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+ -126:sc= 0.0855 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 171:sc= -0.0123 (180deg=-0.274) USER MOD Single : A 4 ASN : amide:sc= -0.276 K(o=-0.28,f=-1.4!) USER MOD Single : A 12 LYS NZ :NH3+ -159:sc= -0.0439 (180deg=-0.355) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0293 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 139:sc= 1.23 (180deg=-0.673) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.428 -12.476 13.024 1.00 0.00 N ATOM 2 CA GLY A 1 18.288 -11.771 12.388 1.00 0.00 C ATOM 3 C GLY A 1 17.506 -12.683 11.473 1.00 0.00 C ATOM 4 O GLY A 1 17.678 -13.900 11.514 1.00 0.00 O ATOM 0 H1 GLY A 1 19.372 -12.365 14.057 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.390 -13.487 12.782 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.322 -12.071 12.680 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.627 -11.377 13.160 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.659 -10.918 11.820 1.00 0.00 H new ATOM 10 N SER A 2 16.650 -12.102 10.647 1.00 0.00 N ATOM 11 CA SER A 2 15.829 -12.878 9.735 1.00 0.00 C ATOM 12 C SER A 2 16.520 -13.057 8.390 1.00 0.00 C ATOM 13 O SER A 2 16.384 -12.227 7.495 1.00 0.00 O ATOM 14 CB SER A 2 14.473 -12.204 9.544 1.00 0.00 C ATOM 15 OG SER A 2 14.024 -11.613 10.755 1.00 0.00 O ATOM 0 H SER A 2 16.507 -11.094 10.591 1.00 0.00 H new ATOM 0 HA SER A 2 15.679 -13.865 10.172 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.548 -11.441 8.769 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.743 -12.937 9.201 1.00 0.00 H new ATOM 0 HG SER A 2 13.154 -11.186 10.608 1.00 0.00 H new ATOM 21 N MET A 3 17.286 -14.126 8.269 1.00 0.00 N ATOM 22 CA MET A 3 17.884 -14.497 6.994 1.00 0.00 C ATOM 23 C MET A 3 17.067 -15.619 6.368 1.00 0.00 C ATOM 24 O MET A 3 17.262 -15.983 5.206 1.00 0.00 O ATOM 25 CB MET A 3 19.338 -14.939 7.197 1.00 0.00 C ATOM 26 CG MET A 3 20.113 -15.134 5.899 1.00 0.00 C ATOM 27 SD MET A 3 21.897 -15.200 6.157 1.00 0.00 S ATOM 28 CE MET A 3 22.023 -16.561 7.316 1.00 0.00 C ATOM 0 H MET A 3 17.511 -14.756 9.039 1.00 0.00 H new ATOM 0 HA MET A 3 17.883 -13.635 6.327 1.00 0.00 H new ATOM 0 HB2 MET A 3 19.851 -14.195 7.807 1.00 0.00 H new ATOM 0 HB3 MET A 3 19.348 -15.873 7.758 1.00 0.00 H new ATOM 0 HG2 MET A 3 19.785 -16.056 5.420 1.00 0.00 H new ATOM 0 HG3 MET A 3 19.879 -14.319 5.215 1.00 0.00 H new ATOM 0 HE1 MET A 3 23.071 -16.829 7.450 1.00 0.00 H new ATOM 0 HE2 MET A 3 21.600 -16.263 8.275 1.00 0.00 H new ATOM 0 HE3 MET A 3 21.475 -17.420 6.929 1.00 0.00 H new ATOM 38 N ASN A 4 16.137 -16.147 7.157 1.00 0.00 N ATOM 39 CA ASN A 4 15.265 -17.228 6.721 1.00 0.00 C ATOM 40 C ASN A 4 14.311 -16.742 5.640 1.00 0.00 C ATOM 41 O ASN A 4 13.617 -15.738 5.810 1.00 0.00 O ATOM 42 CB ASN A 4 14.462 -17.803 7.896 1.00 0.00 C ATOM 43 CG ASN A 4 15.021 -17.417 9.257 1.00 0.00 C ATOM 44 OD1 ASN A 4 14.803 -16.306 9.743 1.00 0.00 O ATOM 45 ND2 ASN A 4 15.753 -18.329 9.877 1.00 0.00 N ATOM 0 H ASN A 4 15.968 -15.837 8.114 1.00 0.00 H new ATOM 0 HA ASN A 4 15.898 -18.017 6.314 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.430 -17.458 7.824 1.00 0.00 H new ATOM 0 HB3 ASN A 4 14.441 -18.890 7.815 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.159 -18.123 10.790 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.911 -19.238 9.442 1.00 0.00 H new ATOM 52 N ALA A 5 14.283 -17.464 4.535 1.00 0.00 N ATOM 53 CA ALA A 5 13.439 -17.113 3.401 1.00 0.00 C ATOM 54 C ALA A 5 11.941 -17.101 3.755 1.00 0.00 C ATOM 55 O ALA A 5 11.254 -16.118 3.468 1.00 0.00 O ATOM 56 CB ALA A 5 13.712 -18.048 2.230 1.00 0.00 C ATOM 0 H ALA A 5 14.841 -18.307 4.396 1.00 0.00 H new ATOM 0 HA ALA A 5 13.697 -16.094 3.113 1.00 0.00 H new ATOM 0 HB1 ALA A 5 13.074 -17.774 1.389 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.758 -17.965 1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.499 -19.075 2.527 1.00 0.00 H new ATOM 62 N PRO A 6 11.398 -18.168 4.393 1.00 0.00 N ATOM 63 CA PRO A 6 9.974 -18.231 4.719 1.00 0.00 C ATOM 64 C PRO A 6 9.563 -17.183 5.745 1.00 0.00 C ATOM 65 O PRO A 6 8.379 -16.894 5.906 1.00 0.00 O ATOM 66 CB PRO A 6 9.759 -19.635 5.282 1.00 0.00 C ATOM 67 CG PRO A 6 11.019 -20.389 5.037 1.00 0.00 C ATOM 68 CD PRO A 6 12.107 -19.383 4.823 1.00 0.00 C ATOM 0 HA PRO A 6 9.367 -18.029 3.836 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.533 -19.595 6.347 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.915 -20.123 4.795 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.252 -21.033 5.885 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.917 -21.035 4.165 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.674 -19.210 5.737 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.816 -19.719 4.066 1.00 0.00 H new ATOM 76 N ALA A 7 10.543 -16.601 6.430 1.00 0.00 N ATOM 77 CA ALA A 7 10.268 -15.567 7.424 1.00 0.00 C ATOM 78 C ALA A 7 9.996 -14.228 6.752 1.00 0.00 C ATOM 79 O ALA A 7 9.548 -13.274 7.386 1.00 0.00 O ATOM 80 CB ALA A 7 11.430 -15.448 8.396 1.00 0.00 C ATOM 0 H ALA A 7 11.531 -16.826 6.316 1.00 0.00 H new ATOM 0 HA ALA A 7 9.376 -15.855 7.980 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.211 -14.674 9.131 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.578 -16.400 8.905 1.00 0.00 H new ATOM 0 HB3 ALA A 7 12.336 -15.184 7.850 1.00 0.00 H new ATOM 86 N ARG A 8 10.266 -14.170 5.459 1.00 0.00 N ATOM 87 CA ARG A 8 10.052 -12.960 4.683 1.00 0.00 C ATOM 88 C ARG A 8 8.787 -13.074 3.841 1.00 0.00 C ATOM 89 O ARG A 8 8.429 -12.150 3.107 1.00 0.00 O ATOM 90 CB ARG A 8 11.255 -12.696 3.778 1.00 0.00 C ATOM 91 CG ARG A 8 12.567 -12.553 4.526 1.00 0.00 C ATOM 92 CD ARG A 8 13.581 -11.777 3.706 1.00 0.00 C ATOM 93 NE ARG A 8 14.801 -12.548 3.462 1.00 0.00 N ATOM 94 CZ ARG A 8 15.991 -12.228 3.962 1.00 0.00 C ATOM 95 NH1 ARG A 8 16.114 -11.188 4.776 1.00 0.00 N ATOM 96 NH2 ARG A 8 17.061 -12.956 3.667 1.00 0.00 N ATOM 0 H ARG A 8 10.637 -14.953 4.921 1.00 0.00 H new ATOM 0 HA ARG A 8 9.934 -12.127 5.376 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.344 -13.512 3.061 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.074 -11.787 3.205 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.395 -12.044 5.474 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.964 -13.540 4.762 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.135 -11.495 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.835 -10.853 4.225 1.00 0.00 H new ATOM 0 HE ARG A 8 14.735 -13.379 2.874 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.295 -10.632 5.020 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.028 -10.945 5.158 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.973 -13.766 3.054 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.971 -12.705 4.054 1.00 0.00 H new ATOM 110 N ALA A 9 8.107 -14.206 3.962 1.00 0.00 N ATOM 111 CA ALA A 9 6.918 -14.475 3.163 1.00 0.00 C ATOM 112 C ALA A 9 5.750 -13.598 3.599 1.00 0.00 C ATOM 113 O ALA A 9 4.929 -13.185 2.776 1.00 0.00 O ATOM 114 CB ALA A 9 6.547 -15.946 3.256 1.00 0.00 C ATOM 0 H ALA A 9 8.359 -14.955 4.607 1.00 0.00 H new ATOM 0 HA ALA A 9 7.144 -14.234 2.124 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.657 -16.136 2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.372 -16.554 2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.345 -16.205 4.295 1.00 0.00 H new ATOM 120 N ALA A 10 5.690 -13.301 4.891 1.00 0.00 N ATOM 121 CA ALA A 10 4.635 -12.460 5.445 1.00 0.00 C ATOM 122 C ALA A 10 4.657 -11.057 4.839 1.00 0.00 C ATOM 123 O ALA A 10 3.625 -10.391 4.755 1.00 0.00 O ATOM 124 CB ALA A 10 4.774 -12.374 6.955 1.00 0.00 C ATOM 0 H ALA A 10 6.365 -13.633 5.580 1.00 0.00 H new ATOM 0 HA ALA A 10 3.679 -12.919 5.194 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.981 -11.744 7.358 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.697 -13.373 7.385 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.743 -11.944 7.207 1.00 0.00 H new ATOM 130 N ALA A 11 5.837 -10.618 4.407 1.00 0.00 N ATOM 131 CA ALA A 11 5.997 -9.287 3.830 1.00 0.00 C ATOM 132 C ALA A 11 5.154 -9.132 2.567 1.00 0.00 C ATOM 133 O ALA A 11 4.589 -8.068 2.312 1.00 0.00 O ATOM 134 CB ALA A 11 7.464 -9.014 3.523 1.00 0.00 C ATOM 0 H ALA A 11 6.697 -11.166 4.446 1.00 0.00 H new ATOM 0 HA ALA A 11 5.649 -8.558 4.562 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.566 -8.018 3.093 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.046 -9.074 4.443 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.831 -9.755 2.813 1.00 0.00 H new ATOM 140 N LYS A 12 5.057 -10.205 1.791 1.00 0.00 N ATOM 141 CA LYS A 12 4.288 -10.182 0.555 1.00 0.00 C ATOM 142 C LYS A 12 2.797 -10.073 0.852 1.00 0.00 C ATOM 143 O LYS A 12 2.092 -9.280 0.239 1.00 0.00 O ATOM 144 CB LYS A 12 4.568 -11.438 -0.269 1.00 0.00 C ATOM 145 CG LYS A 12 5.071 -11.147 -1.676 1.00 0.00 C ATOM 146 CD LYS A 12 4.139 -10.204 -2.420 1.00 0.00 C ATOM 147 CE LYS A 12 2.949 -10.945 -3.010 1.00 0.00 C ATOM 148 NZ LYS A 12 3.356 -11.862 -4.106 1.00 0.00 N ATOM 0 H LYS A 12 5.501 -11.100 1.996 1.00 0.00 H new ATOM 0 HA LYS A 12 4.592 -9.308 -0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.306 -12.047 0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.655 -12.030 -0.334 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.067 -10.708 -1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.163 -12.081 -2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.785 -9.429 -1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.688 -9.702 -3.217 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.451 -11.515 -2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.224 -10.225 -3.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.533 -12.071 -4.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.098 -11.411 -4.