USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 MET CE :methyl 150:sc= 0 (180deg=-0.00242) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -123:sc= 0.0651 USER MOD Single : A 21 THR OG1 : rot 79:sc= 0.00997 USER MOD Single : A 23 SER OG : rot 81:sc= 0.0932 USER MOD Single : A 25 HIS : no HD1:sc= -0.0293 K(o=-0.029,f=-0.89) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.656 -16.467 9.418 1.00 0.00 N ATOM 2 CA MET A 1 -12.034 -16.955 9.097 1.00 0.00 C ATOM 3 C MET A 1 -12.897 -15.789 8.599 1.00 0.00 C ATOM 4 O MET A 1 -13.035 -14.790 9.282 1.00 0.00 O ATOM 5 CB MET A 1 -12.593 -17.524 10.409 1.00 0.00 C ATOM 6 CG MET A 1 -13.732 -18.504 10.110 1.00 0.00 C ATOM 7 SD MET A 1 -14.173 -19.397 11.623 1.00 0.00 S ATOM 8 CE MET A 1 -12.949 -20.722 11.483 1.00 0.00 C ATOM 0 H1 MET A 1 -10.076 -17.262 9.755 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.224 -16.061 8.564 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.709 -15.739 10.159 1.00 0.00 H new ATOM 0 HA MET A 1 -12.028 -17.711 8.311 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.802 -18.030 10.962 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.956 -16.714 11.041 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.599 -17.965 9.727 1.00 0.00 H new ATOM 0 HG3 MET A 1 -13.427 -19.208 9.336 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.665 -21.061 12.479 1.00 0.00 H new ATOM 0 HE2 MET A 1 -13.376 -21.555 10.924 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.068 -20.349 10.961 1.00 0.00 H new ATOM 20 N ASP A 2 -13.472 -15.920 7.420 1.00 0.00 N ATOM 21 CA ASP A 2 -14.338 -14.841 6.838 1.00 0.00 C ATOM 22 C ASP A 2 -13.558 -13.511 6.735 1.00 0.00 C ATOM 23 O ASP A 2 -12.394 -13.515 6.371 1.00 0.00 O ATOM 24 CB ASP A 2 -15.549 -14.755 7.784 1.00 0.00 C ATOM 25 CG ASP A 2 -16.817 -14.493 6.971 1.00 0.00 C ATOM 26 OD1 ASP A 2 -17.099 -13.336 6.702 1.00 0.00 O ATOM 27 OD2 ASP A 2 -17.484 -15.456 6.633 1.00 0.00 O ATOM 0 H ASP A 2 -13.374 -16.745 6.828 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.659 -15.056 5.819 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -15.651 -15.683 8.346 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -15.399 -13.957 8.511 1.00 0.00 H new ATOM 32 N ARG A 3 -14.171 -12.386 7.041 1.00 0.00 N ATOM 33 CA ARG A 3 -13.452 -11.074 6.954 1.00 0.00 C ATOM 34 C ARG A 3 -12.505 -10.902 8.165 1.00 0.00 C ATOM 35 O ARG A 3 -11.799 -11.828 8.523 1.00 0.00 O ATOM 36 CB ARG A 3 -14.572 -10.019 6.912 1.00 0.00 C ATOM 37 CG ARG A 3 -14.124 -8.815 6.075 1.00 0.00 C ATOM 38 CD ARG A 3 -14.548 -7.511 6.761 1.00 0.00 C ATOM 39 NE ARG A 3 -15.606 -6.929 5.884 1.00 0.00 N ATOM 40 CZ ARG A 3 -15.411 -5.779 5.286 1.00 0.00 C ATOM 41 NH1 ARG A 3 -14.662 -5.717 4.214 1.00 0.00 N ATOM 42 NH2 ARG A 3 -15.969 -4.695 5.764 1.00 0.00 N ATOM 0 H ARG A 3 -15.142 -12.323 7.348 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.810 -10.989 6.077 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -15.476 -10.453 6.486 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.819 -9.698 7.924 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -13.042 -8.833 5.948 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -14.563 -8.871 5.079 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -14.930 -7.701 7.764 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -13.704 -6.829 6.865 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.485 -7.429 5.749 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.230 -6.564 3.844 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.510 -4.822 3.749 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.553 -4.748 6.599 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -15.820 -3.798 5.302 1.00 0.00 H new ATOM 56 N GLU A 4 -12.475 -9.737 8.789 1.00 0.00 N ATOM 57 CA GLU A 4 -11.580 -9.475 9.974 1.00 0.00 C ATOM 58 C GLU A 4 -10.083 -9.566 9.607 1.00 0.00 C ATOM 59 O GLU A 4 -9.236 -9.558 10.481 1.00 0.00 O ATOM 60 CB GLU A 4 -11.944 -10.508 11.059 1.00 0.00 C ATOM 61 CG GLU A 4 -13.466 -10.577 11.283 1.00 0.00 C ATOM 62 CD GLU A 4 -14.060 -9.171 11.435 1.00 0.00 C ATOM 63 OE1 GLU A 4 -13.908 -8.594 12.500 1.00 0.00 O ATOM 64 OE2 GLU A 4 -14.655 -8.696 10.481 1.00 0.00 O ATOM 0 H GLU A 4 -13.049 -8.938 8.518 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.738 -8.458 10.334 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.573 -11.490 10.767 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.449 -10.245 11.994 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -13.939 -11.087 10.444 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.680 -11.165 12.175 1.00 0.00 H new ATOM 71 N MET A 5 -9.748 -9.646 8.335 1.00 0.00 N ATOM 72 CA MET A 5 -8.309 -9.732 7.919 1.00 0.00 C ATOM 73 C MET A 5 -8.071 -9.027 6.567 1.00 0.00 C ATOM 74 O MET A 5 -7.052 -9.240 5.936 1.00 0.00 O ATOM 75 CB MET A 5 -8.016 -11.233 7.812 1.00 0.00 C ATOM 76 CG MET A 5 -6.562 -11.502 8.212 1.00 0.00 C ATOM 77 SD MET A 5 -6.197 -13.265 8.023 1.00 0.00 S ATOM 78 CE MET A 5 -4.459 -13.194 8.521 1.00 0.00 C ATOM 0 H MET A 5 -10.416 -9.655 7.564 1.00 0.00 H new ATOM 0 HA MET A 5 -7.653 -9.235 8.634 1.00 0.00 H new ATOM 0 HB2 MET A 5 -8.691 -11.793 8.459 1.00 0.00 H new ATOM 0 HB3 MET A 5 -8.193 -11.577 6.793 1.00 0.00 H new ATOM 0 HG2 MET A 5 -5.888 -10.912 7.591 1.00 0.00 H new ATOM 0 HG3 MET A 5 -6.395 -11.194 9.244 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.027 -14.194 8.477 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.914 -12.533 7.847 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.388 -12.813 9.540 1.00 0.00 H new ATOM 88 N ALA A 6 -8.986 -8.189 6.117 1.00 0.00 N ATOM 89 CA ALA A 6 -8.799 -7.475 4.812 1.00 0.00 C ATOM 90 C ALA A 6 -8.998 -5.956 4.979 1.00 0.00 C ATOM 91 O ALA A 6 -9.344 -5.265 4.036 1.00 0.00 O ATOM 92 CB ALA A 6 -9.866 -8.067 3.886 1.00 0.00 C ATOM 0 H ALA A 6 -9.856 -7.971 6.603 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.792 -7.605 4.415 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.798 -7.597 2.905 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.706 -9.140 3.786 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.855 -7.886 4.307 1.00 0.00 H new ATOM 98 N ALA A 7 -8.781 -5.433 6.166 1.00 0.00 N ATOM 99 CA ALA A 7 -8.953 -3.963 6.402 1.00 0.00 C ATOM 100 C ALA A 7 -7.645 -3.338 6.915 1.00 0.00 C ATOM 101 O ALA A 7 -7.660 -2.328 7.597 1.00 0.00 O ATOM 102 CB ALA A 7 -10.059 -3.871 7.457 1.00 0.00 C ATOM 0 H ALA A 7 -8.490 -5.966 6.985 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.209 -3.422 5.491 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.252 -2.824 7.692 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.969 -4.330 7.071 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.744 -4.393 8.360 1.00 0.00 H new ATOM 108 N SER A 8 -6.518 -3.931 6.590 1.00 0.00 N ATOM 109 CA SER A 8 -5.197 -3.391 7.046 1.00 0.00 C ATOM 110 C SER A 8 -4.923 -2.045 6.362 1.00 0.00 C ATOM 111 O SER A 8 -4.661 -1.996 5.174 1.00 0.00 O ATOM 112 CB SER A 8 -4.166 -4.452 6.643 1.00 0.00 C ATOM 113 OG SER A 8 -3.688 -5.105 7.811 1.00 0.00 O ATOM 0 H SER A 8 -6.458 -4.776 6.022 1.00 0.00 H new ATOM 0 HA SER A 8 -5.164 -3.205 8.120 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.618 -5.177 5.966 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.338 -3.987 6.107 1.00 0.00 H new ATOM 0 HG SER A 8 -2.712 -5.024 7.855 1.00 0.00 H new ATOM 119 N ALA A 9 -4.999 -0.960 7.114 1.00 0.00 N ATOM 120 CA ALA A 9 -4.768 0.422 6.565 1.00 0.00 C ATOM 121 C ALA A 9 -5.550 0.600 5.253 1.00 0.00 C ATOM 122 O ALA A 9 -4.983 0.800 4.192 1.00 0.00 O ATOM 123 CB ALA A 9 -3.256 0.537 6.354 1.00 0.00 C ATOM 0 H ALA A 9 -5.217 -0.980 8.110 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.118 1.204 7.238 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.018 1.523 5.954 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.744 0.399 7.306 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.927 -0.228 5.651 1.00 0.00 H new ATOM 129 N GLY A 10 -6.858 0.502 5.331 1.00 0.00 N ATOM 130 CA GLY A 10 -7.723 0.637 4.116 1.00 0.00 C ATOM 131 C GLY A 10 -7.564 -0.606 3.221 1.00 0.00 C ATOM 132 O GLY A 10 -7.881 -0.563 2.047 1.00 0.00 O ATOM 0 H GLY A 10 -7.368 0.332 6.198 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.766 0.752 4.412 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.448 1.534 3.561 1.00 0.00 H new ATOM 136 N GLY A 11 -7.073 -1.702 3.770 1.00 0.00 N ATOM 137 CA GLY A 11 -6.868 -2.962 2.990 1.00 0.00 C ATOM 138 C GLY A 11 -5.984 -2.691 1.768 1.00 0.00 C ATOM 139 O GLY A 11 -6.234 -3.220 0.700 1.00 0.00 O ATOM 0 H GLY A 11 -6.801 -1.770 4.751 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.404 -3.718 3.623 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.831 -3.361 2.670 1.00 0.00 H new ATOM 143 N ALA A 12 -4.961 -1.874 1.918 1.00 0.00 N ATOM 144 CA ALA A 12 -4.053 -1.558 0.766 1.00 0.00 C ATOM 145 C ALA A 12 -2.797 -0.817 1.245 1.00 0.00 C ATOM 146 O ALA A 12 -1.694 -1.291 1.042 1.00 0.00 O ATOM 147 CB ALA A 12 -4.872 -0.669 -0.180 1.00 0.00 C ATOM 0 H ALA A 12 -4.717 -1.412 2.794 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.711 -2.467 0.271 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.265 -0.402 -1.045 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.758 -1.210 -0.512 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.176 0.237 0.344 1.00 0.00 H new ATOM 153 N VAL A 13 -2.952 0.333 1.872 1.00 0.00 N ATOM 154 CA VAL A 13 -1.762 1.113 2.368 1.00 0.00 C ATOM 155 C VAL A 13 -0.885 0.248 3.290 1.00 0.00 C ATOM 156 O VAL A 13 0.312 0.449 3.363 1.00 0.00 O ATOM 157 CB VAL A 13 -2.326 2.335 3.116 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.189 3.127 3.773 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.055 3.252 2.129 1.00 0.00 C ATOM 0 H VAL A 13 -3.856 0.766 2.062 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.122 1.425 1.543 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.016 1.984 3.883 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.602 3.988 4.298 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.662 2.488 4.482 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.493 3.469 3.007 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.453 4.116 2.661 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.358 3.588 1.362 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.874 2.705 1.661 1.00 0.00 H new ATOM 169 N PHE A 14 -1.465 -0.712 