USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 142:sc= 0.00498 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl -159:sc= -0.309 (180deg=-1.8!) USER MOD Single : A 4 ASN : amide:sc= 0.783 K(o=0.78,f=-5.2!) USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= 1.26 (180deg=1.11) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 22 LYS NZ :NH3+ 135:sc= 0.917 (180deg=-1.35!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0613 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.363 -18.995 18.687 1.00 0.00 N ATOM 2 CA GLY A 1 5.306 -18.261 19.417 1.00 0.00 C ATOM 3 C GLY A 1 4.906 -16.992 18.700 1.00 0.00 C ATOM 4 O GLY A 1 5.767 -16.260 18.205 1.00 0.00 O ATOM 0 H1 GLY A 1 7.033 -19.407 19.368 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.932 -19.754 18.122 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.869 -18.340 18.057 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.433 -18.903 19.534 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.659 -18.017 20.419 1.00 0.00 H new ATOM 10 N SER A 2 3.599 -16.740 18.644 1.00 0.00 N ATOM 11 CA SER A 2 3.050 -15.549 18.000 1.00 0.00 C ATOM 12 C SER A 2 3.448 -15.484 16.524 1.00 0.00 C ATOM 13 O SER A 2 3.669 -16.514 15.883 1.00 0.00 O ATOM 14 CB SER A 2 3.502 -14.287 18.745 1.00 0.00 C ATOM 15 OG SER A 2 3.454 -14.483 20.149 1.00 0.00 O ATOM 0 H SER A 2 2.891 -17.356 19.044 1.00 0.00 H new ATOM 0 HA SER A 2 1.962 -15.608 18.044 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.517 -14.027 18.445 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.863 -13.448 18.469 1.00 0.00 H new ATOM 0 HG SER A 2 3.748 -13.666 20.604 1.00 0.00 H new ATOM 21 N MET A 3 3.527 -14.273 15.987 1.00 0.00 N ATOM 22 CA MET A 3 3.900 -14.075 14.595 1.00 0.00 C ATOM 23 C MET A 3 5.314 -13.523 14.509 1.00 0.00 C ATOM 24 O MET A 3 5.573 -12.565 13.782 1.00 0.00 O ATOM 25 CB MET A 3 2.928 -13.109 13.917 1.00 0.00 C ATOM 26 CG MET A 3 1.758 -13.795 13.235 1.00 0.00 C ATOM 27 SD MET A 3 1.324 -13.039 11.653 1.00 0.00 S ATOM 28 CE MET A 3 1.597 -11.300 12.009 1.00 0.00 C ATOM 0 H MET A 3 3.337 -13.411 16.498 1.00 0.00 H new ATOM 0 HA MET A 3 3.858 -15.037 14.083 1.00 0.00 H new ATOM 0 HB2 MET A 3 2.544 -12.412 14.662 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.472 -12.519 13.179 1.00 0.00 H new ATOM 0 HG2 MET A 3 2.002 -14.845 13.075 1.00 0.00 H new ATOM 0 HG3 MET A 3 0.891 -13.766 13.895 1.00 0.00 H new ATOM 0 HE1 MET A 3 1.039 -10.691 11.298 1.00 0.00 H new ATOM 0 HE2 MET A 3 1.258 -11.078 13.021 1.00 0.00 H new ATOM 0 HE3 MET A 3 2.660 -11.074 11.924 1.00 0.00 H new ATOM 38 N ASN A 4 6.226 -14.138 15.248 1.00 0.00 N ATOM 39 CA ASN A 4 7.600 -13.653 15.335 1.00 0.00 C ATOM 40 C ASN A 4 8.301 -13.707 13.984 1.00 0.00 C ATOM 41 O ASN A 4 9.005 -12.773 13.597 1.00 0.00 O ATOM 42 CB ASN A 4 8.389 -14.459 16.364 1.00 0.00 C ATOM 43 CG ASN A 4 9.825 -13.982 16.509 1.00 0.00 C ATOM 44 OD1 ASN A 4 10.748 -14.586 15.962 1.00 0.00 O ATOM 45 ND2 ASN A 4 10.021 -12.888 17.231 1.00 0.00 N ATOM 0 H ASN A 4 6.041 -14.977 15.798 1.00 0.00 H new ATOM 0 HA ASN A 4 7.558 -12.611 15.652 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.890 -14.394 17.331 1.00 0.00 H new ATOM 0 HB3 ASN A 4 8.387 -15.510 16.075 1.00 0.00 H new ATOM 0 HD21 ASN A 4 10.964 -12.517 17.350 1.00 0.00 H new ATOM 0 HD22 