USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 190 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 GLU N :NH3+ 148:sc= 0.0356 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.974 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -157:sc= -0.0152 (180deg=-0.89) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.102) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.853 -9.013 -5.175 1.00 0.00 N ATOM 2 CA GLU A 1 -8.121 -8.053 -4.308 1.00 0.00 C ATOM 3 C GLU A 1 -8.959 -7.651 -3.099 1.00 0.00 C ATOM 4 O GLU A 1 -10.147 -7.962 -3.023 1.00 0.00 O ATOM 5 CB GLU A 1 -7.766 -6.818 -5.142 1.00 0.00 C ATOM 6 CG GLU A 1 -6.302 -6.760 -5.549 1.00 0.00 C ATOM 7 CD GLU A 1 -6.045 -7.419 -6.889 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.946 -7.381 -7.753 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.940 -7.974 -7.075 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.574 -8.867 -6.166 1.00 0.00 H new ATOM 0 H2 GLU A 1 -8.621 -9.986 -4.889 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.877 -8.859 -5.077 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.214 -8.527 -3.933 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.385 -6.805 -6.039 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.012 -5.922 -4.572 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.981 -5.719 -5.592 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.696 -7.248 -4.786 1.00 0.00 H new ATOM 18 N THR A 2 -8.331 -6.957 -2.155 1.00 0.00 N ATOM 19 CA THR A 2 -9.017 -6.511 -0.948 1.00 0.00 C ATOM 20 C THR A 2 -8.591 -5.094 -0.573 1.00 0.00 C ATOM 21 O THR A 2 -7.437 -4.712 -0.769 1.00 0.00 O ATOM 22 CB THR A 2 -8.729 -7.469 0.209 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.397 -7.051 1.387 1.00 0.00 O ATOM 24 CG2 THR A 2 -7.255 -7.588 0.534 1.00 0.00 C ATOM 0 H THR A 2 -7.347 -6.691 -2.203 1.00 0.00 H new ATOM 0 HA THR A 2 -10.089 -6.507 -1.147 1.00 0.00 H new ATOM 0 HB THR A 2 -9.091 -8.441 -0.125 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.201 -7.678 2.114 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.120 -8.282 1.363 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.718 -7.958 -0.340 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.864 -6.610 0.813 1.00 0.00 H new ATOM 32 N PRO A 3 -9.522 -4.289 -0.027 1.00 0.00 N ATOM 33 CA PRO A 3 -9.233 -2.907 0.373 1.00 0.00 C ATOM 34 C PRO A 3 -8.212 -2.829 1.503 1.00 0.00 C ATOM 35 O PRO A 3 -7.336 -1.965 1.503 1.00 0.00 O ATOM 36 CB PRO A 3 -10.591 -2.373 0.842 1.00 0.00 C ATOM 37 CG PRO A 3 -11.384 -3.587 1.184 1.00 0.00 C ATOM 38 CD PRO A 3 -10.921 -4.660 0.242 1.00 0.00 C ATOM 0 HA PRO A 3 -8.796 -2.334 -0.445 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.481 -1.717 1.706 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.078 -1.791 0.060 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.221 -3.881 2.221 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.452 -3.401 1.070 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.996 -5.650 0.691 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.516 -4.678 -0.671 1.00 0.00 H new ATOM 46 N ALA A 4 -8.331 -3.739 2.466 1.00 0.00 N ATOM 47 CA ALA A 4 -7.421 -3.774 3.603 1.00 0.00 C ATOM 48 C ALA A 4 -5.969 -3.847 3.143 1.00 0.00 C ATOM 49 O ALA A 4 -5.065 -3.372 3.830 1.00 0.00 O ATOM 50 CB ALA A 4 -7.751 -4.954 4.506 1.00 0.00 C ATOM 0 H ALA A 4 -9.050 -4.462 2.480 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.549 -2.851 4.168 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.063 -4.968 5.352 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.774 -4.858 4.871 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.653 -5.882 3.943 1.00 0.00 H new ATOM 56 N GLN A 5 -5.754 -4.446 1.977 1.00 0.00 N ATOM 57 CA GLN A 5 -4.412 -4.582 1.423 