3.979 1.00 0.00 N ATOM 170 CA PHE A 14 -0.664 -1.597 4.885 1.00 0.00 C ATOM 171 C PHE A 14 0.315 -2.432 4.048 1.00 0.00 C ATOM 172 O PHE A 14 1.475 -2.562 4.398 1.00 0.00 O ATOM 173 CB PHE A 14 -1.686 -2.501 5.581 1.00 0.00 C ATOM 174 CG PHE A 14 -1.072 -3.127 6.812 1.00 0.00 C ATOM 175 CD1 PHE A 14 -1.142 -2.465 8.043 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.436 -4.372 6.722 1.00 0.00 C ATOM 177 CE1 PHE A 14 -0.576 -3.046 9.184 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.129 -4.953 7.864 1.00 0.00 C ATOM 179 CZ PHE A 14 0.058 -4.290 9.094 1.00 0.00 C ATOM 0 H PHE A 14 -2.463 -0.919 3.951 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.077 -1.031 5.609 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.566 -1.921 5.859 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.020 -3.280 4.896 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.633 -1.506 8.113 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.381 -4.883 5.772 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.629 -2.534 10.134 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.619 -5.913 7.795 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.493 -4.739 9.975 1.00 0.00 H new ATOM 189 N VAL A 15 -0.145 -2.984 2.945 1.00 0.00 N ATOM 190 CA VAL A 15 0.747 -3.805 2.064 1.00 0.00 C ATOM 191 C VAL A 15 1.830 -2.892 1.463 1.00 0.00 C ATOM 192 O VAL A 15 2.994 -3.244 1.446 1.00 0.00 O ATOM 193 CB VAL A 15 -0.175 -4.402 0.983 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.651 -4.980 -0.172 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.017 -5.526 1.597 1.00 0.00 C ATOM 0 H VAL A 15 -1.107 -2.899 2.617 1.00 0.00 H new ATOM 0 HA VAL A 15 1.265 -4.602 2.597 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.819 -3.610 0.601 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.018 -5.397 -0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.254 -4.190 -0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.306 -5.765 0.206 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.670 -5.950 0.834 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.359 -6.304 1.984 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.622 -5.125 2.410 1.00 0.00 H new ATOM 205 N GLY A 16 1.452 -1.725 0.983 1.00 0.00 N ATOM 206 CA GLY A 16 2.447 -0.773 0.392 1.00 0.00 C ATOM 207 C GLY A 16 3.457 -0.344 1.467 1.00 0.00 C ATOM 208 O GLY A 16 4.638 -0.219 1.193 1.00 0.00 O ATOM 0 H GLY A 16 0.488 -1.392 0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.967 -1.246 -0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.934 0.102 -0.008 1.00 0.00 H new ATOM 212 N LEU A 17 2.992 -0.125 2.683 1.00 0.00 N ATOM 213 CA LEU A 17 3.903 0.289 3.803 1.00 0.00 C ATOM 214 C LEU A 17 4.932 -0.822 4.073 1.00 0.00 C ATOM 215 O LEU A 17 6.110 -0.553 4.218 1.00 0.00 O ATOM 216 CB LEU A 17 2.984 0.499 5.017 1.00 0.00 C ATOM 217 CG LEU A 17 3.761 1.149 6.169 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.969 2.338 6.722 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.968 0.121 7.285 1.00 0.00 C ATOM 0 H LEU A 17 2.011 -0.217 2.946 1.00 0.00 H new ATOM 0 HA LEU A 17 4.465 1.194 3.572 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.140 1.130 4.738 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.574 -0.458 5.341 1.00 0.00 H new ATOM 0 HG LEU A 17 4.727 1.496 5.801 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.525 2.796 7.540 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.815 3.072 5.931 