USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -118:sc= 0.0466 (180deg=-0.413) USER MOD Single : A 5 MET CE :methyl 168:sc= -0.0458 (180deg=-0.123) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 81:sc= 0.531 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0792 USER MOD Single : A 25 HIS : no HE2:sc= 0.0767 X(o=0.077,f=-0.42) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 0.00054 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.956 6.292 -11.775 1.00 0.00 N ATOM 2 CA MET A 1 -11.295 5.608 -10.617 1.00 0.00 C ATOM 3 C MET A 1 -12.338 5.195 -9.566 1.00 0.00 C ATOM 4 O MET A 1 -13.500 5.554 -9.659 1.00 0.00 O ATOM 5 CB MET A 1 -10.283 6.616 -10.041 1.00 0.00 C ATOM 6 CG MET A 1 -10.993 7.755 -9.295 1.00 0.00 C ATOM 7 SD MET A 1 -9.880 9.176 -9.163 1.00 0.00 S ATOM 8 CE MET A 1 -9.227 8.815 -7.514 1.00 0.00 C ATOM 0 H1 MET A 1 -11.796 5.740 -12.642 1.00 0.00 H new ATOM 0 H2 MET A 1 -12.978 6.368 -11.596 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.554 7.244 -11.892 1.00 0.00 H new ATOM 0 HA MET A 1 -10.792 4.692 -10.927 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.602 6.103 -9.362 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.678 7.029 -10.848 1.00 0.00 H new ATOM 0 HG2 MET A 1 -11.902 8.040 -9.825 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.294 7.422 -8.302 1.00 0.00 H new ATOM 0 HE1 MET A 1 -8.508 9.583 -7.231 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.045 8.801 -6.794 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.735 7.843 -7.523 1.00 0.00 H new ATOM 20 N ASP A 2 -11.925 4.445 -8.574 1.00 0.00 N ATOM 21 CA ASP A 2 -12.874 3.994 -7.508 1.00 0.00 C ATOM 22 C ASP A 2 -12.664 4.818 -6.228 1.00 0.00 C ATOM 23 O ASP A 2 -12.000 5.842 -6.250 1.00 0.00 O ATOM 24 CB ASP A 2 -12.545 2.511 -7.288 1.00 0.00 C ATOM 25 CG ASP A 2 -12.672 1.749 -8.613 1.00 0.00 C ATOM 26 OD1 ASP A 2 -13.791 1.469 -9.011 1.00 0.00 O ATOM 27 OD2 ASP A 2 -11.646 1.463 -9.208 1.00 0.00 O ATOM 0 H ASP A 2 -10.964 4.123 -8.456 1.00 0.00 H new ATOM 0 HA ASP A 2 -13.919 4.130 -7.788 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.534 2.408 -6.894 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.221 2.085 -6.547 1.00 0.00 H new ATOM 32 N ARG A 3 -13.228 4.391 -5.116 1.00 0.00 N ATOM 33 CA ARG A 3 -13.062 5.155 -3.836 1.00 0.00 C ATOM 34 C ARG A 3 -13.425 4.281 -2.622 1.00 0.00 C ATOM 35 O ARG A 3 -14.473 3.661 -2.595 1.00 0.00 O ATOM 36 CB ARG A 3 -14.013 6.355 -3.949 1.00 0.00 C ATOM 37 CG ARG A 3 -13.552 7.479 -3.014 1.00 0.00 C ATOM 38 CD ARG A 3 -13.926 8.843 -3.611 1.00 0.00 C ATOM 39 NE ARG A 3 -15.353 9.072 -3.236 1.00 0.00 N ATOM 40 CZ ARG A 3 -16.224 9.423 -4.146 1.00 0.00 C ATOM 41 NH1 ARG A 3 -16.771 8.510 -4.909 1.00 0.00 N ATOM 42 NH2 ARG A 3 -16.543 10.684 -4.291 1.00 0.00 N ATOM 0 H ARG A 3 -13.795 3.546 -5.043 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.029 5.471 -3.688 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -14.038 6.714 -4.978 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -15.028 6.051 -3.693 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -14.015 7.362 -2.034 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -12.474 7.421 -2.865 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -13.286 9.632 -3.216 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -13.801 8.844 -4.694 1.00 0.00 H new ATOM 0 HE ARG A 3 -15.649 8.954 -2.267 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -16.517 7.529 -4.792 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -17.451 8.780 -5.620 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.112 11.391 -3.695 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -17.222 10.960 -5.000 1.00 0.00 H new ATOM 56 N GLU A 4 -12.555 4.246 -1.629 1.00 0.00 N ATOM 57 CA GLU A 4 -12.778 3.433 -0.379 1.00 0.00 C ATOM 58 C GLU A 4 -13.113 1.968 -0.708 1.00 0.00 C ATOM 59 O GLU A 4 -14.052 1.390 -0.187 1.00 0.00 O ATOM 60 CB GLU A 4 -13.918 4.125 0.375 1.00 0.00 C ATOM 61 CG GLU A 4 -13.330 5.177 1.320 1.00 0.00 C ATOM 62 CD GLU A 4 -14.428 6.146 1.764 1.00 0.00 C ATOM 63 OE1 GLU A 4 -14.769 7.025 0.986 1.00 0.00 O ATOM 64 OE2 GLU A 4 -14.907 5.995 2.875 1.00 0.00 O ATOM 0 H GLU A 4 -11.675 4.762 -1.635 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.876 3.390 0.231 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.604 4.595 -0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.494 3.392 0.940 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.887 4.691 2.190 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -12.531 5.723 0.819 1.00 0.00 H new ATOM 71 N MET A 5 -12.328 1.375 -1.575 1.00 0.00 N ATOM 72 CA MET A 5 -12.536 -0.057 -1.987 1.00 0.00 C ATOM 73 C MET A 5 -11.361 -0.561 -2.851 1.00 0.00 C ATOM 74 O MET A 5 -10.985 -1.718 -2.766 1.00 0.00 O ATOM 75 CB MET A 5 -13.863 -0.105 -2.769 1.00 0.00 C ATOM 76 CG MET A 5 -13.825 0.791 -4.015 1.00 0.00 C ATOM 77 SD MET A 5 -13.555 -0.236 -5.483 1.00 0.00 S ATOM 78 CE MET A 5 -15.141 0.088 -6.292 1.00 0.00 C ATOM 0 H MET A 5 -11.534 1.830 -2.026 1.00 0.00 H new ATOM 0 HA MET A 5 -12.578 -0.710 -1.115 1.00 0.00 H new ATOM 0 HB2 MET A 5 -14.072 -1.132 -3.067 1.00 0.00 H new ATOM 0 HB3 MET A 5 -14.679 0.211 -2.119 1.00 0.00 H new ATOM 0 HG2 MET A 5 -14.761 1.342 -4.110 1.00 0.00 H new ATOM 0 HG3 MET A 5 -13.028 1.529 -3.922 1.00 0.00 H new ATOM 0 HE1 MET A 5 -15.107 -0.278 -7.318 1.00 0.00 H new ATOM 0 HE2 MET A 5 -15.937 -0.423 -5.750 1.00 0.00 H new ATOM 0 HE3 MET A 5 -15.335 1.161 -6.295 1.00 0.00 H new ATOM 88 N ALA A 6 -10.787 0.294 -3.675 1.00 0.00 N ATOM 89 CA ALA A 6 -9.641 -0.111 -4.550 1.00 0.00 C ATOM 90 C ALA A 6 -8.390 -0.416 -3.708 1.00 0.00 C ATOM 91 O ALA A 6 -7.884 -1.523 -3.740 1.00 0.00 O ATOM 92 CB ALA A 6 -9.404 1.092 -5.473 1.00 0.00 C ATOM 0 H ALA A 6 -11.072 1.268 -3.776 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.856 -1.020 -5.113 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.576 0.875 -6.148 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -10.305 1.288 -6.054 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.162 1.969 -4.873 1.00 0.00 H new ATOM 98 N ALA A 7 -7.888 0.547 -2.960 1.00 0.00 N ATOM 99 CA ALA A 7 -6.666 0.300 -2.119 1.00 0.00 C ATOM 100 C ALA A 7 -6.501 1.339 -0.992 1.00 0.00 C ATOM 101 O ALA A 7 -5.389 1.653 -0.596 1.00 0.00 O ATOM 102 CB ALA A 7 -5.498 0.381 -3.104 1.00 0.00 C ATOM 0 H ALA A 7 -8.271 1.490 -2.896 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.728 -0.662 -1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.561 0.212 -2.573 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.620 -0.379 -3.876 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.480 1.368 -3.566 1.00 0.00 H new ATOM 108 N SER A 8 -7.578 1.867 -0.464 1.00 0.00 N ATOM 109 CA SER A 8 -7.461 2.877 0.640 1.00 0.00 C ATOM 110 C SER A 8 -8.324 2.490 1.851 1.00 0.00 C ATOM 111 O SER A 8 -8.875 3.342 2.528 1.00 0.00 O ATOM 112 CB SER A 8 -7.913 4.205 0.024 1.00 