USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 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+ -170:sc= 1.26 (180deg=1.17) USER MOD Single : A 2 SER OG : rot 180:sc= 0.114 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.245 K(o=0.24,f=-4.8!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 84:sc= 0.131 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 164:sc= 1.3 (180deg=1.17) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.116 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.613 -0.704 4.558 1.00 0.00 N ATOM 2 CA GLY A 1 12.329 -0.116 5.003 1.00 0.00 C ATOM 3 C GLY A 1 12.107 1.274 4.439 1.00 0.00 C ATOM 4 O GLY A 1 11.026 1.577 3.928 1.00 0.00 O ATOM 0 H1 GLY A 1 13.646 -1.709 4.825 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.695 -0.617 3.525 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.401 -0.199 5.011 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.509 -0.765 4.697 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.310 -0.071 6.092 1.00 0.00 H new ATOM 10 N SER A 2 13.136 2.113 4.513 1.00 0.00 N ATOM 11 CA SER A 2 13.046 3.497 4.065 1.00 0.00 C ATOM 12 C SER A 2 12.772 3.595 2.564 1.00 0.00 C ATOM 13 O SER A 2 12.895 2.610 1.828 1.00 0.00 O ATOM 14 CB SER A 2 14.344 4.223 4.410 1.00 0.00 C ATOM 15 OG SER A 2 15.016 3.570 5.476 1.00 0.00 O ATOM 0 H SER A 2 14.050 1.854 4.883 1.00 0.00 H new ATOM 0 HA SER A 2 12.207 3.966 4.578 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.991 4.258 3.533 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.127 5.254 4.688 1.00 0.00 H new ATOM 0 HG SER A 2 15.846 4.049 5.682 1.00 0.00 H new ATOM 21 N MET A 3 12.402 4.791 2.122 1.00 0.00 N ATOM 22 CA MET A 3 12.082 5.043 0.722 1.00 0.00 C ATOM 23 C MET A 3 13.344 5.150 -0.136 1.00 0.00 C ATOM 24 O MET A 3 13.569 6.153 -0.814 1.00 0.00 O ATOM 25 CB MET A 3 11.263 6.327 0.595 1.00 0.00 C ATOM 26 CG MET A 3 9.761 6.096 0.622 1.00 0.00 C ATOM 27 SD MET A 3 8.851 7.316 -0.346 1.00 0.00 S ATOM 28 CE MET A 3 8.911 8.733 0.751 1.00 0.00 C ATOM 0 H MET A 3 12.315 5.611 2.722 1.00 0.00 H new ATOM 0 HA MET A 3 11.498 4.197 0.359 1.00 0.00 H new ATOM 0 HB2 MET A 3 11.533 7.002 1.407 1.00 0.00 H new ATOM 0 HB3 MET A 3 11.529 6.827 -0.337 1.00 0.00 H new ATOM 0 HG2 MET A 3 9.544 5.099 0.239 1.00 0.00 H new ATOM 0 HG3 MET A 3 9.412 6.124 1.654 1.00 0.00 H new ATOM 0 HE1 MET A 3 8.389 9.572 0.291 1.00 0.00 H new ATOM 0 HE2 MET A 3 8.431 8.481 1.697 1.00 0.00 H new ATOM 0 HE3 MET A 3 9.950 9.008 0.933 1.00 0.00 H new ATOM 38 N ASN A 4 14.166 4.114 -0.085 1.00 0.00 N ATOM 39 CA ASN A 4 15.338 4.011 -0.941 1.00 0.00 C ATOM 40 C ASN A 4 15.176 2.799 -1.849 1.00 0.00 C ATOM 41 O ASN A 4 14.374 1.910 -1.555 1.00 0.00 O ATOM 42 CB ASN A 4 16.620 3.891 -0.108 1.00 0.00 C ATOM 43 CG ASN A 4 17.815 4.548 -0.777 1.00 0.00 C ATOM 44 OD1 ASN A 4 17.844 4.716 -1.998 1.00 0.00 O ATOM 45 ND2 ASN A 4 18.806 4.928 0.015 1.00 0.00 N ATOM 0 H ASN A 4 14.041 3.324 0.548 1.00 0.00 H new ATOM 0 HA ASN A 4 15.423 4.915 -1.544 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.458 4.348 0.868 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.839 2.837 0.065 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.631 5.378 -0.381 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.744 