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.003 1.992 7.089 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.520 0.580 8.105 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.999 -0.223 7.647 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.532 -0.727 6.898 1.00 0.00 H new ATOM 231 N VAL A 18 4.489 -2.063 4.130 1.00 0.00 N ATOM 232 CA VAL A 18 5.430 -3.208 4.376 1.00 0.00 C ATOM 233 C VAL A 18 6.490 -3.241 3.258 1.00 0.00 C ATOM 234 O VAL A 18 7.661 -3.456 3.513 1.00 0.00 O ATOM 235 CB VAL A 18 4.551 -4.475 4.362 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.417 -5.740 4.278 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.716 -4.535 5.647 1.00 0.00 C ATOM 0 H VAL A 18 3.511 -2.331 4.016 1.00 0.00 H new ATOM 0 HA VAL A 18 5.965 -3.123 5.322 1.00 0.00 H new ATOM 0 HB VAL A 18 3.901 -4.429 3.488 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.775 -6.621 4.270 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.010 -5.715 3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.082 -5.784 5.141 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.095 -5.431 5.636 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.380 -4.564 6.511 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.079 -3.653 5.708 1.00 0.00 H new ATOM 247 N LEU A 19 6.073 -3.018 2.029 1.00 0.00 N ATOM 248 CA LEU A 19 7.031 -3.017 0.874 1.00 0.00 C ATOM 249 C LEU A 19 8.018 -1.844 1.000 1.00 0.00 C ATOM 250 O LEU A 19 9.182 -1.979 0.666 1.00 0.00 O ATOM 251 CB LEU A 19 6.162 -2.870 -0.383 1.00 0.00 C ATOM 252 CG LEU A 19 6.766 -3.682 -1.535 1.00 0.00 C ATOM 253 CD1 LEU A 19 5.649 -4.151 -2.471 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.751 -2.809 -2.318 1.00 0.00 C ATOM 0 H LEU A 19 5.102 -2.835 1.777 1.00 0.00 H new ATOM 0 HA LEU A 19 7.629 -3.928 0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.148 -3.214 -0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.091 -1.820 -0.665 1.00 0.00 H new ATOM 0 HG LEU A 19 7.290 -4.548 -1.130 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.079 -4.728 -3.290 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.948 -4.774 -1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.124 -3.285 -2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.179 -3.388 -3.136 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.228 -1.942 -2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.548 -2.475 -1.654 1.00 0.00 H new ATOM 266 N LEU A 20 7.564 -0.705 1.483 1.00 0.00 N ATOM 267 CA LEU A 20 8.471 0.480 1.643 1.00 0.00 C ATOM 268 C LEU A 20 9.568 0.160 2.671 1.00 0.00 C ATOM 269 O LEU A 20 10.707 0.561 2.512 1.00 0.00 O ATOM 270 CB LEU A 20 7.577 1.628 2.132 1.00 0.00 C ATOM 271 CG LEU A 20 8.196 2.974 1.738 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.025 3.207 0.234 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.495 4.101 2.502 1.00 0.00 C ATOM 0 H LEU A 20 6.599 -0.547 1.774 1.00 0.00 H new ATOM 0 HA LEU A 20 8.971 0.744 0.711 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.581 1.535 1.699 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.460 1.574 3.214 1.00 0.00 H new ATOM 0 HG LEU A 20 9.258 2.963 1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.467 4.165 -0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.522 2.408 -0.317 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.964 3.213 -0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.935 5.058 2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.433 