0.00 C ATOM 113 OG SER A 8 -9.249 4.078 -0.455 1.00 0.00 O ATOM 0 H SER A 8 -8.532 1.644 -0.747 1.00 0.00 H new ATOM 0 HA SER A 8 -6.442 2.940 1.021 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.856 5.000 0.767 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.248 4.484 -0.793 1.00 0.00 H new ATOM 0 HG SER A 8 -9.538 4.928 -0.847 1.00 0.00 H new ATOM 119 N ALA A 9 -8.431 1.213 2.134 1.00 0.00 N ATOM 120 CA ALA A 9 -9.244 0.761 3.305 1.00 0.00 C ATOM 121 C ALA A 9 -8.338 0.484 4.520 1.00 0.00 C ATOM 122 O ALA A 9 -8.799 -0.033 5.522 1.00 0.00 O ATOM 123 CB ALA A 9 -9.944 -0.519 2.841 1.00 0.00 C ATOM 0 H ALA A 9 -7.989 0.464 1.602 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.961 1.519 3.621 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.561 -0.910 3.650 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.574 -0.297 1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.197 -1.262 2.563 1.00 0.00 H new ATOM 129 N GLY A 10 -7.061 0.811 4.445 1.00 0.00 N ATOM 130 CA GLY A 10 -6.139 0.557 5.592 1.00 0.00 C ATOM 131 C GLY A 10 -5.346 -0.727 5.331 1.00 0.00 C ATOM 132 O GLY A 10 -4.171 -0.800 5.632 1.00 0.00 O ATOM 0 H GLY A 10 -6.624 1.244 3.632 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.458 1.399 5.719 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.708 0.465 6.517 1.00 0.00 H new ATOM 136 N GLY A 11 -5.982 -1.730 4.764 1.00 0.00 N ATOM 137 CA GLY A 11 -5.281 -3.017 4.466 1.00 0.00 C ATOM 138 C GLY A 11 -4.346 -2.807 3.275 1.00 0.00 C ATOM 139 O GLY A 11 -3.177 -3.137 3.339 1.00 0.00 O ATOM 0 H GLY A 11 -6.965 -1.708 4.494 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.714 -3.348 5.336 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.007 -3.799 4.242 1.00 0.00 H new ATOM 143 N ALA A 12 -4.855 -2.250 2.195 1.00 0.00 N ATOM 144 CA ALA A 12 -3.999 -2.001 0.989 1.00 0.00 C ATOM 145 C ALA A 12 -2.878 -1.009 1.338 1.00 0.00 C ATOM 146 O ALA A 12 -1.748 -1.185 0.926 1.00 0.00 O ATOM 147 CB ALA A 12 -4.934 -1.416 -0.071 1.00 0.00 C ATOM 0 H ALA A 12 -5.828 -1.958 2.099 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.520 -2.913 0.631 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.370 -1.211 -0.981 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.728 -2.130 -0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.372 -0.490 0.301 1.00 0.00 H new ATOM 153 N VAL A 13 -3.186 0.019 2.105 1.00 0.00 N ATOM 154 CA VAL A 13 -2.139 1.023 2.499 1.00 0.00 C ATOM 155 C VAL A 13 -1.038 0.310 3.304 1.00 0.00 C ATOM 156 O VAL A 13 0.136 0.593 3.137 1.00 0.00 O ATOM 157 CB VAL A 13 -2.860 2.080 3.355 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.855 3.112 3.880 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.910 2.811 2.510 1.00 0.00 C ATOM 0 H VAL A 13 -4.119 0.204 2.474 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.665 1.492 1.637 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.340 1.573 4.192 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.377 3.854 4.484 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.104 2.611 4.491 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.368 3.606 3.039 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.415 3.557 3.123 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.422 3.303 1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.640 2.093 2.136 1.00 0.00 H new ATOM 169 N PHE A 14 -1.415 -0.615 4.161 1.00 0.00 N ATOM 170 CA PHE A 14 -0.410 -1.368 4.979 1.00 0.00 C ATOM 171 C