ASN A 4 9.229 -12.417 17.668 1.00 0.00 H new ATOM 52 N ALA A 5 8.085 -14.790 13.265 1.00 0.00 N ATOM 53 CA ALA A 5 8.706 -14.979 11.957 1.00 0.00 C ATOM 54 C ALA A 5 8.138 -14.002 10.918 1.00 0.00 C ATOM 55 O ALA A 5 8.904 -13.291 10.261 1.00 0.00 O ATOM 56 CB ALA A 5 8.568 -16.424 11.490 1.00 0.00 C ATOM 0 H ALA A 5 7.483 -15.559 13.560 1.00 0.00 H new ATOM 0 HA ALA A 5 9.769 -14.761 12.062 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.039 -16.537 10.513 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.054 -17.086 12.206 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.512 -16.683 11.416 1.00 0.00 H new ATOM 62 N PRO A 6 6.795 -13.937 10.739 1.00 0.00 N ATOM 63 CA PRO A 6 6.173 -12.981 9.806 1.00 0.00 C ATOM 64 C PRO A 6 6.525 -11.533 10.131 1.00 0.00 C ATOM 65 O PRO A 6 6.588 -10.689 9.239 1.00 0.00 O ATOM 66 CB PRO A 6 4.670 -13.213 9.988 1.00 0.00 C ATOM 67 CG PRO A 6 4.564 -14.599 10.514 1.00 0.00 C ATOM 68 CD PRO A 6 5.779 -14.805 11.372 1.00 0.00 C ATOM 0 HA PRO A 6 6.520 -13.139 8.785 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.239 -12.492 10.682 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.135 -13.105 9.044 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.650 -14.729 11.093 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.532 -15.324 9.701 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.594 -14.518 12.407 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.092 -15.849 11.382 1.00 0.00 H new ATOM 76 N ALA A 7 6.759 -11.255 11.411 1.00 0.00 N ATOM 77 CA ALA A 7 7.121 -9.913 11.852 1.00 0.00 C ATOM 78 C ALA A 7 8.518 -9.537 11.369 1.00 0.00 C ATOM 79 O ALA A 7 8.799 -8.366 11.114 1.00 0.00 O ATOM 80 CB ALA A 7 7.042 -9.807 13.369 1.00 0.00 C ATOM 0 H ALA A 7 6.704 -11.944 12.162 1.00 0.00 H new ATOM 0 HA ALA A 7 6.408 -9.214 11.415 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.316 -8.798 13.678 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.025 -10.023 13.696 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.729 -10.523 13.820 1.00 0.00 H new ATOM 86 N ARG A 8 9.387 -10.531 11.236 1.00 0.00 N ATOM 87 CA ARG A 8 10.749 -10.294 10.772 1.00 0.00 C ATOM 88 C ARG A 8 10.773 -10.121 9.256 1.00 0.00 C ATOM 89 O ARG A 8 11.580 -9.363 8.713 1.00 0.00 O ATOM 90 CB ARG A 8 11.661 -11.446 11.193 1.00 0.00 C ATOM 91 CG ARG A 8 13.092 -11.019 11.479 1.00 0.00 C ATOM 92 CD ARG A 8 13.304 -10.679 12.949 1.00 0.00 C ATOM 93 NE ARG A 8 12.898 -11.768 13.837 1.00 0.00 N ATOM 94 CZ ARG A 8 13.611 -12.878 14.036 1.00 0.00 C ATOM 95 NH1 ARG A 8 14.765 -13.053 13.406 1.00 0.00 N ATOM 96 NH2 ARG A 8 13.166 -13.819 14.856 1.00 0.00 N ATOM 0 H ARG A 8 9.174 -11.507 11.442 1.00 0.00 H new ATOM 0 HA ARG A 8 11.117 -9.376 11.229 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.247 -11.918 12.084 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.667 -12.200 10.406 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.774 -11.819 11.190 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.341 -10.152 10.867 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.356 -10.449 13.118 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.738 -9.781 13.197 1.00 0.00 H new ATOM 0 HE ARG A 8 12.013 -11.673 14.336 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.111 -12.337 12.766 