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.722 -12.747 -3.700 1.00 0.00 H new ATOM 162 N THR A 13 2.342 -10.864 1.813 1.00 0.00 N ATOM 163 CA THR A 13 0.945 -10.881 2.220 1.00 0.00 C ATOM 164 C THR A 13 0.566 -9.589 2.937 1.00 0.00 C ATOM 165 O THR A 13 -0.597 -9.185 2.931 1.00 0.00 O ATOM 166 CB THR A 13 0.672 -12.083 3.137 1.00 0.00 C ATOM 167 OG1 THR A 13 1.544 -13.162 2.766 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.779 -12.535 3.032 1.00 0.00 C ATOM 0 H THR A 13 2.932 -11.513 2.333 1.00 0.00 H new ATOM 0 HA THR A 13 0.335 -10.968 1.321 1.00 0.00 H new ATOM 0 HB THR A 13 0.859 -11.786 4.169 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.377 -13.933 3.348 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.943 -13.387 3.692 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.437 -11.717 3.325 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.996 -12.825 2.004 1.00 0.00 H new ATOM 176 N ALA A 14 1.552 -8.939 3.547 1.00 0.00 N ATOM 177 CA ALA A 14 1.334 -7.647 4.183 1.00 0.00 C ATOM 178 C ALA A 14 0.939 -6.612 3.141 1.00 0.00 C ATOM 179 O ALA A 14 -0.159 -6.056 3.193 1.00 0.00 O ATOM 180 CB ALA A 14 2.577 -7.204 4.937 1.00 0.00 C ATOM 0 H ALA A 14 2.509 -9.286 3.614 1.00 0.00 H new ATOM 0 HA ALA A 14 0.521 -7.745 4.902 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.393 -6.237 5.405 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.818 -7.939 5.705 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.413 -7.118 4.242 1.00 0.00 H new ATOM 186 N ALA A 15 1.823 -6.390 2.173 1.00 0.00 N ATOM 187 CA ALA A 15 1.556 -5.457 1.084 1.00 0.00 C ATOM 188 C ALA A 15 0.364 -5.929 0.258 1.00 0.00 C ATOM 189 O ALA A 15 -0.355 -5.126 -0.337 1.00 0.00 O ATOM 190 CB ALA A 15 2.787 -5.300 0.204 1.00 0.00 C ATOM 0 H ALA A 15 2.734 -6.846 2.121 1.00 0.00 H new ATOM 0 HA ALA A 15 1.314 -4.485 1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.570 -4.601 -0.603 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.615 -4.919 0.802 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.059 -6.268 -0.218 1.00 0.00 H new ATOM 196 N ASP A 16 0.162 -7.240 0.244 1.00 0.00 N ATOM 197 CA ASP A 16 -0.967 -7.849 -0.446 1.00 0.00 C ATOM 198 C ASP A 16 -2.282 -7.373 0.161 1.00 0.00 C ATOM 199 O ASP A 16 -3.132 -6.810 -0.530 1.00 0.00 O ATOM 200 CB ASP A 16 -0.884 -9.373 -0.350 1.00 0.00 C ATOM 201 CG ASP A 16 -1.689 -10.060 -1.429 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.182 -10.210 -2.559 1.00 0.00 O ATOM 203 OD2 ASP A 16 -2.841 -10.453 -1.150 1.00 0.00 O ATOM 0 H ASP A 16 0.775 -7.910 0.709 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.930 -7.551 -1.494 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.158 -9.683 -0.424 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.243 -9.693 0.628 1.00 0.00 H new ATOM 208 N ALA A 17 -2.439 -7.613 1.458 1.00 0.00 N ATOM 209 CA ALA A 17 -3.629 -7.182 2.186 1.00 0.00 C ATOM 210 C ALA A 17 -3.788 -5.669 2.137 1.00 0.00 C ATOM 211 O ALA A 17 -4.908 -5.155 2.109 1.00 0.00 O ATOM 212 CB ALA A 17 -3.566 -7.664 3.628 1.00 0.00 C ATOM 0 H ALA A 17 -1.754 -8.106 2.030 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.500 -7.625 1.703 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.459 -7.336 4.160 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.512 -8.753 3.646 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.682 -7.249 4.112 1.00 0.00 H new ATOM 218 N LEU A 18 -2.668 -4.959 2.123 1.00 0.00 N ATOM 219 CA LEU A 18 -2.685 -3.504 2.058 1.00 0.00 C ATOM 220 C LEU A 18 -3.271 -3.028 0.735 1.00 0.00 C ATOM 221 O LEU A 18 -3.960 -2.009 0.682 1.00 0.00 O ATOM 222 CB LEU A 18 -1.273 -2.948 2.224 1.00 0.00 C ATOM 223 CG LEU A 18 -0.681 -3.098 3.625 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.766 -2.634 3.648 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.503 -2.315 4.636 1.00 0.00 C ATOM 0 H LEU A 18 -1.734 -5.368 2.156 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.312 -3.138 2.871 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.616 -3.448 1.513 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.282 -1.890 1.961 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.709 -4.153 3.897 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.169 -2.749 4.654 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.352 -3.234 2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.817 -1.585 3.354 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.068 -2.433 5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.505 -1.260 4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.526 -2.690 4.642 1.00 0.00 H new ATOM 237 N ALA A 19 -2.986 -3.772 -0.326 1.00 0.00 N ATOM 238 CA ALA A 19 -3.533 -3.468 -1.643 1.00 0.00 C ATOM 239 C ALA A 19 -5.054 -3.537 -1.626 1.00 0.00 C ATOM 240 O ALA A 19 -5.729 -2.672 -2.187 1.00 0.00 O ATOM 241 CB ALA A 19 -2.971 -4.420 -2.689 1.00 0.00 C ATOM 0 H ALA A 19 -2.379 -4.591 -0.301 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.239 -2.452 -1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.391 -4.177 -3.665 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.886 -4.321 -2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.233 -5.445 -2.426 1.00 0.00 H new ATOM 247 N ALA A 20 -5.587 -4.559 -0.966 1.00 0.00 N ATOM 248 CA ALA A 20 -7.027 -4.716 -0.831 1.00 0.00 C ATOM 249 C ALA A 20 -7.594 -3.645 0.093 1.00 0.00 C ATOM 250 O ALA A 20 -8.672 -3.101 -0.154 1.00 0.00 O ATOM 251 CB ALA A 20 -7.357 -6.107 -0.311 1.00 0.00 C ATOM 0 H ALA A 20 -5.040 -5.292 -0.515 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.487 -4.597 -1.812 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.438 -6.212 -0.214 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.981 -6.855 -1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.890 -6.252 0.663 1.00 0.00 H new ATOM 257 N ALA A 21 -6.852 -3.344 1.152 1.00 0.00 N ATOM 258 CA ALA A 21 -7.235 -2.292 2.083 1.00 0.00 C ATOM 259 C ALA A 21 -7.385 -0.963 1.359 1.00 0.00 C ATOM 260 O ALA A 21 -8.462 -0.365 1.359 1.00 0.00 O ATOM 261 CB ALA A 21 -6.209 -2.177 3.201 1.00 0.00 C ATOM 0 H ALA A 21 -5.979 -3.816 1.387 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.199 -2.553 2.521 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.508 -1.387 3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.149 -3.123 3.739 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.234 -1.939 2.777 1.00 0.00 H new ATOM 267 N LYS A 22 -6.297 -0.505 0.747 1.00 0.00 N ATOM 268 CA LYS A 22 -6.301 0.721 -0.050 1.00 0.00 C ATOM 269 C LYS A 22 -7.432 0.742 -1.075 1.00 0.00 C ATOM 270 O LYS A 22 -8.022 1.790 -1.329 1.00 0.00 O ATOM 271 CB LYS A 22 -4.963 0.887 -0.767 1.00 0.00 C ATOM 272 CG LYS A 22 -4.074 1.962 -0.166 1.00 0.00 C ATOM 273 CD LYS A 22 -3.151 1.389 0.897 1.00 0.00 C ATOM 274 CE LYS A 22 -1.736 1.923 0.754 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.543 