PHE A 14 0.478 -2.226 4.060 1.00 0.00 C ATOM 172 O PHE A 14 1.673 -2.314 4.268 1.00 0.00 O ATOM 173 CB PHE A 14 -1.234 -2.251 5.926 1.00 0.00 C ATOM 174 CG PHE A 14 -0.359 -2.774 7.044 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.181 -2.017 8.208 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.272 -4.017 6.916 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.628 -2.503 9.243 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.080 -4.503 7.950 1.00 0.00 C ATOM 179 CZ PHE A 14 1.259 -3.746 9.114 1.00 0.00 C ATOM 0 H PHE A 14 -2.385 -0.881 4.328 1.00 0.00 H new ATOM 0 HA PHE A 14 0.254 -0.704 5.533 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.063 -1.678 6.341 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.668 -3.084 5.373 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.668 -1.058 8.308 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.135 -4.602 6.018 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.765 -1.919 10.141 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.566 -5.462 7.850 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.883 -4.121 9.912 1.00 0.00 H new ATOM 189 N VAL A 15 -0.100 -2.846 3.049 1.00 0.00 N ATOM 190 CA VAL A 15 0.701 -3.696 2.102 1.00 0.00 C ATOM 191 C VAL A 15 1.783 -2.830 1.431 1.00 0.00 C ATOM 192 O VAL A 15 2.928 -3.233 1.326 1.00 0.00 O ATOM 193 CB VAL A 15 -0.303 -4.237 1.068 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.426 -5.057 -0.003 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.336 -5.136 1.759 1.00 0.00 C ATOM 0 H VAL A 15 -1.097 -2.798 2.840 1.00 0.00 H new ATOM 0 HA VAL A 15 1.211 -4.517 2.607 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.804 -3.389 0.601 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.296 -5.433 -0.727 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.155 -4.426 -0.511 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.939 -5.896 0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.042 -5.514 1.020 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.828 -5.974 2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.873 -4.560 2.512 1.00 0.00 H new ATOM 205 N GLY A 16 1.421 -1.641 0.993 1.00 0.00 N ATOM 206 CA GLY A 16 2.412 -0.730 0.341 1.00 0.00 C ATOM 207 C GLY A 16 3.491 -0.336 1.356 1.00 0.00 C ATOM 208 O GLY A 16 4.653 -0.225 1.011 1.00 0.00 O ATOM 0 H GLY A 16 0.475 -1.265 1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.868 -1.225 -0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.910 0.161 -0.036 1.00 0.00 H new ATOM 212 N LEU A 17 3.113 -0.132 2.603 1.00 0.00 N ATOM 213 CA LEU A 17 4.112 0.247 3.655 1.00 0.00 C ATOM 214 C LEU A 17 5.080 -0.917 3.918 1.00 0.00 C ATOM 215 O LEU A 17 6.263 -0.700 4.106 1.00 0.00 O ATOM 216 CB LEU A 17 3.302 0.577 4.913 1.00 0.00 C ATOM 217 CG LEU A 17 4.106 1.533 5.800 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.906 2.974 5.320 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.631 1.409 7.249 1.00 0.00 C ATOM 0 H LEU A 17 2.152 -0.213 2.934 1.00 0.00 H new ATOM 0 HA LEU A 17 4.717 1.098 3.344 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.351 1.032 4.637 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.071 -0.337 5.460 1.00 0.00 H new ATOM 0 HG LEU A 17 5.163 1.275 5.740 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.479 3.651 5.953 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.248 3.065 4.289 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.849 3.233 5.376 