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.307 -13.903 13.561 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.275 -13.696 15.338 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.714 -14.666 15.005 1.00 0.00 H new ATOM 110 N ALA A 9 9.866 -10.815 8.584 1.00 0.00 N ATOM 111 CA ALA A 9 9.757 -10.746 7.133 1.00 0.00 C ATOM 112 C ALA A 9 8.828 -9.609 6.712 1.00 0.00 C ATOM 113 O ALA A 9 8.638 -9.360 5.521 1.00 0.00 O ATOM 114 CB ALA A 9 9.259 -12.072 6.573 1.00 0.00 C ATOM 0 H ALA A 9 9.189 -11.438 9.025 1.00 0.00 H new ATOM 0 HA ALA A 9 10.748 -10.546 6.726 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.183 -12.003 5.488 1.00 0.00 H new ATOM 0 HB2 ALA A 9 9.958 -12.865 6.838 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.278 -12.298 6.991 1.00 0.00 H new ATOM 120 N ALA A 10 8.262 -8.924 7.709 1.00 0.00 N ATOM 121 CA ALA A 10 7.247 -7.894 7.488 1.00 0.00 C ATOM 122 C ALA A 10 7.732 -6.768 6.579 1.00 0.00 C ATOM 123 O ALA A 10 6.922 -6.007 6.060 1.00 0.00 O ATOM 124 CB ALA A 10 6.778 -7.327 8.816 1.00 0.00 C ATOM 0 H ALA A 10 8.495 -9.069 8.691 1.00 0.00 H new ATOM 0 HA ALA A 10 6.414 -8.377 6.978 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.023 -6.561 8.638 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.350 -8.126 9.422 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.624 -6.886 9.343 1.00 0.00 H new ATOM 130 N ALA A 11 9.041 -6.663 6.388 1.00 0.00 N ATOM 131 CA ALA A 11 9.601 -5.664 5.488 1.00 0.00 C ATOM 132 C ALA A 11 8.982 -5.779 4.095 1.00 0.00 C ATOM 133 O ALA A 11 8.672 -4.775 3.455 1.00 0.00 O ATOM 134 CB ALA A 11 11.113 -5.812 5.415 1.00 0.00 C ATOM 0 H ALA A 11 9.734 -7.257 6.844 1.00 0.00 H new ATOM 0 HA ALA A 11 9.365 -4.675 5.881 1.00 0.00 H new ATOM 0 HB1 ALA A 11 11.520 -5.060 4.739 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.540 -5.676 6.409 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.364 -6.806 5.045 1.00 0.00 H new ATOM 140 N LYS A 12 8.803 -7.010 3.632 1.00 0.00 N ATOM 141 CA LYS A 12 8.159 -7.254 2.353 1.00 0.00 C ATOM 142 C LYS A 12 6.640 -7.199 2.491 1.00 0.00 C ATOM 143 O LYS A 12 5.951 -6.578 1.679 1.00 0.00 O ATOM 144 CB LYS A 12 8.584 -8.612 1.792 1.00 0.00 C ATOM 145 CG LYS A 12 8.747 -8.623 0.283 1.00 0.00 C ATOM 146 CD LYS A 12 7.424 -8.892 -0.419 1.00 0.00 C ATOM 147 CE LYS A 12 7.043 -7.752 -1.349 1.00 0.00 C ATOM 148 NZ LYS A 12 6.500 -8.252 -2.640 1.00 0.00 N ATOM 0 H LYS A 12 9.096 -7.853 4.125 1.00 0.00 H new ATOM 0 HA LYS A 12 8.473 -6.472 1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.527 -8.907 2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.843 -9.360 2.074 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.147 -7.665 -0.048 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.472 -9.386 -0.000 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.495 -9.819 -0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.639 -9.034 0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.301 -7.119 -0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.918 -7.130 -1.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.553 -7.498 -3.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.058 -9.070 -2.