4.771 1.021 1.00 0.00 H new ATOM 52 N ALA A 5 15.927 2.756 -2.940 1.00 0.00 N ATOM 53 CA ALA A 5 15.786 1.678 -3.915 1.00 0.00 C ATOM 54 C ALA A 5 16.099 0.305 -3.296 1.00 0.00 C ATOM 55 O ALA A 5 15.220 -0.558 -3.249 1.00 0.00 O ATOM 56 CB ALA A 5 16.641 1.948 -5.148 1.00 0.00 C ATOM 0 H ALA A 5 16.637 3.450 -3.174 1.00 0.00 H new ATOM 0 HA ALA A 5 14.743 1.650 -4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 5 16.520 1.132 -5.860 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.327 2.883 -5.611 1.00 0.00 H new ATOM 0 HB3 ALA A 5 17.688 2.022 -4.855 1.00 0.00 H new ATOM 62 N PRO A 6 17.331 0.074 -2.781 1.00 0.00 N ATOM 63 CA PRO A 6 17.699 -1.217 -2.186 1.00 0.00 C ATOM 64 C PRO A 6 17.039 -1.440 -0.827 1.00 0.00 C ATOM 65 O PRO A 6 17.060 -2.545 -0.285 1.00 0.00 O ATOM 66 CB PRO A 6 19.226 -1.131 -2.029 1.00 0.00 C ATOM 67 CG PRO A 6 19.640 0.085 -2.787 1.00 0.00 C ATOM 68 CD PRO A 6 18.464 1.011 -2.744 1.00 0.00 C ATOM 0 HA PRO A 6 17.371 -2.051 -2.806 1.00 0.00 H new ATOM 0 HB2 PRO A 6 19.508 -1.053 -0.979 1.00 0.00 H new ATOM 0 HB3 PRO A 6 19.711 -2.023 -2.424 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.518 0.547 -2.336 1.00 0.00 H new ATOM 0 HG3 PRO A 6 19.904 -0.165 -3.815 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.459 1.621 -1.841 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.454 1.696 -3.592 1.00 0.00 H new ATOM 76 N ALA A 7 16.444 -0.384 -0.286 1.00 0.00 N ATOM 77 CA ALA A 7 15.805 -0.449 1.023 1.00 0.00 C ATOM 78 C ALA A 7 14.351 -0.883 0.903 1.00 0.00 C ATOM 79 O ALA A 7 13.717 -1.251 1.893 1.00 0.00 O ATOM 80 CB ALA A 7 15.895 0.895 1.726 1.00 0.00 C ATOM 0 H ALA A 7 16.391 0.530 -0.735 1.00 0.00 H new ATOM 0 HA ALA A 7 16.334 -1.194 1.617 1.00 0.00 H new ATOM 0 HB1 ALA A 7 15.413 0.828 2.701 1.00 0.00 H new ATOM 0 HB2 ALA A 7 16.942 1.168 1.856 1.00 0.00 H new ATOM 0 HB3 ALA A 7 15.394 1.654 1.125 1.00 0.00 H new ATOM 86 N ARG A 8 13.817 -0.816 -0.308 1.00 0.00 N ATOM 87 CA ARG A 8 12.447 -1.241 -0.559 1.00 0.00 C ATOM 88 C ARG A 8 12.410 -2.704 -0.994 1.00 0.00 C ATOM 89 O ARG A 8 11.345 -3.254 -1.268 1.00 0.00 O ATOM 90 CB ARG A 8 11.796 -0.352 -1.621 1.00 0.00 C ATOM 91 CG ARG A 8 11.013 0.816 -1.039 1.00 0.00 C ATOM 92 CD ARG A 8 9.773 0.344 -0.290 1.00 0.00 C ATOM 93 NE ARG A 8 9.648 0.980 1.025 1.00 0.00 N ATOM 94 CZ ARG A 8 8.514 1.499 1.498 1.00 0.00 C ATOM 95 NH1 ARG A 8 7.401 1.447 0.777 1.00 0.00 N ATOM 96 NH2 ARG A 8 8.494 2.063 2.702 1.00 0.00 N ATOM 0 H ARG A 8 14.311 -0.472 -1.132 1.00 0.00 H new ATOM 0 HA ARG A 8 11.882 -1.143 0.368 1.00 0.00 H new ATOM 0 HB2 ARG A 8 12.570 0.034 -2.284 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.127 -0.959 -2.231 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.653 1.383 -0.363 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.718 1.493 -1.841 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.886 0.563 -0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.815 -0.738 -0.166 1.00 0.00 H new ATOM 0 HE ARG A 8 10.479 1.029 1.614 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.410 1.008 -0.144 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.537 1.846 1.144 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.345 2.098 3.263 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.627 