3.201 1.494 1.00 0.00 N ATOM 0 H LYS A 22 -5.390 -0.970 0.788 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.461 1.550 0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.431 -0.064 -0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.150 1.127 -1.814 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.480 2.427 -0.953 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.693 2.745 0.271 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.536 1.637 1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.140 0.302 0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.029 1.180 1.124 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.512 2.078 -0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.564 3.530 1.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.199 3.919 1.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.731 3.048 2.505 1.00 0.00 H new ATOM 289 N LYS A 23 -7.726 -0.413 -1.661 1.00 0.00 N ATOM 290 CA LYS A 23 -8.790 -0.515 -2.650 1.00 0.00 C ATOM 291 C LYS A 23 -10.126 -0.174 -2.017 1.00 0.00 C ATOM 292 O LYS A 23 -10.830 0.720 -2.479 1.00 0.00 O ATOM 293 CB LYS A 23 -8.837 -1.922 -3.247 1.00 0.00 C ATOM 294 CG LYS A 23 -9.890 -2.094 -4.334 1.00 0.00 C ATOM 295 CD LYS A 23 -9.590 -1.246 -5.560 1.00 0.00 C ATOM 296 CE LYS A 23 -10.629 -0.154 -5.754 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.893 -0.679 -6.343 1.00 0.00 N ATOM 0 H LYS A 23 -7.243 -1.290 -1.468 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.585 0.195 -3.451 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.858 -2.164 -3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.031 -2.639 -2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.943 -3.143 -4.624 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.868 -1.823 -3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.603 -0.795 -5.458 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.561 -1.882 -6.445 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.845 0.315 -4.794 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.222 0.621 -6.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.707 -0.234 -5.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.919 -0.461 -7.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.937 -1.709 -6.209 1.00 0.00 H new ATOM 311 N THR A 24 -10.448 -0.879 -0.944 1.00 0.00 N ATOM 312 CA THR A 24 -11.682 -0.679 -0.223 1.00 0.00 C ATOM 313 C THR A 24 -11.758 0.741 0.354 1.00 0.00 C ATOM 314 O THR A 24 -12.799 1.393 0.275 1.00 0.00 O ATOM 315 CB THR A 24 -11.783 -1.726 0.899 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.253 -2.975 0.377 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.693 -1.265 2.010 1.00 0.00 C ATOM 0 H THR A 24 -9.853 -1.609 -0.552 1.00 0.00 H new ATOM 0 HA THR A 24 -12.520 -0.799 -0.909 1.00 0.00 H new ATOM 0 HB THR A 24 -10.783 -1.859 1.312 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.310 -3.632 1.102 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.739 -2.031 2.784 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.306 -0.340 2.437 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.693 -1.090 1.613 1.00 0.00 H new ATOM 325 N ALA A 25 -10.644 1.215 0.903 1.00 0.00 N ATOM 326 CA ALA A 25 -10.576 2.546 1.502 1.00 0.00 C ATOM 327 C ALA A 25 -10.905 3.625 0.475 1.00 0.00 C ATOM 328 