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.509 -8.539 -2.512 1.00 0.00 H new ATOM 162 N THR A 13 6.126 -7.848 3.530 1.00 0.00 N ATOM 163 CA THR A 13 4.687 -7.959 3.737 1.00 0.00 C ATOM 164 C THR A 13 4.021 -6.595 3.920 1.00 0.00 C ATOM 165 O THR A 13 2.880 -6.399 3.504 1.00 0.00 O ATOM 166 CB THR A 13 4.377 -8.844 4.954 1.00 0.00 C ATOM 167 OG1 THR A 13 5.560 -9.556 5.337 1.00 0.00 O ATOM 168 CG2 THR A 13 3.262 -9.831 4.638 1.00 0.00 C ATOM 0 H THR A 13 6.689 -8.308 4.246 1.00 0.00 H new ATOM 0 HA THR A 13 4.278 -8.418 2.837 1.00 0.00 H new ATOM 0 HB THR A 13 4.047 -8.207 5.774 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.365 -10.120 6.114 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.061 -10.446 5.515 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.360 -9.285 4.363 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.566 -10.470 3.809 1.00 0.00 H new ATOM 176 N ALA A 14 4.734 -5.657 4.537 1.00 0.00 N ATOM 177 CA ALA A 14 4.211 -4.311 4.744 1.00 0.00 C ATOM 178 C ALA A 14 3.925 -3.630 3.411 1.00 0.00 C ATOM 179 O ALA A 14 2.876 -3.012 3.235 1.00 0.00 O ATOM 180 CB ALA A 14 5.188 -3.480 5.560 1.00 0.00 C ATOM 0 H ALA A 14 5.675 -5.805 4.902 1.00 0.00 H new ATOM 0 HA ALA A 14 3.275 -4.393 5.296 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.782 -2.479 5.705 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.345 -3.952 6.530 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.139 -3.413 5.031 1.00 0.00 H new ATOM 186 N ALA A 15 4.854 -3.767 2.471 1.00 0.00 N ATOM 187 CA ALA A 15 4.709 -3.153 1.161 1.00 0.00 C ATOM 188 C ALA A 15 3.630 -3.860 0.348 1.00 0.00 C ATOM 189 O ALA A 15 2.825 -3.218 -0.331 1.00 0.00 O ATOM 190 CB ALA A 15 6.038 -3.177 0.417 1.00 0.00 C ATOM 0 H ALA A 15 5.716 -4.299 2.594 1.00 0.00 H new ATOM 0 HA ALA A 15 4.405 -2.116 1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.915 -2.714 -0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.785 -2.625 0.988 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.366 -4.209 0.292 1.00 0.00 H new ATOM 196 N ASP A 16 3.611 -5.186 0.438 1.00 0.00 N ATOM 197 CA ASP A 16 2.636 -5.994 -0.292 1.00 0.00 C ATOM 198 C ASP A 16 1.220 -5.708 0.197 1.00 0.00 C ATOM 199 O ASP A 16 0.305 -5.490 -0.599 1.00 0.00 O ATOM 200 CB ASP A 16 2.948 -7.483 -0.122 1.00 0.00 C ATOM 201 CG ASP A 16 2.906 -8.243 -1.433 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.812 -8.389 -2.011 1.00 0.00 O ATOM 203 OD2 ASP A 16 3.971 -8.720 -1.884 1.00 0.00 O ATOM 0 H ASP A 16 4.260 -5.726 1.010 1.00 0.00 H new ATOM 0 HA ASP A 16 2.701 -5.731 -1.348 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.935 -7.594 0.326 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.232 -7.923 0.572 1.00 0.00 H new ATOM 208 N ALA A 17 1.052 -5.688 1.515 1.00 0.00 N ATOM 209 CA ALA A 17 -0.250 -5.448 2.124 1.00 0.00 C ATOM 210 C ALA A 17 -0.764 -4.053 1.801 1.00 0.00 C ATOM 211 O ALA A 17 -1.965 -3.855 1.626 1.00 0.00 O ATOM 212 CB ALA A 17 -0.178 -5.649 3.630 1.00 0.00 C ATOM 0 H ALA A 17 1.807 -5.836 2.185 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.952 -6.170 1.705 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.159 -5.466 4.069 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.131 -6.672 3.846 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.546 -4.954 4.056 1.00 0.00 H new ATOM 218 N LEU A 18 0.148 -3.090 1.711 1.00 0.00 N ATOM 219 CA LEU A 18 -0.223 -1.713 1.406 1.00 0.00 C ATOM 220 C