2.460 3.065 1.00 0.00 H new ATOM 110 N ALA A 9 13.580 -3.330 -1.048 1.00 0.00 N ATOM 111 CA ALA A 9 13.696 -4.716 -1.487 1.00 0.00 C ATOM 112 C ALA A 9 12.988 -5.661 -0.524 1.00 0.00 C ATOM 113 O ALA A 9 12.077 -6.387 -0.913 1.00 0.00 O ATOM 114 CB ALA A 9 15.159 -5.101 -1.634 1.00 0.00 C ATOM 0 H ALA A 9 14.467 -2.897 -0.792 1.00 0.00 H new ATOM 0 HA ALA A 9 13.210 -4.805 -2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.231 -6.138 -1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.633 -4.453 -2.371 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.663 -4.988 -0.674 1.00 0.00 H new ATOM 120 N ALA A 10 13.394 -5.632 0.738 1.00 0.00 N ATOM 121 CA ALA A 10 12.799 -6.500 1.748 1.00 0.00 C ATOM 122 C ALA A 10 11.579 -5.844 2.382 1.00 0.00 C ATOM 123 O ALA A 10 10.897 -6.440 3.217 1.00 0.00 O ATOM 124 CB ALA A 10 13.821 -6.849 2.817 1.00 0.00 C ATOM 0 H ALA A 10 14.131 -5.019 1.087 1.00 0.00 H new ATOM 0 HA ALA A 10 12.477 -7.417 1.256 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.361 -7.497 3.563 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.665 -7.365 2.359 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.172 -5.935 3.297 1.00 0.00 H new ATOM 130 N ALA A 11 11.315 -4.607 1.989 1.00 0.00 N ATOM 131 CA ALA A 11 10.195 -3.854 2.531 1.00 0.00 C ATOM 132 C ALA A 11 8.945 -4.014 1.669 1.00 0.00 C ATOM 133 O ALA A 11 7.826 -3.789 2.137 1.00 0.00 O ATOM 134 CB ALA A 11 10.564 -2.384 2.660 1.00 0.00 C ATOM 0 H ALA A 11 11.864 -4.102 1.294 1.00 0.00 H new ATOM 0 HA ALA A 11 9.970 -4.253 3.520 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.718 -1.831 3.067 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.419 -2.281 3.328 1.00 0.00 H new ATOM 0 HB3 ALA A 11 10.820 -1.986 1.678 1.00 0.00 H new ATOM 140 N LYS A 12 9.140 -4.418 0.416 1.00 0.00 N ATOM 141 CA LYS A 12 8.037 -4.548 -0.536 1.00 0.00 C ATOM 142 C LYS A 12 6.998 -5.558 -0.049 1.00 0.00 C ATOM 143 O LYS A 12 5.810 -5.410 -0.317 1.00 0.00 O ATOM 144 CB LYS A 12 8.572 -4.937 -1.926 1.00 0.00 C ATOM 145 CG LYS A 12 8.265 -6.371 -2.348 1.00 0.00 C ATOM 146 CD LYS A 12 9.527 -7.207 -2.457 1.00 0.00 C ATOM 147 CE LYS A 12 9.233 -8.690 -2.310 1.00 0.00 C ATOM 148 NZ LYS A 12 9.857 -9.488 -3.395 1.00 0.00 N ATOM 0 H LYS A 12 10.054 -4.662 0.034 1.00 0.00 H new ATOM 0 HA LYS A 12 7.542 -3.580 -0.614 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.151 -4.257 -2.666 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.652 -4.792 -1.938 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.588 -6.826 -1.625 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.748 -6.365 -3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.003 -7.024 -3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.235 -6.898 -1.688 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.601 -9.039 -1.345 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.155 -8.849 -2.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.633 -10.494 -3.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.487 -9.172 -4.