1.00 0.00 C ATOM 58 C GLN A 5 -3.872 -3.229 0.969 1.00 0.00 C ATOM 59 O GLN A 5 -2.717 -2.893 1.225 1.00 0.00 O ATOM 60 CB GLN A 5 -4.420 -5.562 0.248 1.00 0.00 C ATOM 61 CG GLN A 5 -4.313 -7.018 0.671 1.00 0.00 C ATOM 62 CD GLN A 5 -2.876 -7.493 0.769 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.302 -7.975 -0.206 1.00 0.00 O ATOM 64 NE2 GLN A 5 -2.288 -7.359 1.952 1.00 0.00 N ATOM 0 H GLN A 5 -6.492 -4.845 1.397 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.760 -4.969 2.205 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.338 -5.425 -0.323 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.591 -5.324 -0.419 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.802 -7.149 1.637 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.850 -7.641 -0.045 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.802 -6.953 2.734 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.322 -7.662 2.079 1.00 0.00 H new ATOM 73 N ARG A 6 -4.718 -2.457 0.294 1.00 0.00 N ATOM 74 CA ARG A 6 -4.331 -1.142 -0.196 1.00 0.00 C ATOM 75 C ARG A 6 -3.882 -0.245 0.952 1.00 0.00 C ATOM 76 O ARG A 6 -2.909 0.500 0.830 1.00 0.00 O ATOM 77 CB ARG A 6 -5.496 -0.489 -0.941 1.00 0.00 C ATOM 78 CG ARG A 6 -5.464 -0.720 -2.442 1.00 0.00 C ATOM 79 CD ARG A 6 -4.868 0.470 -3.179 1.00 0.00 C ATOM 80 NE ARG A 6 -5.683 0.869 -4.324 1.00 0.00 N ATOM 81 CZ ARG A 6 -5.740 0.190 -5.467 1.00 0.00 C ATOM 82 NH1 ARG A 6 -5.029 -0.920 -5.623 1.00 0.00 N ATOM 83 NH2 ARG A 6 -6.508 0.623 -6.457 1.00 0.00 N ATOM 0 H ARG A 6 -5.678 -2.722 0.074 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.495 -1.270 -0.883 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.434 -0.876 -0.542 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.485 0.583 -0.747 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.880 -1.614 -2.661 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.476 -0.904 -2.804 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.772 1.311 -2.492 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.863 0.220 -3.519 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.242 1.719 -4.242 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.435 -1.256 -4.865 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.076 -1.437 -6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.055 1.476 -6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.552 0.103 -7.333 1.00 0.00 H new ATOM 97 N GLN A 7 -4.600 -0.323 2.066 1.00 0.00 N ATOM 98 CA GLN A 7 -4.283 0.481 3.241 1.00 0.00 C ATOM 99 C GLN A 7 -2.855 0.225 3.709 1.00 0.00 C ATOM 100 O GLN A 7 -2.201 1.114 4.256 1.00 0.00 O ATOM 101 CB GLN A 7 -5.267 0.177 4.374 1.00 0.00 C ATOM 102 CG GLN A 7 -5.666 1.403 5.177 1.00 0.00 C ATOM 103 CD GLN A 7 -6.260 1.048 6.527 1.00 0.00 C ATOM 104 OE1 GLN A 7 -7.191 0.248 6.616 1.00 0.00 O ATOM 105 NE2 GLN A 7 -5.723 1.644 7.585 1.00 0.00 N ATOM 0 H GLN A 7 -5.407 -0.936 2.181 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.371 1.532 2.965 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.163 -0.279 3.953 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.821 -0.557 5.045 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.791 2.037 5.324 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.390 1.986 4.608 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.952 2.301 7.464 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.081 1.445 8.519 1.00 0.00 H new ATOM 114 N ALA A 8 -2.375 -0.995 3.493 1.00 0.00 N ATOM 115 CA ALA A 8 -1.029 -1.367 3.892 1.00 0.00 C ATOM 116 C ALA A 8 0.011 -0.630 3.057 1.00 0.00 C ATOM 117 O ALA A 8 0.886 0.049 3.592 1.00 0.00 O ATOM 118 CB ALA A 8 -0.839 -2.872 3.774 1.00 0.00 C ATOM 0 H ALA A 8 -2.902 -1.743 3.042 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.891 -1.078 