LEU A 18 -0.795 -1.608 -0.002 1.00 0.00 C ATOM 221 O LEU A 18 -1.709 -0.822 -0.258 1.00 0.00 O ATOM 222 CB LEU A 18 0.980 -0.782 1.547 1.00 0.00 C ATOM 223 CG LEU A 18 0.648 0.707 1.486 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.850 1.352 2.846 1.00 0.00 C ATOM 225 CD2 LEU A 18 1.491 1.400 0.425 1.00 0.00 C ATOM 0 H LEU A 18 1.148 -3.238 1.845 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.988 -1.408 2.121 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.474 -0.991 2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.695 -1.013 0.757 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.401 0.817 1.210 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.609 2.413 2.785 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.198 0.873 3.576 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.889 1.233 3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.240 2.460 0.396 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.548 1.283 0.666 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.290 0.953 -0.549 1.00 0.00 H new ATOM 237 N ALA A 19 -0.252 -2.408 -0.909 1.00 0.00 N ATOM 238 CA ALA A 19 -0.723 -2.440 -2.284 1.00 0.00 C ATOM 239 C ALA A 19 -2.080 -3.125 -2.363 1.00 0.00 C ATOM 240 O ALA A 19 -2.984 -2.660 -3.056 1.00 0.00 O ATOM 241 CB ALA A 19 0.286 -3.150 -3.171 1.00 0.00 C ATOM 0 H ALA A 19 0.519 -3.046 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.833 -1.415 -2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.080 -3.166 -4.198 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.239 -2.621 -3.134 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.424 -4.172 -2.819 1.00 0.00 H new ATOM 247 N ALA A 20 -2.216 -4.227 -1.636 1.00 0.00 N ATOM 248 CA ALA A 20 -3.470 -4.970 -1.594 1.00 0.00 C ATOM 249 C ALA A 20 -4.575 -4.139 -0.953 1.00 0.00 C ATOM 250 O ALA A 20 -5.708 -4.120 -1.434 1.00 0.00 O ATOM 251 CB ALA A 20 -3.289 -6.279 -0.835 1.00 0.00 C ATOM 0 H ALA A 20 -1.471 -4.627 -1.066 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.762 -5.196 -2.620 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.235 -6.821 -0.813 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.534 -6.887 -1.333 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.969 -6.067 0.185 1.00 0.00 H new ATOM 257 N ALA A 21 -4.224 -3.434 0.121 1.00 0.00 N ATOM 258 CA ALA A 21 -5.172 -2.603 0.862 1.00 0.00 C ATOM 259 C ALA A 21 -5.800 -1.534 -0.022 1.00 0.00 C ATOM 260 O ALA A 21 -6.924 -1.103 0.218 1.00 0.00 O ATOM 261 CB ALA A 21 -4.481 -1.957 2.057 1.00 0.00 C ATOM 0 H ALA A 21 -3.278 -3.422 0.501 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.974 -3.252 1.215 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.196 -1.341 2.601 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.095 -2.733 2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.657 -1.334 1.708 1.00 0.00 H new ATOM 267 N LYS A 22 -5.067 -1.108 -1.048 1.00 0.00 N ATOM 268 CA LYS A 22 -5.569 -0.108 -1.985 1.00 0.00 C ATOM 269 C LYS A 22 -6.851 -0.589 -2.659 1.00 0.00 C ATOM 270 O LYS A 22 -7.708 0.211 -3.033 1.00 0.00 O ATOM 271 CB LYS A 22 -4.513 0.204 -3.045 1.00 0.00 C ATOM 272 CG LYS A 22 -4.001 1.635 -2.999 1.00 0.00 C ATOM 273 CD LYS A 22 -2.653 1.723 -2.299 1.00 0.00 C ATOM 274 CE LYS A 22 -2.711 2.638 -1.085 