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.888 -9.357 -3.373 1.00 0.00 H new ATOM 162 N THR A 13 7.452 -6.569 0.683 1.00 0.00 N ATOM 163 CA THR A 13 6.568 -7.595 1.209 1.00 0.00 C ATOM 164 C THR A 13 5.495 -6.985 2.113 1.00 0.00 C ATOM 165 O THR A 13 4.301 -7.241 1.937 1.00 0.00 O ATOM 166 CB THR A 13 7.374 -8.644 1.990 1.00 0.00 C ATOM 167 OG1 THR A 13 8.778 -8.426 1.770 1.00 0.00 O ATOM 168 CG2 THR A 13 6.999 -10.051 1.555 1.00 0.00 C ATOM 0 H THR A 13 8.434 -6.698 0.925 1.00 0.00 H new ATOM 0 HA THR A 13 6.074 -8.078 0.366 1.00 0.00 H new ATOM 0 HB THR A 13 7.144 -8.542 3.051 1.00 0.00 H new ATOM 0 HG1 THR A 13 9.105 -7.744 2.394 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.583 -10.775 2.123 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.938 -10.218 1.738 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.207 -10.171 0.492 1.00 0.00 H new ATOM 176 N ALA A 14 5.928 -6.150 3.048 1.00 0.00 N ATOM 177 CA ALA A 14 5.014 -5.496 3.975 1.00 0.00 C ATOM 178 C ALA A 14 4.202 -4.415 3.268 1.00 0.00 C ATOM 179 O ALA A 14 3.011 -4.245 3.536 1.00 0.00 O ATOM 180 CB ALA A 14 5.785 -4.899 5.143 1.00 0.00 C ATOM 0 H ALA A 14 6.910 -5.909 3.185 1.00 0.00 H new ATOM 0 HA ALA A 14 4.322 -6.246 4.357 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.090 -4.413 5.828 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.319 -5.690 5.669 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.499 -4.165 4.770 1.00 0.00 H new ATOM 186 N ALA A 15 4.849 -3.694 2.359 1.00 0.00 N ATOM 187 CA ALA A 15 4.194 -2.618 1.622 1.00 0.00 C ATOM 188 C ALA A 15 3.066 -3.155 0.749 1.00 0.00 C ATOM 189 O ALA A 15 1.971 -2.588 0.709 1.00 0.00 O ATOM 190 CB ALA A 15 5.209 -1.865 0.774 1.00 0.00 C ATOM 0 H ALA A 15 5.829 -3.835 2.114 1.00 0.00 H new ATOM 0 HA ALA A 15 3.759 -1.929 2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.707 -1.065 0.230 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.977 -1.438 1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.671 -2.552 0.065 1.00 0.00 H new ATOM 196 N ASP A 16 3.337 -4.254 0.060 1.00 0.00 N ATOM 197 CA ASP A 16 2.356 -4.869 -0.823 1.00 0.00 C ATOM 198 C ASP A 16 1.192 -5.454 -0.034 1.00 0.00 C ATOM 199 O ASP A 16 0.034 -5.316 -0.430 1.00 0.00 O ATOM 200 CB ASP A 16 3.011 -5.959 -1.664 1.00 0.00 C ATOM 201 CG ASP A 16 2.064 -6.545 -2.684 1.00 0.00 C ATOM 202 OD1 ASP A 16 1.907 -5.946 -3.771 1.00 0.00 O ATOM 203 OD2 ASP A 16 1.470 -7.608 -2.407 1.00 0.00 O ATOM 0 H ASP A 16 4.233 -4.740 0.096 1.00 0.00 H new ATOM 0 HA ASP A 16 1.967 -4.092 -1.481 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.881 -5.547 -2.175 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.372 -6.752 -1.009 1.00 0.00 H new ATOM 208 N ALA A 17 1.503 -6.100 1.088 1.00 0.00 N ATOM 209 CA ALA A 17 0.473 -6.664 1.952 1.00 0.00 C ATOM 210 C ALA A 17 -0.453 -5.566 2.458 1.00 0.00 C ATOM 211 O ALA A 17 -1.667 -5.750 2.545 1.00 0.00 O ATOM 212 CB ALA A 17 1.107 -7.410 3.117 1.00 0.00 C ATOM 0 H ALA A 17 2.457 -6.245 1.418 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.118 -7.373 1.372 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.325 -7.825 3.752 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.731 -8.218 2.735 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.720 -6.722 3.699 1.00 0.00 H new ATOM 218 N LEU A 18 0.131 -4.415 2.773 1.00 0.00 N ATOM 219 CA LEU A 18 -0.640 -3.264 3.214 1.00 0.00 C ATOM 220 C LEU A 18 -1.520 -2.741 2.082 1.00 0.00 C ATOM 221 O LEU A 18 -2.671 -2.370 2.302 1.00 0.00 O