4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.174 -3.136 4.076 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.554 -3.381 4.420 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.001 -3.179 2.741 1.00 0.00 H new ATOM 124 N ARG A 9 -0.094 -0.771 1.739 1.00 0.00 N ATOM 125 CA ARG A 9 0.834 -0.123 0.827 1.00 0.00 C ATOM 126 C ARG A 9 0.734 1.395 0.936 1.00 0.00 C ATOM 127 O ARG A 9 1.749 2.090 0.998 1.00 0.00 O ATOM 128 CB ARG A 9 0.563 -0.568 -0.613 1.00 0.00 C ATOM 129 CG ARG A 9 -0.856 -0.288 -1.083 1.00 0.00 C ATOM 130 CD ARG A 9 -1.060 -0.720 -2.527 1.00 0.00 C ATOM 131 NE ARG A 9 -1.561 -2.089 -2.626 1.00 0.00 N ATOM 132 CZ ARG A 9 -0.781 -3.167 -2.672 1.00 0.00 C ATOM 133 NH1 ARG A 9 0.540 -3.046 -2.632 1.00 0.00 N ATOM 134 NH2 ARG A 9 -1.325 -4.374 -2.762 1.00 0.00 N ATOM 0 H ARG A 9 -0.814 -1.330 1.281 1.00 0.00 H new ATOM 0 HA ARG A 9 1.845 -0.420 1.104 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.263 -0.062 -1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.760 -1.637 -0.697 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.563 -0.814 -0.441 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.069 0.777 -0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.762 -0.042 -3.012 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.116 -0.640 -3.066 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.571 -2.227 -2.662 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.966 -2.121 -2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.130 -3.878 -2.668 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.339 -4.475 -2.796 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.729 -5.201 -2.797 1.00 0.00 H new ATOM 148 N LEU A 10 -0.494 1.903 0.956 1.00 0.00 N ATOM 149 CA LEU A 10 -0.729 3.336 1.056 1.00 0.00 C ATOM 150 C LEU A 10 -0.075 3.914 2.307 1.00 0.00 C ATOM 151 O LEU A 10 0.344 5.072 2.322 1.00 0.00 O ATOM 152 CB LEU A 10 -2.232 3.625 1.069 1.00 0.00 C ATOM 153 CG LEU A 10 -2.815 4.059 -0.275 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.401 2.865 -1.013 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.872 5.137 -0.078 1.00 0.00 C ATOM 0 H LEU A 10 -1.343 1.340 0.904 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.280 3.814 0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.756 2.730 1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.431 4.405 1.804 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.009 4.476 -0.880 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.812 3.193 -1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.619 2.126 -1.189 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.193 2.419 -0.412 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.275 5.433 -1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.676 4.748 0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.422 6.003 0.408 1.00 0.00 H new ATOM 167 N LEU A 11 0.008 3.099 3.351 1.00 0.00 N ATOM 168 CA LEU A 11 0.609 3.526 4.610 1.00 0.00 C ATOM 169 C LEU A 11 2.053 3.045 4.718 1.00 0.00 C ATOM 170 O LEU A 11 2.585 2.892 5.817 1.00 0.00 O ATOM 171 CB LEU A 11 -0.206 3.000 5.793 1.00 0.00 C ATOM 172 CG LEU A 11 -0.299 3.949 6.989 1.00 0.00 C ATOM 173 CD1 LEU A 11 -1.522 4.845 6.868 1.00 0.00 C ATOM 174 CD2 LEU A 11 -0.330 3.168 8.293 1.00 0.00 C ATOM 0 H LEU A 11 -0.333 2.138 3.352 1.00 0.00 H new ATOM 0 HA LEU A 11 0.607 4.616 4.632 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.215 2.775 5.448 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.233 2.060 6.128 1.00 0.00 H new ATOM 0 HG LEU A 11 0.588 4.582 6.993 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.570 5.513 7.728 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.452 5.435 5.954 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.422 4.230 6.835 