6.426 4.656 -4.851 1.00 0.00 C ATOM 220 NE2 HIS A 16 5.962 5.455 -3.887 1.00 0.00 N ATOM 0 H HIS A 16 4.293 -0.027 -1.760 1.00 0.00 H new ATOM 0 HA HIS A 16 6.086 0.609 -3.766 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.945 1.685 -3.666 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.204 2.242 -2.025 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.733 4.933 -2.139 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.027 4.995 -5.681 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.101 6.461 -3.795 1.00 0.00 H new ATOM 228 N LEU A 17 6.973 1.777 -0.820 1.00 0.00 N ATOM 229 CA LEU A 17 8.077 2.359 -0.081 1.00 0.00 C ATOM 230 C LEU A 17 9.289 1.438 -0.128 1.00 0.00 C ATOM 231 O LEU A 17 10.424 1.892 -0.279 1.00 0.00 O ATOM 232 CB LEU A 17 7.643 2.562 1.367 1.00 0.00 C ATOM 233 CG LEU A 17 6.724 3.788 1.490 1.00 0.00 C ATOM 234 CD1 LEU A 17 7.557 5.074 1.496 1.00 0.00 C ATOM 235 CD2 LEU A 17 5.728 3.834 0.324 1.00 0.00 C ATOM 0 H LEU A 17 6.179 1.497 -0.244 1.00 0.00 H new ATOM 0 HA LEU A 17 8.351 3.314 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.122 1.673 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.520 2.694 2.000 1.00 0.00 H new ATOM 0 HG LEU A 17 6.172 3.708 2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.895 5.936 1.584 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.245 5.058 2.341 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.124 5.145 0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.086 4.709 0.428 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.273 3.894 -0.618 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.116 2.932 0.332 1.00 0.00 H new ATOM 247 N ALA A 18 9.037 0.142 0.007 1.00 0.00 N ATOM 248 CA ALA A 18 10.111 -0.845 -0.016 1.00 0.00 C ATOM 249 C ALA A 18 10.937 -0.714 -1.293 1.00 0.00 C ATOM 250 O ALA A 18 12.166 -0.746 -1.252 1.00 0.00 O ATOM 251 CB ALA A 18 9.527 -2.255 0.075 1.00 0.00 C ATOM 0 H ALA A 18 8.104 -0.249 0.133 1.00 0.00 H new ATOM 0 HA ALA A 18 10.760 -0.665 0.841 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.336 -2.986 0.057 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.966 -2.357 1.004 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.862 -2.429 -0.771 1.00 0.00 H new ATOM 257 N SER A 19 10.255 -0.572 -2.424 1.00 0.00 N ATOM 258 CA SER A 19 10.940 -0.444 -3.703 1.00 0.00 C ATOM 259 C SER A 19 11.612 0.920 -3.824 1.00 0.00 C ATOM 260 O SER A 19 12.613 1.068 -4.525 1.00 0.00 O ATOM 261 CB SER A 19 9.948 -0.630 -4.851 1.00 0.00 C ATOM 262 OG SER A 19 8.744 0.062 -4.548 1.00 0.00 O ATOM 0 H SER A 19 9.237 -0.543 -2.481 1.00 0.00 H new ATOM 0 HA SER A 19 11.706 -1.217 -3.757 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.374 -0.252 -5.780 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.744 -1.690 -5.002 1.00 0.00 H new ATOM 0 HG SER A 19 8.939 0.807 -3.942 1.00 0.00 H new ATOM 268 N LYS A 20 11.057 1.913 -3.137 1.00 0.00 N ATOM 269 CA LYS A 20 11.617 3.256 -3.179 1.00 0.00 C ATOM 270 C LYS A 20 13.118 3.214 -2.917 1.00 0.00 C ATOM 271 O LYS A 20 13.887 3.951 -3.533 1.00 