USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00709 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 12 LYS NZ :NH3+ -149:sc= 1.23 (180deg=-0.641) USER MOD Single : A 13 THR OG1 : rot 90:sc= 1.28 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.961 -12.366 2.290 1.00 0.00 N ATOM 2 CA GLY A 1 19.249 -11.668 3.389 1.00 0.00 C ATOM 3 C GLY A 1 17.935 -12.333 3.736 1.00 0.00 C ATOM 4 O GLY A 1 17.888 -13.230 4.575 1.00 0.00 O ATOM 0 H1 GLY A 1 20.855 -11.874 2.088 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.162 -13.346 2.574 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.366 -12.368 1.437 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.886 -11.643 4.273 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.065 -10.633 3.100 1.00 0.00 H new ATOM 10 N SER A 2 16.866 -11.908 3.077 1.00 0.00 N ATOM 11 CA SER A 2 15.540 -12.433 3.355 1.00 0.00 C ATOM 12 C SER A 2 15.200 -13.586 2.410 1.00 0.00 C ATOM 13 O SER A 2 14.657 -13.377 1.324 1.00 0.00 O ATOM 14 CB SER A 2 14.498 -11.319 3.226 1.00 0.00 C ATOM 15 OG SER A 2 15.118 -10.041 3.140 1.00 0.00 O ATOM 0 H SER A 2 16.893 -11.199 2.344 1.00 0.00 H new ATOM 0 HA SER A 2 15.529 -12.816 4.376 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.887 -11.490 2.340 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.827 -11.344 4.085 1.00 0.00 H new ATOM 0 HG SER A 2 14.430 -9.348 3.057 1.00 0.00 H new ATOM 21 N MET A 3 15.534 -14.799 2.825 1.00 0.00 N ATOM 22 CA MET A 3 15.242 -15.987 2.035 1.00 0.00 C ATOM 23 C MET A 3 14.435 -16.978 2.861 1.00 0.00 C ATOM 24 O MET A 3 14.295 -18.145 2.495 1.00 0.00 O ATOM 25 CB MET A 3 16.540 -16.640 1.563 1.00 0.00 C ATOM 26 CG MET A 3 16.436 -17.274 0.187 1.00 0.00 C ATOM 27 SD MET A 3 17.438 -16.421 -1.042 1.00 0.00 S ATOM 28 CE MET A 3 16.331 -15.093 -1.509 1.00 0.00 C ATOM 0 H MET A 3 16.009 -14.987 3.708 1.00 0.00 H new ATOM 0 HA MET A 3 14.658 -15.692 1.163 1.00 0.00 H new ATOM 0 HB2 MET A 3 17.330 -15.890 1.549 1.00 0.00 H new ATOM 0 HB3 MET A 3 16.837 -17.402 2.284 1.00 0.00 H new ATOM 0 HG2 MET A 3 16.749 -18.316 0.246 1.00 0.00 H new ATOM 0 HG3 MET A 3 15.394 -17.271 -0.133 1.00 0.00 H new ATOM 0 HE1 MET A 3 16.808 -14.472 -2.267 1.00 0.00 H new ATOM 0 HE2 MET A 3 15.409 -15.512 -1.911 1.00 0.00 H new ATOM 0 HE3 MET A 3 16.102 -14.486 -0.633 1.00 0.00 H new ATOM 38 N ASN A 4 13.910 -16.494 3.977 1.00 0.00 N ATOM 39 CA ASN A 4 13.173 -17.327 4.913 1.00 0.00 C ATOM 40 C ASN A 4 11.727 -17.502 4.475 1.00 0.00 C ATOM 41 O ASN A 4 11.183 -16.673 3.743 1.00 0.00 O ATOM 42 CB ASN A 4 13.213 -16.704 6.307 1.00 0.00 C ATOM 43 CG ASN A 4 14.026 -17.526 7.286 1.00 0.00 C ATOM 44 OD1 ASN A 4 13.520 -18.471 7.891 1.00 0.00 O ATOM 45 ND2 ASN A 4 15.290 -17.171 7.451 1.00 0.00 N ATOM 0 H ASN A 4 13.983 -15.516 4.258 1.00 0.00 H new ATOM 0 HA ASN A 4 13.646 -18.309 4.935 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.635 -15.701 6.241 1.00 0.00 H new ATOM 0 HB3 ASN A 4 12.196 -16.598 6.684 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.884 -17.687 8.100 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.670 -16.381 6.930 1.00 0.00 H new ATOM 52 N ALA A 5 11.115 -18.587 4.928 1.00 0.00 N ATOM 53 CA ALA A 5 9.710 -18.863 4.644 1.00 0.00 C ATOM 54 C ALA A 5 8.787 -17.757 5.176 1.00 0.00 C ATOM 55 