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.609 1.877 0.190 1.00 0.00 N ATOM 0 H LYS A 22 -4.124 -1.440 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.791 0.799 -1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.672 -0.477 -2.918 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.934 0.010 -4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.911 2.023 -4.014 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.724 2.265 -2.480 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.337 0.727 -1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.903 2.092 -2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.901 3.365 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.645 3.200 -1.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.943 2.357 0.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.545 1.827 0.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.268 0.915 -0.007 1.00 0.00 H new ATOM 289 N LYS A 23 -6.976 -1.900 -2.821 1.00 0.00 N ATOM 290 CA LYS A 23 -8.177 -2.481 -3.399 1.00 0.00 C ATOM 291 C LYS A 23 -9.257 -2.653 -2.332 1.00 0.00 C ATOM 292 O LYS A 23 -10.421 -2.307 -2.550 1.00 0.00 O ATOM 293 CB LYS A 23 -7.861 -3.832 -4.046 1.00 0.00 C ATOM 294 CG LYS A 23 -8.838 -4.226 -5.139 1.00 0.00 C ATOM 295 CD LYS A 23 -8.380 -3.727 -6.499 1.00 0.00 C ATOM 296 CE LYS A 23 -9.379 -4.087 -7.587 1.00 0.00 C ATOM 297 NZ LYS A 23 -9.160 -5.464 -8.105 1.00 0.00 N ATOM 0 H LYS A 23 -6.261 -2.579 -2.560 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.548 -1.802 -4.167 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.855 -3.799 -4.464 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.860 -4.603 -3.276 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.940 -5.311 -5.164 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.823 -3.818 -4.913 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.249 -2.645 -6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.408 -4.158 -6.738 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.392 -4.004 -7.192 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.297 -3.373 -8.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.861 -5.672 -8.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.203 -5.536 -8.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.264 -6.148 -7.328 1.00 0.00 H new ATOM 311 N THR A 24 -8.854 -3.174 -1.176 1.00 0.00 N ATOM 312 CA THR A 24 -9.778 -3.465 -0.082 1.00 0.00 C ATOM 313 C THR A 24 -10.362 -2.195 0.537 1.00 0.00 C ATOM 314 O THR A 24 -11.393 -2.242 1.215 1.00 0.00 O ATOM 315 CB THR A 24 -9.073 -4.280 1.014 1.00 0.00 C ATOM 316 OG1 THR A 24 -7.832 -4.801 0.510 1.00 0.00 O ATOM 317 CG2 THR A 24 -9.961 -5.418 1.482 1.00 0.00 C ATOM 0 H THR A 24 -7.882 -3.406 -0.971 1.00 0.00 H new ATOM 0 HA THR A 24 -10.598 -4.043 -0.509 1.00 0.00 H new ATOM 0 HB THR A 24 -8.870 -3.626 1.862 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.385 -5.318 1.212 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.447 -5.985 2.258 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.890 -5.013 1.884 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.185 -6.074 0.641 1.00 0.00 H new ATOM 325 N ALA A 25 -9.700 -1.072 0.296 1.00 0.00 N ATOM 326 CA ALA A 25 -10.121 0.220 0.834 1.00 0.00 C ATOM 327 C ALA A 25 -11.592 0.505 0.538 1.00 0.00 C ATOM 328 O ALA A 25 -12.356 