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.204 2.090 7.879 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.573 1.664 7.308 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.778 0.385 7.594 1.00 0.00 H new ATOM 231 N VAL A 18 4.593 -2.142 3.926 1.00 0.00 N ATOM 232 CA VAL A 18 5.491 -3.323 4.167 1.00 0.00 C ATOM 233 C VAL A 18 6.561 -3.369 3.061 1.00 0.00 C ATOM 234 O VAL A 18 7.718 -3.642 3.323 1.00 0.00 O ATOM 235 CB VAL A 18 4.573 -4.560 4.131 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.403 -5.846 4.027 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.740 -4.617 5.417 1.00 0.00 C ATOM 0 H VAL A 18 3.611 -2.373 3.776 1.00 0.00 H new ATOM 0 HA VAL A 18 6.017 -3.273 5.120 1.00 0.00 H new ATOM 0 HB VAL A 18 3.922 -4.480 3.260 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.737 -6.708 4.003 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.998 -5.822 3.114 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.065 -5.923 4.890 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.091 -5.492 5.391 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.405 -4.683 6.278 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.132 -3.716 5.497 1.00 0.00 H new ATOM 247 N LEU A 19 6.171 -3.086 1.835 1.00 0.00 N ATOM 248 CA LEU A 19 7.142 -3.089 0.692 1.00 0.00 C ATOM 249 C LEU A 19 8.157 -1.948 0.871 1.00 0.00 C ATOM 250 O LEU A 19 9.329 -2.112 0.588 1.00 0.00 O ATOM 251 CB LEU A 19 6.301 -2.864 -0.573 1.00 0.00 C ATOM 252 CG LEU A 19 6.119 -4.189 -1.322 1.00 0.00 C ATOM 253 CD1 LEU A 19 4.895 -4.928 -0.777 1.00 0.00 C ATOM 254 CD2 LEU A 19 5.917 -3.907 -2.815 1.00 0.00 C ATOM 0 H LEU A 19 5.212 -2.851 1.578 1.00 0.00 H new ATOM 0 HA LEU A 19 7.702 -4.022 0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.328 -2.451 -0.305 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.789 -2.135 -1.220 1.00 0.00 H new ATOM 0 HG LEU A 19 7.006 -4.806 -1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.770 -5.869 -1.313 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.035 -5.131 0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.007 -4.311 -0.914 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.787 -4.848 -3.349 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.031 -3.287 -2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.789 -3.384 -3.208 1.00 0.00 H new ATOM 266 N LEU A 20 7.708 -0.804 1.345 1.00 0.00 N ATOM 267 CA LEU A 20 8.631 0.360 1.558 1.00 0.00 C ATOM 268 C LEU A 20 9.534 0.103 2.775 1.00 0.00 C ATOM 269 O LEU A 20 10.704 0.442 2.758 1.00 0.00 O ATOM 270 CB LEU A 20 7.724 1.573 1.800 1.00 0.00 C ATOM 271 CG LEU A 20 8.375 2.832 1.218 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.066 2.934 -0.277 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.825 4.069 1.934 1.00 0.00 C ATOM 0 H LEU A 20 6.735 -0.628 1.594 1.00 0.00 H new ATOM 0 HA LEU A 20 9.287 0.521 0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.751 1.409 1.338 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.552 1.702 2.868 1.00 0.00 H new ATOM 0 HG LEU A 20 9.454 2.774 1.360 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.532 3.831 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.459 2.056 -0.790 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.987 2.987 -0.423 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.288 4.965 1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.745 4.121 1.794 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.050 