O ALA A 5 7.958 -17.239 4.426 1.00 0.00 O ATOM 56 CB ALA A 5 9.307 -20.220 5.204 1.00 0.00 C ATOM 0 H ALA A 5 11.573 -19.298 5.499 1.00 0.00 H new ATOM 0 HA ALA A 5 9.595 -18.884 3.560 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.256 -20.408 4.982 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.919 -20.998 4.748 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.457 -20.227 6.284 1.00 0.00 H new ATOM 62 N PRO A 6 8.908 -17.360 6.466 1.00 0.00 N ATOM 63 CA PRO A 6 8.079 -16.290 7.024 1.00 0.00 C ATOM 64 C PRO A 6 8.372 -14.956 6.352 1.00 0.00 C ATOM 65 O PRO A 6 7.535 -14.053 6.336 1.00 0.00 O ATOM 66 CB PRO A 6 8.467 -16.255 8.506 1.00 0.00 C ATOM 67 CG PRO A 6 9.811 -16.887 8.569 1.00 0.00 C ATOM 68 CD PRO A 6 9.833 -17.910 7.473 1.00 0.00 C ATOM 0 HA PRO A 6 7.014 -16.467 6.872 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.494 -15.232 8.882 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.746 -16.800 9.115 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.598 -16.146 8.429 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.980 -17.351 9.541 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.836 -18.041 7.067 1.00 0.00 H new ATOM 0 HD3 PRO A 6 9.504 -18.886 7.829 1.00 0.00 H new ATOM 76 N ALA A 7 9.566 -14.847 5.783 1.00 0.00 N ATOM 77 CA ALA A 7 9.956 -13.653 5.049 1.00 0.00 C ATOM 78 C ALA A 7 9.151 -13.534 3.765 1.00 0.00 C ATOM 79 O ALA A 7 8.706 -12.450 3.390 1.00 0.00 O ATOM 80 CB ALA A 7 11.450 -13.663 4.753 1.00 0.00 C ATOM 0 H ALA A 7 10.281 -15.573 5.817 1.00 0.00 H new ATOM 0 HA ALA A 7 9.743 -12.783 5.670 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.718 -12.761 4.204 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.006 -13.696 5.690 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.696 -14.539 4.153 1.00 0.00 H new ATOM 86 N ARG A 8 8.955 -14.665 3.120 1.00 0.00 N ATOM 87 CA ARG A 8 8.159 -14.738 1.903 1.00 0.00 C ATOM 88 C ARG A 8 6.687 -14.506 2.222 1.00 0.00 C ATOM 89 O ARG A 8 6.000 -13.750 1.532 1.00 0.00 O ATOM 90 CB ARG A 8 8.334 -16.102 1.233 1.00 0.00 C ATOM 91 CG ARG A 8 9.077 -16.039 -0.091 1.00 0.00 C ATOM 92 CD ARG A 8 9.615 -17.401 -0.497 1.00 0.00 C ATOM 93 NE ARG A 8 10.757 -17.806 0.319 1.00 0.00 N ATOM 94 CZ ARG A 8 10.868 -18.998 0.909 1.00 0.00 C ATOM 95 NH1 ARG A 8 9.919 -19.915 0.758 1.00 0.00 N ATOM 96 NH2 ARG A 8 11.940 -19.279 1.639 1.00 0.00 N ATOM 0 H ARG A 8 9.340 -15.560 3.420 1.00 0.00 H new ATOM 0 HA ARG A 8 8.502 -13.962 1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.873 -16.764 1.911 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.352 -16.545 1.068 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.408 -15.666 -0.867 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.901 -15.330 -0.013 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.823 -18.145 -0.406 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.910 -17.376 -1.546 1.00 0.00 H new ATOM 0 HE ARG A 8 11.516 -17.137 0.446 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.098 -19.710 0.188 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.011 -20.824 1.212 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.679 -18.584 1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.025 -20.190 2.090 1.00 0.00 H new ATOM 110 N ALA A 9 6.220 -15.156 3.286 1.00 0.00 N ATOM 111 CA ALA A 9 4.834 -15.032 3.721 1.00 0.00 C ATOM 112 C ALA A 9 4.493 -13.584 4.055 1.00 0.00 C ATOM 113 O ALA A 9 3.438 -13.080 3.669 1.00 0.00 O ATOM 114 CB ALA A 9 4.575 -15.931 4.925 1.00 0.00 C ATOM 0 H ALA A 9 6.786 -15.777 3.864 1.00 0.00 H new ATOM 0 HA ALA A 9 4.191 -15.350 2.901 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.536 -15.828 5.239 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.771 -16.968 4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.232 -15.640 5.744 1.00 0.00 H new ATOM 120 N ALA A 10 5.392 -12.917 4.765 1.00 0.00 N ATOM 121 CA ALA A 10 5.195 -11.522 5.119 1.00 0.00 C ATOM 122 C ALA A 10 5.181 -10.642 3.875 1.00 0.00 C ATOM 123 O ALA A 10 4.242 -9.884 3.658 1.00 0.00 O ATOM 124 CB ALA A 10 6.274 -11.057 6.084 1.00 0.00 C ATOM 0 H ALA A 10 6.264 -13.321 5.106 1.00 0.00 H new ATOM 0 HA ALA A 10 4.227 -11.433 5.612 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.109 -10.010 6.337 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.235 -11.660 6.991 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.252 -11.167 5.616 1.00 0.00 H new ATOM 130 N ALA A 11 6.212 -10.782 3.044 1.00 0.00 N ATOM 131 CA ALA A 11 6.382 -9.935 1.863 1.00 0.00 C ATOM 132 C ALA A 11 5.161 -9.976 0.945 1.00 0.00 C ATOM 133 O ALA A 11 4.769 -8.956 0.376 1.00 0.00 O ATOM 134 CB ALA A 11 7.626 -10.354 1.098 1.00 0.00 C ATOM 0 H ALA A 11 6.947 -11.478 3.167 1.00 0.00 H new ATOM 0 HA ALA A 11 6.494 -8.908 2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.745 -9.718 0.221 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.500 -10.252 1.741 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.527 -11.393 0.783 1.00 0.00 H new ATOM 140 N LYS A 12 4.563 -11.151 0.801 1.00 0.00 N ATOM 141 CA LYS A 12 3.395 -11.301 -0.053 1.00 0.00 C ATOM 142 C LYS A 12 2.150 -10.715 0.607 1.00 0.00 C ATOM 143 O LYS A 12 1.565 -9.758 0.102 1.00 0.00 O ATOM 144 CB LYS A 12 3.159 -12.772 -0.402 1.00 0.00 C ATOM 145 CG LYS A 12 2.786 -12.996 -1.863 1.00 0.00 C ATOM 146 CD LYS A 12 1.308 -12.734 -2.117 1.00 0.00 C ATOM 147 CE LYS A 12 0.972 -12.821 -3.599 1.00 0.00 C ATOM 148 NZ LYS A 12 -0.342 -12.199 -3.913 1.00 0.00 N ATOM 0 H LYS A 12 4.866 -12.009 1.262 1.00 0.00 H new ATOM 0 HA LYS A 12 3.589 -10.750 -0.973 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.060 -13.341 -0.174 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.365 -13.165 0.232 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.385 -12.341 -2.495 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.027 -14.020 -2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.709 -13.458 -1.564 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.043 -11.746 -1.740 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.753 -12.327 -4.177 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.960 -13.867 -3.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.776 -12.692 -4.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.967 -12.272 -3.