0.854 1.442 1.00 0.00 O ATOM 329 CB ALA A 25 -9.251 1.328 0.263 1.00 0.00 C ATOM 0 H ALA A 25 -8.857 -1.028 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.002 0.184 1.917 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.571 2.288 0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.210 1.149 0.533 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.347 1.343 -0.823 1.00 0.00 H new ATOM 335 N ALA A 26 -11.988 0.335 -0.721 1.00 0.00 N ATOM 336 CA ALA A 26 -13.364 0.599 -1.138 1.00 0.00 C ATOM 337 C ALA A 26 -14.353 -0.302 -0.403 1.00 0.00 C ATOM 338 O ALA A 26 -15.488 0.093 -0.133 1.00 0.00 O ATOM 339 CB ALA A 26 -13.507 0.417 -2.641 1.00 0.00 C ATOM 0 H ALA A 26 -11.375 0.015 -1.471 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.595 1.633 -0.881 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -14.537 0.617 -2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.841 1.109 -3.156 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.245 -0.606 -2.910 1.00 0.00 H new ATOM 345 N ASP A 27 -13.920 -1.512 -0.076 1.00 0.00 N ATOM 346 CA ASP A 27 -14.778 -2.466 0.615 1.00 0.00 C ATOM 347 C ASP A 27 -14.860 -2.126 2.100 1.00 0.00 C ATOM 348 O ASP A 27 -15.949 -2.020 2.667 1.00 0.00 O ATOM 349 CB ASP A 27 -14.262 -3.896 0.434 1.00 0.00 C ATOM 350 CG ASP A 27 -15.386 -4.911 0.375 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.888 -5.317 1.446 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.774 -5.305 -0.743 1.00 0.00 O ATOM 0 H ASP A 27 -12.981 -1.856 -0.278 1.00 0.00 H new ATOM 0 HA ASP A 27 -15.775 -2.401 0.179 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.674 -3.954 -0.482 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.593 -4.145 1.258 1.00 0.00 H new ATOM 357 N ALA A 28 -13.699 -1.926 2.712 1.00 0.00 N ATOM 358 CA ALA A 28 -13.608 -1.626 4.136 1.00 0.00 C ATOM 359 C ALA A 28 -14.341 -0.330 4.483 1.00 0.00 C ATOM 360 O ALA A 28 -14.939 -0.216 5.554 1.00 0.00 O ATOM 361 CB ALA A 28 -12.150 -1.535 4.556 1.00 0.00 C ATOM 0 H ALA A 28 -12.797 -1.967 2.237 1.00 0.00 H new ATOM 0 HA ALA A 28 -14.090 -2.437 4.683 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -12.091 -1.311 5.621 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -11.654 -2.485 4.358 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -11.657 -0.744 3.991 1.00 0.00 H new ATOM 367 N ALA A 29 -14.294 0.634 3.572 1.00 0.00 N ATOM 368 CA ALA A 29 -14.958 1.919 3.775 1.00 0.00 C ATOM 369 C ALA A 29 -16.466 1.745 3.926 1.00 0.00 C ATOM 370 O ALA A 29 -17.091 2.365 4.784 1.00 0.00 O ATOM 371 CB ALA A 29 -14.654 2.859 2.619 1.00 0.00 C ATOM 0 H ALA A 29 -13.802 0.551 2.682 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.573 2.352 4.698 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.155 3.813 2.784 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.578 3.021 2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.010 2.418 1.688 1.00 0.00 H new ATOM 377 N ALA A 30 -17.041 0.882 3.100 1.00 0.00 N ATOM 378 CA ALA A 30 -18.478 0.645 3.127 1.00 0.00 C ATOM 379 C ALA A 30 -18.866 -0.254 4.295 1.00 0.00 C ATOM 380 O ALA A 30 -19.972 -0.154 4.825 1.00 0.00 O ATOM 381 CB ALA A 30 -18.935 0.031 1.814 1.00 0.00 C ATOM 0 H ALA A 30 -16.535 0.335 2.403 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.976 1.605 3.261 