4.003 2.999 1.00 0.00 H new ATOM 285 N THR A 21 9.001 -0.495 3.822 1.00 0.00 N ATOM 286 CA THR A 21 9.826 -0.785 5.043 1.00 0.00 C ATOM 287 C THR A 21 10.925 -1.816 4.717 1.00 0.00 C ATOM 288 O THR A 21 11.946 -1.856 5.377 1.00 0.00 O ATOM 289 CB THR A 21 8.843 -1.339 6.092 1.00 0.00 C ATOM 290 OG1 THR A 21 7.930 -0.317 6.472 1.00 0.00 O ATOM 291 CG2 THR A 21 9.596 -1.814 7.338 1.00 0.00 C ATOM 0 H THR A 21 8.028 -0.794 3.881 1.00 0.00 H new ATOM 0 HA THR A 21 10.333 0.107 5.410 1.00 0.00 H new ATOM 0 HB THR A 21 8.308 -2.181 5.653 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.217 -0.250 5.803 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.885 -2.202 8.067 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.297 -2.601 7.061 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.143 -0.978 7.774 1.00 0.00 H new ATOM 299 N LEU A 22 10.725 -2.643 3.709 1.00 0.00 N ATOM 300 CA LEU A 22 11.750 -3.671 3.333 1.00 0.00 C ATOM 301 C LEU A 22 13.048 -2.990 2.864 1.00 0.00 C ATOM 302 O LEU A 22 14.101 -3.227 3.429 1.00 0.00 O ATOM 303 CB LEU A 22 11.098 -4.484 2.199 1.00 0.00 C ATOM 304 CG LEU A 22 11.734 -5.876 2.056 1.00 0.00 C ATOM 305 CD1 LEU A 22 13.144 -5.757 1.473 1.00 0.00 C ATOM 306 CD2 LEU A 22 11.801 -6.579 3.418 1.00 0.00 C ATOM 0 H LEU A 22 9.887 -2.646 3.128 1.00 0.00 H new ATOM 0 HA LEU A 22 12.030 -4.308 4.172 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.031 -4.590 2.395 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.197 -3.941 1.259 1.00 0.00 H new ATOM 0 HG LEU A 22 11.114 -6.467 1.381 1.00 0.00 H new ATOM 0 HD11 LEU A 22 13.583 -6.750 1.377 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.093 -5.286 0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.761 -5.150 2.135 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.254 -7.563 3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.403 -5.984 4.105 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.794 -6.690 3.820 1.00 0.00 H new ATOM 318 N SER A 23 12.967 -2.153 1.847 1.00 0.00 N ATOM 319 CA SER A 23 14.160 -1.420 1.296 1.00 0.00 C ATOM 320 C SER A 23 15.173 -2.368 0.619 1.00 0.00 C ATOM 321 O SER A 23 15.301 -3.521 0.990 1.00 0.00 O ATOM 322 CB SER A 23 14.808 -0.678 2.474 1.00 0.00 C ATOM 323 OG SER A 23 14.918 0.702 2.148 1.00 0.00 O ATOM 0 H SER A 23 12.094 -1.943 1.363 1.00 0.00 H new ATOM 0 HA SER A 23 13.840 -0.727 0.517 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.208 -0.805 3.375 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.793 -1.095 2.685 1.00 0.00 H new ATOM 0 HG SER A 23 15.329 1.183 2.896 1.00 0.00 H new ATOM 329 N PRO A 24 15.874 -1.838 -0.365 1.00 0.00 N ATOM 330 CA PRO A 24 16.892 -2.636 -1.109 1.00 0.00 C ATOM 331 C PRO A 24 18.134 -2.879 -0.235 1.00 0.00 C ATOM 332 O PRO A 24 18.394 -2.140 0.699 1.00 0.00 O ATOM 333 CB PRO A 24 17.234 -1.755 -2.309 1.00 0.00 C ATOM 334 CG PRO A 24 16.918 -0.365 -1.869 1.00 0.00 C ATOM 335 CD PRO A 24 15.789 -0.463 -0.883 1.00 0.00 C ATOM 0 HA PRO A 24 16.531 -3.622 -1.400 1.00 0.00 H new ATOM 0 HB2 PRO A 24 18.284 -1.853 -2.584 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.648 -2.035 -3.184 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.790 0.102 -1.412 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.634 0.254 -2.720 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.895 0.270 -0.083 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.827 -0.277 -1.361 1.00 0.00 H new ATOM 343 N HIS A 25 18.891 -3.910 -0.543 1.00 0.00 N ATOM 344 CA HIS A 25 20.131 -4.252 0.236 1.00 0.00 C ATOM 345 C HIS A 25 19.815 -4.419 1.736 1.00 0.00 C ATOM 346 O HIS A 25 20.462 -3.833 2.588 1.00 0.00 O ATOM 347 CB HIS A 25 21.111 -3.093 -0.013 1.00 0.00 C ATOM 348 CG HIS A 25 22.525 -3.608 0.031 1.00 0.00 C ATOM 349 ND1 HIS A 25 23.079 -4.150 1.179 1.00 0.00 N ATOM 350 CD2 HIS A 25 23.507 -3.673 -0.926 1.00 0.00 C ATOM 351 CE1 HIS A 25 24.340 -4.514 0.888 1.00 0.00 C ATOM 352 NE2 HIS A 25 24.653 -4.246 -0.382 1.00 0.00 N ATOM 0 H HIS A 25 18.697 -4.543 -1.319 1.00 0.00 H new ATOM 0 HA HIS A 25 20.558 -5.203 -0.083 1.00 0.00 H new ATOM 0 HB2 HIS A 25 20.910 -2.635 -0.982 1.00 0.00 H new ATOM 0 HB3 HIS A 25 20.972 -2.318 0.741 1.00 0.00 H new ATOM 0 HD1 HIS A 25 22.615 -4.254 2.081 1.00 0.00 H new ATOM 0 HD2 HIS A 25 23.406 -3.332 -1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 25 25.018 -4.968 1.596 1.00 0.00 H new ATOM 360 N TYR A 26 18.820 -5.218 2.054 1.00 0.00 N ATOM 361 CA TYR A 26 18.442 -5.441 3.489 1.00 0.00 C ATOM 362 C TYR A 26 18.899 -6.825 3.999 1.00 0.00 C ATOM 363 O TYR A 26 18.979 -7.036 5.197 1.00 0.00 O ATOM 364 CB TYR A 26 16.910 -5.256 3.545 1.00 0.00 C ATOM 365 CG TYR A 26 16.151 -6.551 3.314 1.00 0.00 C ATOM 366 CD1 TYR A 26 16.097 -7.128 2.038 1.00 0.00 C ATOM 367 CD2 TYR A 26 15.494 -7.170 4.386 1.00 0.00 C ATOM 368 CE1 TYR A 26 15.387 -8.318 1.836 1.00 0.00 C ATOM 369 CE2 TYR A 26 14.786 -8.362 4.183 1.00 0.00 C ATOM 370 CZ TYR A 26 14.732 -8.935 2.907 1.00 0.00 C ATOM 371 OH TYR A 26 14.031 -10.108 2.707 1.00 0.00 O ATOM 0 H TYR A 26 18.251 -5.727 1.377 1.00 0.00 H new ATOM 0 HA TYR A 26 18.942 -4.735 4.152 1.00 0.00 H new ATOM 0 HB2 TYR A 26 16.634 -4.847 4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 26 16.609 -4.525 2.794 1.00 0.00 H new ATOM 0 HD1 TYR A 26 16.603 -6.655 1.210 1.00 0.00 H new ATOM 0 HD2 TYR A 26 15.533 -6.727 5.370 1.00 0.00 H new ATOM 0 HE1 TYR A 26 15.345 -8.760 0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.282 -8.839 5.011 1.00 0.00 H new ATOM 0 HH TYR A 26 13.638 -10.403 3.555 1.00 0.00 H new ATOM 381 N LYS A 27 19.197 -7.759 3.117 1.00 0.00 N ATOM 382 CA LYS A 27 19.648 -9.116 3.561 1.00 0.00 C ATOM 383 C LYS A 27 20.587 -9.741 2.516 1.00 0.00 C ATOM 384 O LYS A 27 20.208 -9.822 1.355 1.00 0.00 O ATOM 385 CB LYS A 27 18.361 -9.937 3.724 1.00 0.00 C ATOM 386 CG LYS A 27 18.513 -10.945 4.873 1.00 0.00 C ATOM 387 CD LYS A 27 18.670 -10.221 6.217 1.00 0.00 C ATOM 388 CE LYS A 27 17.349 -9.553 6.621 1.00 0.00 C ATOM 389 NZ LYS A 27 17.698 -8.605 7.720 1.00 0.00 N ATOM 390 OXT LYS A 27 21.678 -10.132 2.896 1.00 0.00 O ATOM 0 H LYS A 27 19.145 -7.634 2.106 1.00 0.00 H new ATOM 0 HA LYS A 27 20.214 -9.079 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 27 17.520 -9.272 3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 27 18.138 -10.464 2.796 1.00 0.00 H new ATOM 0 HG2 LYS A 27 17.641 -11.599 4.907 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.381 -11.580 4.693 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.977 -10.930 6.986 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.457 -9.471 6.144 1.00 0.00 H new ATOM 0 HE2 LYS A 27 16.902 -9.027 5.777 1.00 0.00 H new ATOM 0 HE3 LYS A 27 16.623 -10.293 6.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.831 -8.308 8.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.334 -9.075 8.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.173 -7.770 7.321 1.00 0.00 H new TER 404 LYS A 27