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.203 -11.197 -4.154 1.00 0.00 H new ATOM 162 N THR A 13 1.768 -11.277 1.747 1.00 0.00 N ATOM 163 CA THR A 13 0.506 -10.942 2.395 1.00 0.00 C ATOM 164 C THR A 13 0.468 -9.513 2.944 1.00 0.00 C ATOM 165 O THR A 13 -0.604 -8.914 3.023 1.00 0.00 O ATOM 166 CB THR A 13 0.195 -11.933 3.527 1.00 0.00 C ATOM 167 OG1 THR A 13 0.809 -13.200 3.244 1.00 0.00 O ATOM 168 CG2 THR A 13 -1.304 -12.118 3.680 1.00 0.00 C ATOM 0 H THR A 13 2.321 -11.974 2.246 1.00 0.00 H new ATOM 0 HA THR A 13 -0.256 -11.012 1.619 1.00 0.00 H new ATOM 0 HB THR A 13 0.595 -11.532 4.458 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.713 -13.217 3.623 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.503 -12.823 4.487 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.767 -11.159 3.914 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.720 -12.504 2.749 1.00 0.00 H new ATOM 176 N ALA A 14 1.620 -8.955 3.302 1.00 0.00 N ATOM 177 CA ALA A 14 1.661 -7.593 3.831 1.00 0.00 C ATOM 178 C ALA A 14 1.217 -6.608 2.760 1.00 0.00 C ATOM 179 O ALA A 14 0.334 -5.780 2.987 1.00 0.00 O ATOM 180 CB ALA A 14 3.054 -7.239 4.332 1.00 0.00 C ATOM 0 H ALA A 14 2.528 -9.416 3.238 1.00 0.00 H new ATOM 0 HA ALA A 14 0.977 -7.534 4.678 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.053 -6.220 4.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.341 -7.929 5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.766 -7.314 3.510 1.00 0.00 H new ATOM 186 N ALA A 15 1.817 -6.727 1.582 1.00 0.00 N ATOM 187 CA ALA A 15 1.450 -5.889 0.450 1.00 0.00 C ATOM 188 C ALA A 15 0.089 -6.304 -0.100 1.00 0.00 C ATOM 189 O ALA A 15 -0.655 -5.481 -0.634 1.00 0.00 O ATOM 190 CB ALA A 15 2.512 -5.975 -0.636 1.00 0.00 C ATOM 0 H ALA A 15 2.561 -7.397 1.387 1.00 0.00 H new ATOM 0 HA ALA A 15 1.384 -4.855 0.789 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.225 -5.343 -1.477 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.468 -5.636 -0.237 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.605 -7.007 -0.973 1.00 0.00 H new ATOM 196 N ASP A 16 -0.234 -7.583 0.058 1.00 0.00 N ATOM 197 CA ASP A 16 -1.507 -8.122 -0.412 1.00 0.00 C ATOM 198 C ASP A 16 -2.661 -7.504 0.361 1.00 0.00 C ATOM 199 O ASP A 16 -3.677 -7.111 -0.217 1.00 0.00 O ATOM 200 CB ASP A 16 -1.541 -9.643 -0.254 1.00 0.00 C ATOM 201 CG ASP A 16 -2.226 -10.328 -1.418 1.00 0.00 C ATOM 202 OD1 ASP A 16 -3.233 -9.786 -1.930 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.763 -11.408 -1.830 1.00 0.00 O ATOM 0 H ASP A 16 0.371 -8.269 0.510 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.609 -7.874 -1.469 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.522 -10.019 -0.163 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.059 -9.898 0.670 1.00 0.00 H new ATOM 208 N ALA A 17 -2.494 -7.419 1.675 1.00 0.00 N ATOM 209 CA ALA A 17 -3.499 -6.823 2.535 1.00 0.00 C ATOM 210 C ALA A 17 -3.564 -5.324 2.296 1.00 0.00 C ATOM 211 O ALA A 17 -4.639 -4.732 2.332 1.00 0.00 O ATOM 212 CB ALA A 17 -3.200 -7.115 3.998 1.00 0.00 C ATOM 0 H ALA A 17 -1.667 -7.758 2.166 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.467 -7.262 2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.967 -6.658 4.624 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.194 -8.193 4.160 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.225 -6.703 4.259 1.00 0.00 H new ATOM 218 N LEU A 18 -2.408 -4.722 2.032 1.00 0.00 N ATOM 219 CA LEU A 18 -2.332 -3.294 1.747 1.00 0.00 C ATOM 220 C LEU A 18 -3.128 -2.959 0.497 1.00 0.00 C ATOM 221 O LEU A 18 -3.902 -2.001 0.483 1.00 0.00 O ATOM 222 CB LEU A 18 -0.881 -2.859 1.554 1.00 0.00 C ATOM 223 CG LEU A 18 -0.061 -2.749 2.833 1.00 0.00 C ATOM 224 CD1 LEU A 18 1.335 -2.253 2.518 1.00 0.00 C ATOM 225 CD2 LEU A 18 -0.740 -1.824 3.828 1.00 0.00 C ATOM 0 H LEU A 18 -1.509 -5.203 2.010 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.754 -2.759 2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.391 -3.569 0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.872 -1.892 1.052 1.00 0.00 H new ATOM 0 HG LEU A 18 0.012 -3.739 3.283 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.911 -2.179 3.440 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.825 -2.951 1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.275 -1.272 2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.138 -1.760 4.734 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.844 -0.831 3.390 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.726 -2.216 4.075 1.00 0.00 H new ATOM 237 N ALA A 19 -2.927 -3.757 -0.546 1.00 0.00 N ATOM 238 CA ALA A 19 -3.634 -3.579 -1.809 1.00 0.00 C ATOM 239 C ALA A 19 -5.141 -3.513 -1.589 1.00 0.00 C ATOM 240 O ALA A 19 -5.795 -2.562 -2.009 1.00 0.00 O ATOM 241 CB ALA A 19 -3.286 -4.704 -2.775 1.00 0.00 C ATOM 0 H ALA A 19 -2.274 -4.540 -0.541 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.315 -2.632 -2.245 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.822 -4.557 -3.713 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.213 -4.701 -2.966 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.574 -5.660 -2.339 1.00 0.00 H new ATOM 247 N ALA A 20 -5.676 -4.513 -0.902 1.00 0.00 N ATOM 248 CA ALA A 20 -7.112 -4.599 -0.666 1.00 0.00 C ATOM 249 C ALA A 20 -7.595 -3.509 0.287 1.00 0.00 C ATOM 250 O ALA A 20 -8.572 -2.815 0.004 1.00 0.00 O ATOM 251 CB ALA A 20 -7.473 -5.973 -0.123 1.00 0.00 C ATOM 0 H ALA A 20 -5.136 -5.278 -0.497 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.615 -4.447 -1.621 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.548 -6.025 0.049 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.184 -6.737 -0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.946 -6.143 0.816 1.00 0.00 H new ATOM 257 N ALA A 21 -6.898 -3.353 1.409 1.00 0.00 N ATOM 258 CA ALA A 21 -7.309 -2.411 2.446 1.00 0.00 C ATOM 259 C ALA A 21 -7.309 -0.974 1.942 1.00 0.00 C ATOM 260 O ALA A 21 -8.277 -0.239 2.147 1.00 0.00 O ATOM 261 CB ALA A 21 -6.410 -2.533 3.663 1.00 0.00 C ATOM 0 H ALA A 21 -6.044 -3.868 1.624 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.331 -2.666 2.726 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.731 -1.823 4.425 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.472 -3.546 4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.380 -2.317 3.378 1.00 0.00 H new ATOM 267 N LYS A 22 -6.233 -0.579 1.273 1.00 0.00 N ATOM 268 CA LYS A 22 -6.100 0.786 0.796 1.00 0.00 C ATOM 269 C LYS A 22 -7.062 1.044 -0.354 1.00 0.00 C ATOM 270 O LYS A 22 -7.642 2.124 -0.458 1.00 0.00 O ATOM 271 CB LYS A 22 -4.659 1.061 0.365 1.00 0.00 C ATOM 272 CG LYS A 22 -3.797 1.640 1.477 1.00 0.00 C ATOM 273 CD LYS A 22 -3.415 0.582 2.502 1.00 0.00 C ATOM 274 CE LYS A 22 -3.172 1.194 3.872 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.055 0.603 4.911 1.00 0.00 N ATOM 0 H LYS A 22 -5.443 -1.185 1.050 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.351 1.465 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.209 0.133 0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.665 1.752 -0.478 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.894 2.074 1.049 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.336 2.448 1.972 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.208 -0.162 2.571 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.517 0.061 2.171 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.130 1.046 4.155 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.340 2.270 3.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.857 1.048 5.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.050 0.766 4.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.878 -0.420 4.977 1.00 0.00 H new ATOM 289 N LYS A 23 -7.241 0.041 -1.208 1.00 0.00 N ATOM 290 CA LYS A 23 -8.184 0.143 -2.313 1.00 0.00 C ATOM 291 C LYS A 23 -9.598 0.341 -1.792 1.00 0.00 C ATOM 292 O LYS A 23 -10.297 1.255 -2.210 1.00 0.00 O ATOM 293 CB LYS A 23 -8.134 -1.109 -3.186 1.00 0.00 C ATOM 294 CG LYS A 23 -8.930 -0.986 -4.480 1.00 0.00 C ATOM 295 CD LYS A 23 -8.201 -1.616 -5.656 1.00 0.00 C ATOM 296 CE LYS A 23 -8.828 -1.210 -6.983 1.00 0.00 C ATOM 297 NZ LYS A 23 -7.847 -0.536 -7.880 1.00 0.00 N ATOM 0 H LYS A 23 -6.746 -0.849 -1.155 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.900 1.006 -2.915 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.095 -1.331 -3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.515 -1.955 -2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.901 -1.465 -4.356 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.119 0.066 -4.691 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.154 -1.315 -5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.222 -2.702 -5.559 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.227 -2.094 -7.481 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.669 -0.542 -6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.314 -0.276 -8.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.485 0.321 -7.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.057 -1.182 -8.078 1.00 0.00 H new ATOM 311 N THR A 24 -10.003 -0.517 -0.867 1.00 0.00 N ATOM 312 CA THR A 24 -11.337 -0.467 -0.299 1.00 0.00 C ATOM 313 C THR A 24 -11.602 0.885 0.375 1.00 0.00 C ATOM 314 O THR A 24 -12.699 1.433 0.257 1.00 0.00 O ATOM 315 CB THR A 24 -11.545 -1.644 0.687 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.395 -2.631 0.090 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.147 -1.191 2.003 1.00 0.00 C ATOM 0 H THR A 24 -9.417 -1.263 -0.492 1.00 0.00 H new ATOM 0 HA THR A 24 -12.061 -0.570 -1.108 1.00 0.00 H new ATOM 0 HB THR A 24 -10.563 -2.068 0.899 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.523 -3.374 0.716 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.274 -2.051 2.660 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.484 -0.467 2.476 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.117 -0.729 1.819 1.00 0.00 H new ATOM 325 N ALA A 25 -10.592 1.430 1.052 1.00 0.00 N ATOM 326 CA ALA A 25 -10.714 2.739 1.687 1.00 0.00 C ATOM 327 C ALA A 25 -11.022 3.821 0.653 1.00 0.00 C ATOM 328 O ALA A 25 -11.931 4.635 0.833 