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -20.011 -0.141 1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -18.702 0.710 0.994 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -18.421 -0.917 1.657 1.00 0.00 H new ATOM 387 N ALA A 31 -17.937 -1.113 4.705 1.00 0.00 N ATOM 388 CA ALA A 31 -18.188 -2.068 5.780 1.00 0.00 C ATOM 389 C ALA A 31 -18.147 -1.395 7.150 1.00 0.00 C ATOM 390 O ALA A 31 -18.499 -2.003 8.161 1.00 0.00 O ATOM 391 CB ALA A 31 -17.175 -3.201 5.722 1.00 0.00 C ATOM 0 H ALA A 31 -16.999 -1.167 4.307 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.190 -2.473 5.638 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -17.372 -3.907 6.529 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -17.257 -3.713 4.763 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -16.169 -2.796 5.832 1.00 0.00 H new ATOM 397 N ALA A 32 -17.725 -0.137 7.177 1.00 0.00 N ATOM 398 CA ALA A 32 -17.613 0.609 8.426 1.00 0.00 C ATOM 399 C ALA A 32 -18.984 1.019 8.959 1.00 0.00 C ATOM 400 O ALA A 32 -19.099 1.547 10.065 1.00 0.00 O ATOM 401 CB ALA A 32 -16.733 1.833 8.229 1.00 0.00 C ATOM 0 H ALA A 32 -17.454 0.390 6.347 1.00 0.00 H new ATOM 0 HA ALA A 32 -17.153 -0.045 9.166 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.657 2.381 9.168 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.739 1.519 7.911 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.171 2.477 7.467 1.00 0.00 H new ATOM 407 N ALA A 33 -20.024 0.761 8.174 1.00 0.00 N ATOM 408 CA ALA A 33 -21.384 1.110 8.562 1.00 0.00 C ATOM 409 C ALA A 33 -22.087 -0.075 9.217 1.00 0.00 C ATOM 410 O ALA A 33 -23.307 -0.079 9.377 1.00 0.00 O ATOM 411 CB ALA A 33 -22.168 1.594 7.353 1.00 0.00 C ATOM 0 H ALA A 33 -19.950 0.310 7.262 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.334 1.917 9.293 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -23.183 1.852 7.657 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -21.681 2.473 6.932 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -22.203 0.804 6.602 1.00 0.00 H new ATOM 417 N ALA A 34 -21.312 -1.085 9.590 1.00 0.00 N ATOM 418 CA ALA A 34 -21.856 -2.275 10.229 1.00 0.00 C ATOM 419 C ALA A 34 -21.209 -2.496 11.590 1.00 0.00 C ATOM 420 O ALA A 34 -20.773 -3.600 11.919 1.00 0.00 O ATOM 421 CB ALA A 34 -21.657 -3.490 9.331 1.00 0.00 C ATOM 0 H ALA A 34 -20.300 -1.103 9.460 1.00 0.00 H new ATOM 0 HA ALA A 34 -22.925 -2.131 10.384 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -22.067 -4.374 9.819 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -22.168 -3.329 8.382 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -20.592 -3.637 9.149 1.00 0.00 H new ATOM 427 N ALA A 35 -21.145 -1.437 12.380 1.00 0.00 N ATOM 428 CA ALA A 35 -20.526 -1.502 13.693 1.00 0.00 C ATOM 429 C ALA A 35 -21.465 -0.955 14.756 1.00 0.00 C ATOM 430 O ALA A 35 -21.108 -1.004 15.952 1.00 0.00 O ATOM 431 CB ALA A 35 -19.212 -0.733 13.694 1.00 0.00 C ATOM 432 OXT ALA A 35 -22.554 -0.460 14.389 1.00 0.00 O ATOM 0 H ALA A 35 -21.516 -0.519 12.134 1.00 0.00 H new ATOM 0 HA ALA A 35 -20.319 -2.546 13.927 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -18.758 -0.789 14.683 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -18.535 -1.168 12.959 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -19.401 0.310 13.440 1.00 0.00 H new TER 438 ALA A 35