ATOM 222 CB LEU A 18 0.296 -2.157 3.704 1.00 0.00 C ATOM 223 CG LEU A 18 -0.207 -1.363 4.912 1.00 0.00 C ATOM 224 CD1 LEU A 18 -0.138 -2.205 6.175 1.00 0.00 C ATOM 225 CD2 LEU A 18 0.602 -0.086 5.075 1.00 0.00 C ATOM 0 H LEU A 18 1.138 -4.257 2.730 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.282 -3.576 4.038 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.258 -2.603 3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.473 -1.463 2.882 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.249 -1.095 4.740 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.500 -1.622 7.021 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.758 -3.093 6.055 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.894 -2.505 6.356 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.235 0.470 5.938 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.652 -0.337 5.226 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.500 0.526 4.179 1.00 0.00 H new ATOM 237 N ALA A 19 -0.973 -2.733 0.872 1.00 0.00 N ATOM 238 CA ALA A 19 -1.705 -2.262 -0.299 1.00 0.00 C ATOM 239 C ALA A 19 -2.860 -3.202 -0.636 1.00 0.00 C ATOM 240 O ALA A 19 -3.898 -2.772 -1.140 1.00 0.00 O ATOM 241 CB ALA A 19 -0.764 -2.124 -1.485 1.00 0.00 C ATOM 0 H ALA A 19 -0.023 -3.048 0.675 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.126 -1.283 -0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.322 -1.772 -2.353 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.022 -1.409 -1.244 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.317 -3.092 -1.709 1.00 0.00 H new ATOM 247 N ALA A 20 -2.675 -4.485 -0.353 1.00 0.00 N ATOM 248 CA ALA A 20 -3.721 -5.477 -0.565 1.00 0.00 C ATOM 249 C ALA A 20 -4.891 -5.224 0.378 1.00 0.00 C ATOM 250 O ALA A 20 -6.053 -5.250 -0.030 1.00 0.00 O ATOM 251 CB ALA A 20 -3.170 -6.881 -0.367 1.00 0.00 C ATOM 0 H ALA A 20 -1.807 -4.864 0.025 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.079 -5.390 -1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.964 -7.610 -0.529 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.364 -7.059 -1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.787 -6.982 0.648 1.00 0.00 H new ATOM 257 N ALA A 21 -4.570 -4.954 1.637 1.00 0.00 N ATOM 258 CA ALA A 21 -5.583 -4.667 2.644 1.00 0.00 C ATOM 259 C ALA A 21 -6.211 -3.294 2.411 1.00 0.00 C ATOM 260 O ALA A 21 -7.365 -3.053 2.772 1.00 0.00 O ATOM 261 CB ALA A 21 -4.974 -4.750 4.036 1.00 0.00 C ATOM 0 H ALA A 21 -3.612 -4.928 1.986 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.373 -5.414 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.739 -4.534 4.781 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.579 -5.753 4.201 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.166 -4.023 4.124 1.00 0.00 H new ATOM 267 N LYS A 22 -5.442 -2.390 1.813 1.00 0.00 N ATOM 268 CA LYS A 22 -5.935 -1.057 1.492 1.00 0.00 C ATOM 269 C LYS A 22 -7.028 -1.134 0.433 1.00 0.00 C ATOM 270 O LYS A 22 -7.976 -0.348 0.446 1.00 0.00 O ATOM 271 CB LYS A 22 -4.789 -0.170 1.001 1.00 0.00 C ATOM 272 CG LYS A 22 -4.569 1.068 1.853 1.00 0.00 C ATOM 273 CD LYS A 22 -3.667 0.774 3.038 1.00 0.00 C ATOM 274 CE LYS A 22 -4.046 1.614 4.245 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.458 0.776 5.401 1.00 0.00 N ATOM 0 H LYS A 22 -4.473 -2.557 1.541 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.356 -0.618 2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.870 -0.756 0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.992 0.137 -0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.126 1.856 1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.529 1.441 2.209 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.733 -0.284 3.294 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.630 0.972 2.766 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.199 2.237 4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.861 2.287 3.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.708 1.389 6.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.282 0.200 5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.673 0.152 5.675 1.00 0.00 H new ATOM 289 N LYS A 23 -6.896 -2.097 -0.472 1.00 0.00 N ATOM 290 CA LYS A 23 -7.885 -2.309 -1.519 1.00 0.00 C ATOM 291 C LYS A 23 -9.222 -2.717 -0.911 1.00 0.00 C ATOM 292 O LYS A 23 -10.272 -2.225 -1.316 1.00 0.00 O ATOM 293 CB LYS A 23 -7.401 -3.383 -2.499 1.00 0.00 C ATOM 294 CG LYS A 23 -8.284 -3.534 -3.727 1.00 0.00 C ATOM 295 CD LYS A 23 -9.223 -4.723 -3.598 1.00 0.00 C ATOM 296 CE LYS A 23 -9.728 -5.186 -4.954 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.211 -5.196 -5.023 1.00 0.00 N ATOM 0 H LYS A 23 -6.109 -2.746 -0.500 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.019 -1.374 -2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.388 -3.140 -2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.350 -4.340 -1.979 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.866 -2.624 -3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.660 -3.657 -4.612 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.705 -5.544 -3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.069 -4.452 -2.967 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.334 -4.531 -5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.349 -6.187 -5.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.512 -5.250 -6.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.577 -6.020 -4.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.584 -4.325 -4.595 1.00 0.00 H new ATOM 311 N THR A 24 -9.169 -3.609 0.071 1.00 0.00 N ATOM 312 CA THR A 24 -10.369 -4.085 0.745 1.00 0.00 C ATOM 313 C THR A 24 -11.093 -2.936 1.445 1.00 0.00 C ATOM 314 O THR A 24 -12.325 -2.874 1.453 1.00 0.00 O ATOM 315 CB THR A 24 -10.019 -5.177 1.771 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.694 -5.672 1.520 1.00 0.00 O ATOM 317 CG2 THR A 24 -11.018 -6.319 1.703 1.00 0.00 C ATOM 0 H THR A 24 -8.302 -4.019 0.419 1.00 0.00 H new ATOM 0 HA THR A 24 -11.030 -4.507 -0.012 1.00 0.00 H new ATOM 0 HB THR A 24 -10.061 -4.741 2.769 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.474 -6.366 2.176 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.751 -7.080 2.437 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.018 -5.941 1.919 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.003 -6.757 0.705 1.00 0.00 H new ATOM 325 N ALA A 25 -10.320 -2.020 2.018 1.00 0.00 N ATOM 326 CA ALA A 25 -10.882 -0.844 2.663 1.00 0.00 C ATOM 327 C ALA A 25 -11.488 0.095 1.626 1.00 0.00 C ATOM 328 O ALA A 25 -12.615 0.571 1.783 1.00 