1.00 0.00 O ATOM 329 CB ALA A 25 -9.439 3.079 2.443 1.00 0.00 C ATOM 0 H ALA A 25 -9.682 0.985 1.174 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.543 2.699 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.544 4.058 2.912 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.260 2.326 3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.598 3.097 1.749 1.00 0.00 H new ATOM 335 N ALA A 26 -10.256 3.829 -0.429 1.00 0.00 N ATOM 336 CA ALA A 26 -10.476 4.778 -1.510 1.00 0.00 C ATOM 337 C ALA A 26 -11.785 4.482 -2.234 1.00 0.00 C ATOM 338 O ALA A 26 -12.539 5.392 -2.572 1.00 0.00 O ATOM 339 CB ALA A 26 -9.311 4.744 -2.487 1.00 0.00 C ATOM 0 H ALA A 26 -9.477 3.189 -0.581 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.544 5.777 -1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.489 5.459 -3.290 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.391 5.006 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.217 3.742 -2.907 1.00 0.00 H new ATOM 345 N ASP A 27 -12.047 3.201 -2.449 1.00 0.00 N ATOM 346 CA ASP A 27 -13.235 2.743 -3.163 1.00 0.00 C ATOM 347 C ASP A 27 -14.517 3.149 -2.449 1.00 0.00 C ATOM 348 O ASP A 27 -15.413 3.742 -3.051 1.00 0.00 O ATOM 349 CB ASP A 27 -13.192 1.223 -3.309 1.00 0.00 C ATOM 350 CG ASP A 27 -14.047 0.718 -4.449 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.890 1.218 -5.580 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.868 -0.192 -4.218 1.00 0.00 O ATOM 0 H ASP A 27 -11.440 2.445 -2.133 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.235 3.215 -4.145 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.161 0.907 -3.467 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.527 0.764 -2.379 1.00 0.00 H new ATOM 357 N ALA A 28 -14.595 2.836 -1.162 1.00 0.00 N ATOM 358 CA ALA A 28 -15.780 3.149 -0.364 1.00 0.00 C ATOM 359 C ALA A 28 -16.005 4.654 -0.287 1.00 0.00 C ATOM 360 O ALA A 28 -17.136 5.122 -0.146 1.00 0.00 O ATOM 361 CB ALA A 28 -15.650 2.561 1.030 1.00 0.00 C ATOM 0 H ALA A 28 -13.852 2.365 -0.645 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.645 2.702 -0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.540 2.803 1.611 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.545 1.478 0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.771 2.979 1.521 1.00 0.00 H new ATOM 367 N ALA A 29 -14.917 5.406 -0.383 1.00 0.00 N ATOM 368 CA ALA A 29 -14.986 6.858 -0.383 1.00 0.00 C ATOM 369 C ALA A 29 -15.402 7.378 -1.756 1.00 0.00 C ATOM 370 O ALA A 29 -16.076 8.400 -1.865 1.00 0.00 O ATOM 371 CB ALA A 29 -13.646 7.446 0.025 1.00 0.00 C ATOM 0 H ALA A 29 -13.972 5.030 -0.462 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.739 7.169 0.341 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.710 8.534 0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.387 7.101 1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.878 7.125 -0.679 1.00 0.00 H new ATOM 377 N ALA A 30 -15.013 6.656 -2.800 1.00 0.00 N ATOM 378 CA ALA A 30 -15.339 7.040 -4.169 1.00 0.00 C ATOM 379 C ALA A 30 -16.804 6.755 -4.461 1.00 0.00 C ATOM 380 O ALA A 30 -17.474 7.517 -5.156 1.00 0.00 O ATOM 381 CB ALA A 30 -14.449 6.300 -5.159 1.00 0.00 C ATOM 0 H ALA A 30 -14.469 5.797 -2.724 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.161 8.110 -4.279 