4.103 2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.617 3.945 3.574 1.00 0.00 H new ATOM 285 N THR A 21 9.227 -0.572 3.711 1.00 0.00 N ATOM 286 CA THR A 21 10.240 -0.947 4.751 1.00 0.00 C ATOM 287 C THR A 21 11.243 -1.930 4.127 1.00 0.00 C ATOM 288 O THR A 21 12.426 -1.873 4.408 1.00 0.00 O ATOM 289 CB THR A 21 9.439 -1.600 5.890 1.00 0.00 C ATOM 290 OG1 THR A 21 8.558 -0.634 6.448 1.00 0.00 O ATOM 291 CG2 THR A 21 10.374 -2.111 6.990 1.00 0.00 C ATOM 0 H THR A 21 8.286 -0.926 3.883 1.00 0.00 H new ATOM 0 HA THR A 21 10.808 -0.096 5.126 1.00 0.00 H new ATOM 0 HB THR A 21 8.879 -2.443 5.485 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.773 -0.534 5.869 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.785 -2.569 7.785 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.057 -2.851 6.572 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.947 -1.278 7.397 1.00 0.00 H new ATOM 299 N LEU A 22 10.766 -2.816 3.276 1.00 0.00 N ATOM 300 CA LEU A 22 11.663 -3.811 2.601 1.00 0.00 C ATOM 301 C LEU A 22 12.606 -3.083 1.631 1.00 0.00 C ATOM 302 O LEU A 22 13.763 -3.435 1.507 1.00 0.00 O ATOM 303 CB LEU A 22 10.738 -4.756 1.823 1.00 0.00 C ATOM 304 CG LEU A 22 9.983 -5.682 2.783 1.00 0.00 C ATOM 305 CD1 LEU A 22 8.746 -6.244 2.080 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.896 -6.838 3.205 1.00 0.00 C ATOM 0 H LEU A 22 9.782 -2.890 3.020 1.00 0.00 H new ATOM 0 HA LEU A 22 12.276 -4.355 3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.027 -4.175 1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.323 -5.350 1.121 1.00 0.00 H new ATOM 0 HG LEU A 22 9.678 -5.119 3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.208 -6.903 2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.095 -5.424 1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.053 -6.807 1.198 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.358 -7.496 3.888 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.201 -7.401 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.779 -6.440 3.705 1.00 0.00 H new ATOM 318 N SER A 23 12.110 -2.070 0.952 1.00 0.00 N ATOM 319 CA SER A 23 12.958 -1.298 -0.012 1.00 0.00 C ATOM 320 C SER A 23 14.100 -0.589 0.742 1.00 0.00 C ATOM 321 O SER A 23 14.020 -0.420 1.947 1.00 0.00 O ATOM 322 CB SER A 23 12.012 -0.282 -0.662 1.00 0.00 C ATOM 323 OG SER A 23 11.156 -0.956 -1.579 1.00 0.00 O ATOM 0 H SER A 23 11.146 -1.745 1.027 1.00 0.00 H new ATOM 0 HA SER A 23 13.425 -1.939 -0.760 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.420 0.222 0.102 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.586 0.487 -1.180 1.00 0.00 H new ATOM 0 HG SER A 23 10.421 -1.381 -1.089 1.00 0.00 H new ATOM 329 N PRO A 24 15.126 -0.199 0.012 1.00 0.00 N ATOM 330 CA PRO A 24 16.295 0.496 0.630 1.00 0.00 C ATOM 331 C PRO A 24 15.919 1.913 1.101 1.00 0.00 C ATOM 332 O PRO A 24 16.300 2.904 0.504 1.00 0.00 O ATOM 333 CB PRO A 24 17.333 0.517 -0.493 1.00 0.00 C ATOM 334 CG PRO A 24 16.537 0.434 -1.754 1.00 0.00 C ATOM 335 CD PRO A 24 15.302 -0.361 -1.441 1.00 0.00 C ATOM 0 HA PRO A 24 16.665 -0.003 1.526 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.930 1.428 -0.462 1.00 0.00 H new ATOM 0 HB3 PRO A 24 18.025 -0.321 -0.407 1.00 0.00 H new ATOM 0 HG2 PRO A 24 16.275 1.430 -2.111 1.00 0.00 H new ATOM 0 HG3 PRO A 24 17.115 -0.046 -2.544 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.438 0.013 -1.991 1.00 0.00 H new ATOM 0 HD3 PRO A 24 15.424 -1.409 -1.713 1.00 0.00 H new ATOM 