0.00 O ATOM 272 CB LYS A 20 10.939 4.138 -2.137 1.00 0.00 C ATOM 273 CG LYS A 20 11.211 5.611 -2.456 1.00 0.00 C ATOM 274 CD LYS A 20 10.492 6.501 -1.438 1.00 0.00 C ATOM 275 CE LYS A 20 11.087 6.284 -0.044 1.00 0.00 C ATOM 276 NZ LYS A 20 10.845 7.495 0.792 1.00 0.00 N ATOM 0 H LYS A 20 10.228 1.814 -2.551 1.00 0.00 H new ATOM 0 HA LYS A 20 11.443 3.673 -4.171 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.865 3.949 -2.129 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.313 3.896 -1.142 1.00 0.00 H new ATOM 0 HG2 LYS A 20 12.283 5.806 -2.431 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.868 5.844 -3.464 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.589 7.548 -1.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.427 6.270 -1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.635 5.409 0.424 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.157 6.089 -0.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.249 7.349 1.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.296 8.320 0.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.822 7.662 0.874 1.00 0.00 H new ATOM 290 N VAL A 21 13.525 2.346 -1.997 1.00 0.00 N ATOM 291 CA VAL A 21 14.935 2.212 -1.655 1.00 0.00 C ATOM 292 C VAL A 21 15.615 1.174 -2.547 1.00 0.00 C ATOM 293 O VAL A 21 16.816 1.258 -2.802 1.00 0.00 O ATOM 294 CB VAL A 21 15.073 1.810 -0.184 1.00 0.00 C ATOM 295 CG1 VAL A 21 14.229 0.565 0.092 1.00 0.00 C ATOM 296 CG2 VAL A 21 16.541 1.513 0.131 1.00 0.00 C ATOM 0 H VAL A 21 12.902 1.728 -1.478 1.00 0.00 H new ATOM 0 HA VAL A 21 15.424 3.173 -1.816 1.00 0.00 H new ATOM 0 HB VAL A 21 14.725 2.628 0.446 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.330 0.282 1.140 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.183 0.779 -0.127 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.572 -0.254 -0.540 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.638 1.227 1.178 1.00 0.00 H new ATOM 0 HG22 VAL A 21 16.891 0.697 -0.502 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.141 2.403 -0.059 1.00 0.00 H new ATOM 306 N MET A 22 14.842 0.198 -3.022 1.00 0.00 N ATOM 307 CA MET A 22 15.393 -0.845 -3.889 1.00 0.00 C ATOM 308 C MET A 22 15.037 -0.567 -5.347 1.00 0.00 C ATOM 309 O MET A 22 14.961 -1.490 -6.157 1.00 0.00 O ATOM 310 CB MET A 22 14.845 -2.217 -3.484 1.00 0.00 C ATOM 311 CG MET A 22 15.351 -2.595 -2.083 1.00 0.00 C ATOM 312 SD MET A 22 15.642 -4.381 -2.008 1.00 0.00 S ATOM 313 CE MET A 22 13.977 -4.860 -1.484 1.00 0.00 C ATOM 0 H MET A 22 13.845 0.107 -2.825 1.00 0.00 H new ATOM 0 HA MET A 22 16.477 -0.844 -3.778 1.00 0.00 H new ATOM 0 HB2 MET A 22 13.755 -2.199 -3.493 1.00 0.00 H new ATOM 0 HB3 MET A 22 15.157 -2.970 -4.207 1.00 0.00 H new ATOM 0 HG2 MET A 22 16.272 -2.056 -1.859 1.00 0.00 H new ATOM 0 HG3 MET A 22 14.620 -2.303 -1.329 1.00 0.00 H new ATOM 0 HE1 MET A 22 13.928 -5.943 -1.373 1.00 0.00 H new ATOM 0 HE2 MET A 22 13.746 -4.387 -0.530 1.00 0.00 H new ATOM 0 HE3 MET A 22 13.253 -4.539 -2.233 1.00 0.00 H new HETATM 323 N NH2 A 23 14.813 0.660 -5.730 1.00 0.00 N TER 326 NH2 A 23