O ALA A 25 -11.774 4.467 0.699 1.00 0.00 O ATOM 329 CB ALA A 25 -9.198 2.790 2.100 1.00 0.00 C ATOM 0 H ALA A 25 -9.769 0.693 0.946 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.318 2.596 2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.164 3.786 2.542 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.998 2.044 2.870 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.443 2.715 1.317 1.00 0.00 H new ATOM 335 N ALA A 26 -10.211 3.584 -0.654 1.00 0.00 N ATOM 336 CA ALA A 26 -10.439 4.547 -1.724 1.00 0.00 C ATOM 337 C ALA A 26 -11.835 4.379 -2.311 1.00 0.00 C ATOM 338 O ALA A 26 -12.501 5.357 -2.647 1.00 0.00 O ATOM 339 CB ALA A 26 -9.385 4.397 -2.811 1.00 0.00 C ATOM 0 H ALA A 26 -9.486 2.895 -0.853 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.362 5.549 -1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.571 5.124 -3.601 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.396 4.569 -2.385 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.431 3.390 -3.226 1.00 0.00 H new ATOM 345 N ASP A 27 -12.275 3.129 -2.403 1.00 0.00 N ATOM 346 CA ASP A 27 -13.578 2.796 -2.962 1.00 0.00 C ATOM 347 C ASP A 27 -14.695 3.383 -2.113 1.00 0.00 C ATOM 348 O ASP A 27 -15.632 3.994 -2.631 1.00 0.00 O ATOM 349 CB ASP A 27 -13.734 1.279 -3.037 1.00 0.00 C ATOM 350 CG ASP A 27 -14.449 0.825 -4.293 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.411 1.491 -4.711 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.045 -0.210 -4.868 1.00 0.00 O ATOM 0 H ASP A 27 -11.738 2.319 -2.092 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.643 3.221 -3.964 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.749 0.814 -2.997 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.286 0.931 -2.164 1.00 0.00 H new ATOM 357 N ALA A 28 -14.585 3.190 -0.805 1.00 0.00 N ATOM 358 CA ALA A 28 -15.570 3.708 0.133 1.00 0.00 C ATOM 359 C ALA A 28 -15.606 5.231 0.098 1.00 0.00 C ATOM 360 O ALA A 28 -16.677 5.838 0.098 1.00 0.00 O ATOM 361 CB ALA A 28 -15.275 3.219 1.544 1.00 0.00 C ATOM 0 H ALA A 28 -13.819 2.676 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.549 3.335 -0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.022 3.617 2.231 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.306 2.130 1.565 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.285 3.560 1.848 1.00 0.00 H new ATOM 367 N ALA A 29 -14.429 5.848 0.052 1.00 0.00 N ATOM 368 CA ALA A 29 -14.325 7.301 0.016 1.00 0.00 C ATOM 369 C ALA A 29 -14.886 7.865 -1.289 1.00 0.00 C ATOM 370 O ALA A 29 -15.470 8.948 -1.310 1.00 0.00 O ATOM 371 CB ALA A 29 -12.875 7.728 0.200 1.00 0.00 C ATOM 0 H ALA A 29 -13.532 5.362 0.039 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.920 7.703 0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.810 8.816 0.171 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.509 7.368 1.161 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.267 7.307 -0.601 1.00 0.00 H new ATOM 377 N ALA A 30 -14.715 7.119 -2.373 1.00 0.00 N ATOM 378 CA ALA A 30 -15.187 7.546 -3.687 1.00 0.00 C ATOM 379 C ALA A 30 -16.692 7.344 -3.827 1.00 0.00 C ATOM 380 O ALA A 30 -17.317 7.877 -4.744 1.00 0.00 O ATOM 381 CB ALA A 30 -14.455 6.792 -4.786 1.00 0.00 C ATOM 0 H ALA A 30 -14.251 6.211 -2.369 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.976 8.611 -3.786 