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.396 3.862 9.131 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.196 2.506 8.300 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.580 2.575 8.384 1.00 0.00 H new ATOM 185 N ARG A 12 2.682 2.810 3.571 1.00 0.00 N ATOM 186 CA ARG A 12 4.063 2.350 3.537 1.00 0.00 C ATOM 187 C ARG A 12 4.559 2.223 2.105 1.00 0.00 C ATOM 188 O ARG A 12 5.323 1.318 1.767 1.00 0.00 O ATOM 189 CB ARG A 12 4.191 1.011 4.256 1.00 0.00 C ATOM 190 CG ARG A 12 4.981 1.087 5.554 1.00 0.00 C ATOM 191 CD ARG A 12 4.968 -0.241 6.293 1.00 0.00 C ATOM 192 NE ARG A 12 6.281 -0.572 6.846 1.00 0.00 N ATOM 193 CZ ARG A 12 6.494 -1.564 7.707 1.00 0.00 C ATOM 194 NH1 ARG A 12 5.486 -2.323 8.120 1.00 0.00 N ATOM 195 NH2 ARG A 12 7.718 -1.798 8.159 1.00 0.00 N ATOM 0 H ARG A 12 2.255 2.931 2.652 1.00 0.00 H new ATOM 0 HA ARG A 12 4.679 3.089 4.049 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.194 0.627 4.470 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.672 0.295 3.589 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.010 1.374 5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.560 1.864 6.192 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.235 -0.201 7.099 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.651 -1.032 5.613 1.00 0.00 H new ATOM 0 HE ARG A 12 7.080 -0.009 6.555 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.542 -2.147 7.777 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.656 -3.082 8.780 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.497 -1.218 7.847 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.881 -2.558 8.819 1.00 0.00 H new ATOM 209 N MET A 13 4.115 3.144 1.272 1.00 0.00 N ATOM 210 CA MET A 13 4.496 3.167 -0.131 1.00 0.00 C ATOM 211 C MET A 13 5.992 3.411 -0.287 1.00 0.00 C ATOM 212 O MET A 13 6.502 4.465 0.096 1.00 0.00 O ATOM 213 CB MET A 13 3.708 4.251 -0.866 1.00 0.00 C ATOM 214 CG MET A 13 4.017 5.660 -0.385 1.00 0.00 C ATOM 215 SD MET A 13 2.665 6.812 -0.693 1.00 0.00 S ATOM 216 CE MET A 13 2.264 7.316 0.978 1.00 0.00 C ATOM 0 H MET A 13 3.482 3.896 1.545 1.00 0.00 H new ATOM 0 HA MET A 13 4.263 2.195 -0.566 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.923 4.185 -1.933 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.642 4.060 -0.743 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.232 5.636 0.683 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.917 6.021 -0.883 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.237 7.681 1.012 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.368 6.464 1.650 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.942 8.110 1.291 1.00 0.00 H new ATOM 226 N SER A 14 6.693 2.433 -0.850 1.00 0.00 N ATOM 227 CA SER A 14 8.133 2.543 -1.055 1.00 0.00 C ATOM 228 C SER A 14 8.496 2.293 -2.515 1.00 0.00 C ATOM 229 O SER A 14 8.732 1.155 -2.920 1.00 0.00 O ATOM 230 CB SER A 14 8.875 1.552 -0.156 1.00 0.00 C ATOM 231 OG SER A 14 10.253 1.867 -0.078 1.00 0.00 O ATOM 0 H SER A 14 6.287 1.555 -1.173 1.00 0.00 H new ATOM 0 HA SER A 14 8.435 3.557 -0.793 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.439 1.565 0.843 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.751 0.541 -0.544 1.00 0.00 H new ATOM 0 HG SER A 14 10.704 1.220 0.503 1.00 0.00 H new ATOM 237 N ALA A 15 8.546 3.366 -3.299 1.00 0.00 N ATOM 238 CA ALA A 15 8.888 3.273 -4.711 1.00 0.00 C ATOM 239 C ALA A 15 8.049 2.226 -5.434 1.00 0.00 C ATOM 240 O ALA A 15 8.441 1.715 -6.483 1.00 0.00 O ATOM 241 CB ALA A 15 10.355 2.952 -4.846 1.00 0.00 C ATOM 0 H ALA A 15 8.353 4.314 -2.976 1.00 0.00 H new ATOM 0 HA ALA A 15 8.672 4.234 -5.178 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.616 2.881 -5.902 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.945 3.741 -4.378 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.566 