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.707 6.600 -6.175 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.405 6.544 -4.963 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.597 5.226 -5.049 1.00 0.00 H new ATOM 387 N ALA A 31 -17.294 5.652 -3.908 1.00 0.00 N ATOM 388 CA ALA A 31 -18.689 5.264 -4.066 1.00 0.00 C ATOM 389 C ALA A 31 -19.560 5.921 -2.997 1.00 0.00 C ATOM 390 O ALA A 31 -20.710 5.534 -2.795 1.00 0.00 O ATOM 391 CB ALA A 31 -18.830 3.746 -4.012 1.00 0.00 C ATOM 0 H ALA A 31 -16.741 5.007 -3.343 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.030 5.609 -5.042 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -19.879 3.474 -4.132 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.245 3.297 -4.815 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.468 3.381 -3.051 1.00 0.00 H new ATOM 397 N ALA A 32 -19.006 6.920 -2.318 1.00 0.00 N ATOM 398 CA ALA A 32 -19.729 7.635 -1.273 1.00 0.00 C ATOM 399 C ALA A 32 -20.274 8.956 -1.795 1.00 0.00 C ATOM 400 O ALA A 32 -20.413 9.931 -1.052 1.00 0.00 O ATOM 401 CB ALA A 32 -18.831 7.862 -0.065 1.00 0.00 C ATOM 0 H ALA A 32 -18.055 7.254 -2.474 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.575 7.022 -0.963 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.386 8.397 0.706 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.500 6.901 0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.963 8.451 -0.362 1.00 0.00 H new ATOM 407 N ALA A 33 -20.581 8.982 -3.079 1.00 0.00 N ATOM 408 CA ALA A 33 -21.173 10.156 -3.695 1.00 0.00 C ATOM 409 C ALA A 33 -22.686 10.072 -3.579 1.00 0.00 C ATOM 410 O ALA A 33 -23.329 10.939 -2.982 1.00 0.00 O ATOM 411 CB ALA A 33 -20.741 10.275 -5.150 1.00 0.00 C ATOM 0 H ALA A 33 -20.430 8.201 -3.717 1.00 0.00 H new ATOM 0 HA ALA A 33 -20.827 11.050 -3.177 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.196 11.161 -5.593 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.656 10.360 -5.201 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.062 9.390 -5.699 1.00 0.00 H new ATOM 417 N ALA A 34 -23.241 9.002 -4.127 1.00 0.00 N ATOM 418 CA ALA A 34 -24.660 8.721 -4.001 1.00 0.00 C ATOM 419 C ALA A 34 -24.915 7.945 -2.718 1.00 0.00 C ATOM 420 O ALA A 34 -25.296 6.772 -2.744 1.00 0.00 O ATOM 421 CB ALA A 34 -25.152 7.940 -5.208 1.00 0.00 C ATOM 0 H ALA A 34 -22.723 8.309 -4.668 1.00 0.00 H new ATOM 0 HA ALA A 34 -25.210 9.661 -3.958 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -26.217 7.736 -5.100 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -24.984 8.524 -6.113 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.608 6.998 -5.278 1.00 0.00 H new ATOM 427 N ALA A 35 -24.679 8.606 -1.597 1.00 0.00 N ATOM 428 CA ALA A 35 -24.812 7.988 -0.287 1.00 0.00 C ATOM 429 C ALA A 35 -26.256 7.598 -0.012 1.00 0.00 C ATOM 430 O ALA A 35 -26.480 6.576 0.670 1.00 0.00 O ATOM 431 CB ALA A 35 -24.301 8.933 0.787 1.00 0.00 C ATOM 432 OXT ALA A 35 -27.164 8.308 -0.490 1.00 0.00 O ATOM 0 H ALA A 35 -24.390 9.584 -1.569 1.00 0.00 H new ATOM 0 HA ALA A 35 -24.212 7.078 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -24.404 8.462 1.765 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -23.251 9.160 0.602 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -24.881 9.856 0.765 1.00 0.00 H new TER 438 ALA A 35