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.819 7.123 -5.759 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.386 6.989 -4.713 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.635 5.723 -4.676 1.00 0.00 H new ATOM 387 N ALA A 31 -17.272 6.574 -2.912 1.00 0.00 N ATOM 388 CA ALA A 31 -18.700 6.288 -2.956 1.00 0.00 C ATOM 389 C ALA A 31 -19.516 7.453 -2.422 1.00 0.00 C ATOM 390 O ALA A 31 -20.744 7.453 -2.495 1.00 0.00 O ATOM 391 CB ALA A 31 -19.012 5.018 -2.184 1.00 0.00 C ATOM 0 H ALA A 31 -16.777 6.139 -2.134 1.00 0.00 H new ATOM 0 HA ALA A 31 -18.978 6.139 -3.999 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.083 4.820 -2.227 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.470 4.182 -2.625 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.707 5.140 -1.145 1.00 0.00 H new ATOM 397 N ALA A 32 -18.819 8.459 -1.924 1.00 0.00 N ATOM 398 CA ALA A 32 -19.461 9.639 -1.354 1.00 0.00 C ATOM 399 C ALA A 32 -19.609 10.731 -2.403 1.00 0.00 C ATOM 400 O ALA A 32 -19.592 11.927 -2.091 1.00 0.00 O ATOM 401 CB ALA A 32 -18.675 10.144 -0.150 1.00 0.00 C ATOM 0 H ALA A 32 -17.800 8.485 -1.901 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.459 9.359 -1.017 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.168 11.024 0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.631 9.363 0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.663 10.406 -0.460 1.00 0.00 H new ATOM 407 N ALA A 33 -19.758 10.308 -3.648 1.00 0.00 N ATOM 408 CA ALA A 33 -19.923 11.226 -4.762 1.00 0.00 C ATOM 409 C ALA A 33 -21.393 11.596 -4.930 1.00 0.00 C ATOM 410 O ALA A 33 -22.281 10.848 -4.506 1.00 0.00 O ATOM 411 CB ALA A 33 -19.371 10.610 -6.038 1.00 0.00 C ATOM 0 H ALA A 33 -19.768 9.323 -3.913 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.364 12.138 -4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -19.501 11.308 -6.865 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -18.310 10.394 -5.909 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -19.905 9.685 -6.256 1.00 0.00 H new ATOM 417 N ALA A 34 -21.636 12.750 -5.546 1.00 0.00 N ATOM 418 CA ALA A 34 -22.985 13.283 -5.734 1.00 0.00 C ATOM 419 C ALA A 34 -23.669 13.524 -4.391 1.00 0.00 C ATOM 420 O ALA A 34 -24.892 13.433 -4.275 1.00 0.00 O ATOM 421 CB ALA A 34 -23.820 12.362 -6.612 1.00 0.00 C ATOM 0 H ALA A 34 -20.902 13.344 -5.930 1.00 0.00 H new ATOM 0 HA ALA A 34 -22.897 14.242 -6.244 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -24.818 12.783 -6.735 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -23.346 12.261 -7.588 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -23.895 11.381 -6.142 1.00 0.00 H new ATOM 427 N ALA A 35 -22.866 13.832 -3.382 1.00 0.00 N ATOM 428 CA ALA A 35 -23.367 14.112 -2.048 1.00 0.00 C ATOM 429 C ALA A 35 -22.660 15.334 -1.485 1.00 0.00 C ATOM 430 O ALA A 35 -21.649 15.752 -2.087 1.00 0.00 O ATOM 431 CB ALA A 35 -23.163 12.908 -1.140 1.00 0.00 C ATOM 432 OXT ALA A 35 -23.118 15.884 -0.464 1.00 0.00 O ATOM 0 H ALA A 35 -21.851 13.894 -3.467 1.00 0.00 H new ATOM 0 HA ALA A 35 -24.436 14.316 -2.103 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -23.544 13.135 -0.144 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -23.699 12.050 -1.547 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -22.100 12.675 -1.078 1.00 0.00 H new TER 438 ALA A 35