2.002 -4.356 1.00 0.00 H new ATOM 247 N TYR A 16 6.896 1.913 -4.866 1.00 0.00 N ATOM 248 CA TYR A 16 5.995 0.927 -5.451 1.00 0.00 C ATOM 249 C TYR A 16 5.123 1.559 -6.533 1.00 0.00 C ATOM 250 O TYR A 16 3.958 1.877 -6.298 1.00 0.00 O ATOM 251 CB TYR A 16 5.113 0.305 -4.367 1.00 0.00 C ATOM 252 CG TYR A 16 4.817 -1.161 -4.594 1.00 0.00 C ATOM 253 CD1 TYR A 16 4.267 -1.601 -5.792 1.00 0.00 C ATOM 254 CD2 TYR A 16 5.089 -2.105 -3.611 1.00 0.00 C ATOM 255 CE1 TYR A 16 3.995 -2.939 -6.003 1.00 0.00 C ATOM 256 CE2 TYR A 16 4.820 -3.445 -3.815 1.00 0.00 C ATOM 257 CZ TYR A 16 4.273 -3.856 -5.011 1.00 0.00 C ATOM 258 OH TYR A 16 4.004 -5.191 -5.218 1.00 0.00 O ATOM 0 H TYR A 16 6.559 2.328 -3.997 1.00 0.00 H new ATOM 0 HA TYR A 16 6.601 0.145 -5.910 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.603 0.423 -3.400 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.172 0.853 -4.317 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.049 -0.885 -6.571 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.518 -1.786 -2.672 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.567 -3.265 -6.939 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.037 -4.166 -3.041 1.00 0.00 H new ATOM 0 HH TYR A 16 4.259 -5.703 -4.422 1.00 0.00 H new ATOM 268 N ALA A 17 5.698 1.738 -7.718 1.00 0.00 N ATOM 269 CA ALA A 17 4.974 2.332 -8.835 1.00 0.00 C ATOM 270 C ALA A 17 4.897 1.368 -10.014 1.00 0.00 C ATOM 271 O ALA A 17 5.751 0.495 -10.172 1.00 0.00 O ATOM 272 CB ALA A 17 5.636 3.635 -9.260 1.00 0.00 C ATOM 0 H ALA A 17 6.662 1.480 -7.929 1.00 0.00 H new ATOM 0 HA ALA A 17 3.957 2.544 -8.505 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.085 4.068 -10.095 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.635 4.334 -8.423 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.663 3.438 -9.566 1.00 0.00 H new ATOM 278 N ALA A 18 3.868 1.530 -10.839 1.00 0.00 N ATOM 279 CA ALA A 18 3.680 0.674 -12.004 1.00 0.00 C ATOM 280 C ALA A 18 3.193 1.480 -13.203 1.00 0.00 C ATOM 281 O ALA A 18 2.016 1.833 -13.291 1.00 0.00 O ATOM 282 CB ALA A 18 2.699 -0.443 -11.684 1.00 0.00 C ATOM 0 H ALA A 18 3.151 2.246 -10.722 1.00 0.00 H new ATOM 0 HA ALA A 18 4.644 0.234 -12.261 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.568 -1.075 -12.563 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.087 -1.043 -10.860 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.739 -0.013 -11.399 1.00 0.00 H new ATOM 288 N LYS A 19 4.105 1.767 -14.126 1.00 0.00 N ATOM 289 CA LYS A 19 3.769 2.532 -15.322 1.00 0.00 C ATOM 290 C LYS A 19 3.353 1.606 -16.460 1.00 0.00 C ATOM 291 O LYS A 19 4.198 1.053 -17.164 1.00 0.00 O ATOM 292 CB LYS A 19 4.958 3.390 -15.755 1.00 0.00 C ATOM 293 CG LYS A 19 5.169 4.620 -14.887 1.00 0.00 C ATOM 294 CD LYS A 19 6.613 5.092 -14.931 1.00 0.00 C ATOM 295 CE LYS A 19 6.770 6.464 -14.297 1.00 0.00 C ATOM 296 NZ LYS A 19 6.194 7.540 -15.150 1.00 0.00 N ATOM 0 H LYS A 19 5.083 1.481 -14.069 1.00 0.00 H new ATOM 0 HA LYS A 19 2.929 3.184 -15.082 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.862 2.781 -15.733 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.811 3.705 -16.788 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.513 5.422 -15.225 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.891 4.392 -13.858 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.247 4.375 -14.410 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.954 5.127 -15.966 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.280 6.472 -13.323 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.827 6.665 -14.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.496 8.468 -14.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.527 7.423 -16.