0.00 O ATOM 329 CB ALA A 25 -9.813 -0.126 3.470 1.00 0.00 C ATOM 0 H ALA A 25 -9.302 -2.071 2.048 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.674 -1.164 3.341 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.247 0.753 3.948 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.421 -0.798 4.233 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.004 0.183 2.808 1.00 0.00 H new ATOM 335 N ALA A 26 -10.744 0.335 0.552 1.00 0.00 N ATOM 336 CA ALA A 26 -11.188 1.222 -0.515 1.00 0.00 C ATOM 337 C ALA A 26 -12.421 0.660 -1.215 1.00 0.00 C ATOM 338 O ALA A 26 -13.254 1.408 -1.720 1.00 0.00 O ATOM 339 CB ALA A 26 -10.063 1.452 -1.516 1.00 0.00 C ATOM 0 H ALA A 26 -9.824 -0.076 0.398 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.460 2.179 -0.071 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.410 2.117 -2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.212 1.906 -1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.761 0.499 -1.950 1.00 0.00 H new ATOM 345 N ASP A 27 -12.521 -0.664 -1.248 1.00 0.00 N ATOM 346 CA ASP A 27 -13.674 -1.345 -1.831 1.00 0.00 C ATOM 347 C ASP A 27 -14.955 -0.937 -1.114 1.00 0.00 C ATOM 348 O ASP A 27 -15.966 -0.623 -1.746 1.00 0.00 O ATOM 349 CB ASP A 27 -13.491 -2.863 -1.733 1.00 0.00 C ATOM 350 CG ASP A 27 -13.379 -3.530 -3.088 1.00 0.00 C ATOM 351 OD1 ASP A 27 -12.493 -3.147 -3.878 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.169 -4.460 -3.364 1.00 0.00 O ATOM 0 H ASP A 27 -11.811 -1.293 -0.874 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.751 -1.057 -2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.595 -3.079 -1.152 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.334 -3.292 -1.191 1.00 0.00 H new ATOM 357 N ALA A 28 -14.895 -0.926 0.211 1.00 0.00 N ATOM 358 CA ALA A 28 -16.045 -0.565 1.027 1.00 0.00 C ATOM 359 C ALA A 28 -16.231 0.948 1.067 1.00 0.00 C ATOM 360 O ALA A 28 -17.359 1.447 1.077 1.00 0.00 O ATOM 361 CB ALA A 28 -15.885 -1.116 2.437 1.00 0.00 C ATOM 0 H ALA A 28 -14.059 -1.164 0.744 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.935 -1.005 0.576 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.752 -0.839 3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.804 -2.202 2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.984 -0.702 2.889 1.00 0.00 H new ATOM 367 N ALA A 29 -15.116 1.675 1.088 1.00 0.00 N ATOM 368 CA ALA A 29 -15.145 3.132 1.129 1.00 0.00 C ATOM 369 C ALA A 29 -15.783 3.705 -0.132 1.00 0.00 C ATOM 370 O ALA A 29 -16.496 4.707 -0.078 1.00 0.00 O ATOM 371 CB ALA A 29 -13.739 3.684 1.310 1.00 0.00 C ATOM 0 H ALA A 29 -14.178 1.275 1.077 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.754 3.434 1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.777 4.773 1.339 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.319 3.311 2.244 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.113 3.364 0.477 1.00 0.00 H new ATOM 377 N ALA A 30 -15.524 3.062 -1.264 1.00 0.00 N ATOM 378 CA ALA A 30 -16.099 3.487 -2.533 1.00 0.00 C ATOM 379 C ALA A 30 -17.585 3.153 -2.593 1.00 0.00 C ATOM 380 O ALA A 30 -18.388 3.947 -3.085 1.00 0.00 O ATOM 381 CB ALA A 30 -15.363 2.839 -3.695 1.00 0.00 C ATOM 0 H ALA A 30 -14.919 2.244 -1.329 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.988 4.569 -2.611 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.806 3.168 -4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.313 3.129 -3.668 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.442 1.755 -3.616 1.00 0.00 H new ATOM 387 N ALA A 31 -17.942 1.973 -2.089 1.00 0.00 N ATOM 388 CA ALA A 31 -19.332 1.531 -2.070 1.00 0.00 C ATOM 389 C ALA A 31 -20.203 2.522 -1.306 1.00 0.00 C ATOM 390 O ALA A 31 -21.182 3.052 -1.837 1.00 0.00 O ATOM 391 CB ALA A 31 -19.434 0.146 -1.445 1.00 0.00 C ATOM 0 H ALA A 31 -17.284 1.305 -1.687 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.692 1.481 -3.098 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.476 -0.173 -1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.843 -0.561 -2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.056 0.179 -0.423 1.00 0.00 H new ATOM 397 N ALA A 32 -19.833 2.777 -0.060 1.00 0.00 N ATOM 398 CA ALA A 32 -20.537 3.742 0.765 1.00 0.00 C ATOM 399 C ALA A 32 -19.774 5.061 0.800 1.00 0.00 C ATOM 400 O ALA A 32 -19.337 5.512 1.861 1.00 0.00 O ATOM 401 CB ALA A 32 -20.734 3.192 2.171 1.00 0.00 C ATOM 0 H ALA A 32 -19.044 2.325 0.402 1.00 0.00 H new ATOM 0 HA ALA A 32 -21.520 3.926 0.331 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -21.263 3.926 2.778 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -21.317 2.272 2.124 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -19.763 2.983 2.619 1.00 0.00 H new ATOM 407 N ALA A 33 -19.599 5.663 -0.370 1.00 0.00 N ATOM 408 CA ALA A 33 -18.854 6.910 -0.491 1.00 0.00 C ATOM 409 C ALA A 33 -19.605 8.061 0.167 1.00 0.00 C ATOM 410 O ALA A 33 -19.136 8.645 1.145 1.00 0.00 O ATOM 411 CB ALA A 33 -18.568 7.220 -1.954 1.00 0.00 C ATOM 0 H ALA A 33 -19.965 5.306 -1.253 1.00 0.00 H new ATOM 0 HA ALA A 33 -17.903 6.789 0.029 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -18.011 8.154 -2.026 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -17.979 6.412 -2.389 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -19.509 7.316 -2.496 1.00 0.00 H new ATOM 417 N ALA A 34 -20.779 8.372 -0.357 1.00 0.00 N ATOM 418 CA ALA A 34 -21.596 9.440 0.194 1.00 0.00 C ATOM 419 C ALA A 34 -22.519 8.897 1.282 1.00 0.00 C ATOM 420 O ALA A 34 -23.745 8.988 1.180 1.00 0.00 O ATOM 421 CB ALA A 34 -22.394 10.117 -0.911 1.00 0.00 C ATOM 0 H ALA A 34 -21.188 7.900 -1.164 1.00 0.00 H new ATOM 0 HA ALA A 34 -20.942 10.185 0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -23.002 10.915 -0.484 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -21.710 10.537 -1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -23.043 9.385 -1.392 1.00 0.00 H new ATOM 427 N ALA A 35 -21.922 8.322 2.316 1.00 0.00 N ATOM 428 CA ALA A 35 -22.678 7.721 3.402 1.00 0.00 C ATOM 429 C ALA A 35 -22.719 8.651 4.604 1.00 0.00 C ATOM 430 O ALA A 35 -23.758 9.307 4.814 1.00 0.00 O ATOM 431 CB ALA A 35 -22.076 6.380 3.786 1.00 0.00 C ATOM 432 OXT ALA A 35 -21.703 8.740 5.322 1.00 0.00 O ATOM 0 H ALA A 35 -20.910 8.260 2.425 1.00 0.00 H new ATOM 0 HA ALA A 35 -23.700 7.557 3.062 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -22.653 5.942 4.601 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -22.098 5.711 2.925 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -21.045 6.523 4.108 1.00 0.00 H new TER 438 ALA A 35