343 N HIS A 25 15.173 2.001 2.177 1.00 0.00 N ATOM 344 CA HIS A 25 14.748 3.326 2.728 1.00 0.00 C ATOM 345 C HIS A 25 15.116 3.383 4.214 1.00 0.00 C ATOM 346 O HIS A 25 15.831 4.268 4.644 1.00 0.00 O ATOM 347 CB HIS A 25 13.228 3.389 2.530 1.00 0.00 C ATOM 348 CG HIS A 25 12.917 3.779 1.110 1.00 0.00 C ATOM 349 ND1 HIS A 25 13.056 2.893 0.054 1.00 0.00 N ATOM 350 CD2 HIS A 25 12.477 4.956 0.555 1.00 0.00 C ATOM 351 CE1 HIS A 25 12.706 3.542 -1.071 1.00 0.00 C ATOM 352 NE2 HIS A 25 12.346 4.803 -0.823 1.00 0.00 N ATOM 0 H HIS A 25 14.836 1.196 2.705 1.00 0.00 H new ATOM 0 HA HIS A 25 15.235 4.168 2.235 1.00 0.00 H new ATOM 0 HB2 HIS A 25 12.782 2.421 2.758 1.00 0.00 H new ATOM 0 HB3 HIS A 25 12.791 4.111 3.220 1.00 0.00 H new ATOM 0 HD2 HIS A 25 12.265 5.862 1.104 1.00 0.00 H new ATOM 0 HE1 HIS A 25 12.715 3.097 -2.055 1.00 0.00 H new ATOM 0 HE2 HIS A 25 12.040 5.504 -1.498 1.00 0.00 H new ATOM 360 N TYR A 26 14.640 2.437 4.991 1.00 0.00 N ATOM 361 CA TYR A 26 14.964 2.417 6.450 1.00 0.00 C ATOM 362 C TYR A 26 16.204 1.541 6.660 1.00 0.00 C ATOM 363 O TYR A 26 16.159 0.338 6.469 1.00 0.00 O ATOM 364 CB TYR A 26 13.736 1.818 7.150 1.00 0.00 C ATOM 365 CG TYR A 26 12.613 2.831 7.179 1.00 0.00 C ATOM 366 CD1 TYR A 26 12.669 3.916 8.065 1.00 0.00 C ATOM 367 CD2 TYR A 26 11.517 2.686 6.320 1.00 0.00 C ATOM 368 CE1 TYR A 26 11.629 4.853 8.091 1.00 0.00 C ATOM 369 CE2 TYR A 26 10.478 3.623 6.347 1.00 0.00 C ATOM 370 CZ TYR A 26 10.534 4.706 7.232 1.00 0.00 C ATOM 371 OH TYR A 26 9.509 5.630 7.260 1.00 0.00 O ATOM 0 H TYR A 26 14.039 1.676 4.674 1.00 0.00 H new ATOM 0 HA TYR A 26 15.181 3.407 6.850 1.00 0.00 H new ATOM 0 HB2 TYR A 26 13.412 0.918 6.627 1.00 0.00 H new ATOM 0 HB3 TYR A 26 13.995 1.521 8.166 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.514 4.029 8.728 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.473 1.851 5.636 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.672 5.689 8.774 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.632 3.510 5.685 1.00 0.00 H new ATOM 0 HH TYR A 26 8.827 5.382 6.601 1.00 0.00 H new ATOM 381 N LYS A 27 17.309 2.138 7.043 1.00 0.00 N ATOM 382 CA LYS A 27 18.566 1.354 7.265 1.00 0.00 C ATOM 383 C LYS A 27 19.418 1.997 8.371 1.00 0.00 C ATOM 384 O LYS A 27 19.542 3.214 8.379 1.00 0.00 O ATOM 385 CB LYS A 27 19.305 1.385 5.919 1.00 0.00 C ATOM 386 CG LYS A 27 19.754 -0.029 5.539 1.00 0.00 C ATOM 387 CD LYS A 27 21.040 -0.381 6.291 1.00 0.00 C ATOM 388 CE LYS A 27 21.462 -1.815 5.952 1.00 0.00 C ATOM 389 NZ LYS A 27 22.602 -2.124 6.866 1.00 0.00 N ATOM 390 OXT LYS A 27 19.934 1.257 9.190 1.00 0.00 O ATOM 0 H LYS A 27 17.394 3.140 7.212 1.00 0.00 H new ATOM 0 HA LYS A 27 18.358 0.334 7.588 1.00 0.00 H new ATOM 0 HB2 LYS A 27 18.652 1.789 5.145 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.170 2.046 5.984 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.971 -0.747 5.782 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.921 -0.091 4.464 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.833 0.315 6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.883 -0.282 7.365 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.638 -2.512 6.103 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.763 -1.899 4.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.939 -3.091 6.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.376 -1.451 6.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.286 -2.045 7.854 1.00 0.00 H new TER 404 LYS A 27