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.156 7.481 -15.129 1.00 0.00 H new ATOM 310 N ARG A 20 2.046 1.442 -16.636 1.00 0.00 N ATOM 311 CA ARG A 20 1.517 0.583 -17.690 1.00 0.00 C ATOM 312 C ARG A 20 1.156 1.401 -18.927 1.00 0.00 C ATOM 313 O ARG A 20 0.242 2.226 -18.892 1.00 0.00 O ATOM 314 CB ARG A 20 0.290 -0.179 -17.188 1.00 0.00 C ATOM 315 CG ARG A 20 0.587 -1.617 -16.795 1.00 0.00 C ATOM 316 CD ARG A 20 -0.158 -2.017 -15.532 1.00 0.00 C ATOM 317 NE ARG A 20 0.323 -3.286 -14.991 1.00 0.00 N ATOM 318 CZ ARG A 20 0.113 -3.685 -13.738 1.00 0.00 C ATOM 319 NH1 ARG A 20 -0.569 -2.919 -12.895 1.00 0.00 N ATOM 320 NH2 ARG A 20 0.587 -4.854 -13.328 1.00 0.00 N ATOM 0 H ARG A 20 1.333 1.893 -16.062 1.00 0.00 H new ATOM 0 HA ARG A 20 2.291 -0.134 -17.965 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.127 0.345 -16.328 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.474 -0.174 -17.965 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.306 -2.283 -17.611 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.659 -1.738 -16.640 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.043 -1.236 -14.781 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.223 -2.096 -15.749 1.00 0.00 H new ATOM 0 HE ARG A 20 0.851 -3.902 -15.609 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.935 -2.019 -13.206 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.727 -3.230 -11.936 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.112 -5.446 -13.972 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.427 -5.161 -12.369 1.00 0.00 H new ATOM 334 N GLN A 21 1.879 1.167 -20.017 1.00 0.00 N ATOM 335 CA GLN A 21 1.635 1.882 -21.264 1.00 0.00 C ATOM 336 C GLN A 21 0.879 1.003 -22.255 1.00 0.00 C ATOM 337 O GLN A 21 1.149 1.029 -23.456 1.00 0.00 O ATOM 338 CB GLN A 21 2.958 2.343 -21.879 1.00 0.00 C ATOM 339 CG GLN A 21 4.040 1.275 -21.868 1.00 0.00 C ATOM 340 CD GLN A 21 5.091 1.500 -22.937 1.00 0.00 C ATOM 341 OE1 GLN A 21 6.204 1.938 -22.647 1.00 0.00 O ATOM 342 NE2 GLN A 21 4.742 1.200 -24.182 1.00 0.00 N ATOM 0 H GLN A 21 2.639 0.488 -20.062 1.00 0.00 H new ATOM 0 HA GLN A 21 1.023 2.756 -21.040 1.00 0.00 H new ATOM 0 HB2 GLN A 21 2.781 2.658 -22.907 1.00 0.00 H new ATOM 0 HB3 GLN A 21 3.317 3.217 -21.335 1.00 0.00 H new ATOM 0 HG2 GLN A 21 4.520 1.259 -20.889 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.582 0.297 -22.014 1.00 0.00 H new ATOM 0 HE21 GLN A 21 3.808 0.839 -24.377 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.408 1.330 -24.944 1.00 0.00 H new ATOM 351 N ALA A 22 -0.072 0.226 -21.745 1.00 0.00 N ATOM 352 CA ALA A 22 -0.869 -0.660 -22.585 1.00 0.00 C ATOM 353 C ALA A 22 -2.360 -0.423 -22.372 1.00 0.00 C ATOM 354 O ALA A 22 -2.997 -1.098 -21.564 1.00 0.00 O ATOM 355 CB ALA A 22 -0.518 -2.112 -22.300 1.00 0.00 C ATOM 0 H ALA A 22 -0.309 0.192 -20.753 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.638 -0.439 -23.627 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.120 -2.763 -22.934 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.539 -2.279 -22.509 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.721 -2.337 -21.253 1.00 0.00 H new ATOM 361 N SER A 23 -2.911 0.541 -23.103 1.00 0.00 N ATOM 362 CA SER A 23 -4.328 0.868 -22.996 1.00 0.00 C ATOM 363 C SER A 23 -5.071 0.488 -24.273 1.00 0.00 C ATOM 364 O SER A 23 -4.913 1.203 -25.284 1.00 0.00 O ATOM 365 CB SER A 23 -4.508 2.360 -22.711 1.00 0.00 C ATOM 366 OG SER A 23 -4.420 2.629 -21.323 1.00 0.00 O ATOM 367 OXT SER A 23 -5.806 -0.522 -24.249 1.00 0.00 O ATOM 0 H SER A 23 -2.397 1.109 -23.776 1.00 0.00 H new ATOM 0 HA SER A 23 -4.747 0.295 -22.169 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.746 2.929 -23.244 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.476 2.691 -23.088 1.00 0.00 H new ATOM 0 HG SER A 23 -4.537 3.590 -21.168 1.00 0.00 H new TER 373 SER A 23