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 Set 1.1: A 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 25 HIS : no HD1:sc=-0.000187 X(o=-0.00019,f=-0.0047) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -163:sc=-0.000296 (180deg=-0.143) USER MOD Single : A 8 SER OG : rot 67:sc= 0.191 USER MOD Single : A 21 THR OG1 : rot 84:sc= 0.0688 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 -15.380 -4.374 -8.723 1.00 0.00 N ATOM 2 CA MET A 1 -15.427 -4.070 -7.259 1.00 0.00 C ATOM 3 C MET A 1 -16.583 -4.846 -6.615 1.00 0.00 C ATOM 4 O MET A 1 -17.740 -4.520 -6.811 1.00 0.00 O ATOM 5 CB MET A 1 -15.644 -2.552 -7.154 1.00 0.00 C ATOM 6 CG MET A 1 -14.993 -2.018 -5.873 1.00 0.00 C ATOM 7 SD MET A 1 -15.993 -0.664 -5.208 1.00 0.00 S ATOM 8 CE MET A 1 -17.195 -1.674 -4.308 1.00 0.00 C ATOM 0 H1 MET A 1 -14.597 -3.849 -9.162 1.00 0.00 H new ATOM 0 H2 MET A 1 -15.233 -5.394 -8.861 1.00 0.00 H new ATOM 0 H3 MET A 1 -16.278 -4.091 -9.165 1.00 0.00 H new ATOM 0 HA MET A 1 -14.515 -4.364 -6.741 1.00 0.00 H new ATOM 0 HB2 MET A 1 -15.216 -2.054 -8.024 1.00 0.00 H new ATOM 0 HB3 MET A 1 -16.711 -2.328 -7.151 1.00 0.00 H new ATOM 0 HG2 MET A 1 -14.907 -2.816 -5.136 1.00 0.00 H new ATOM 0 HG3 MET A 1 -13.982 -1.668 -6.084 1.00 0.00 H new ATOM 0 HE1 MET A 1 -17.918 -1.025 -3.814 1.00 0.00 H new ATOM 0 HE2 MET A 1 -17.714 -2.331 -5.006 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.678 -2.275 -3.560 1.00 0.00 H new ATOM 20 N ASP A 2 -16.270 -5.876 -5.859 1.00 0.00 N ATOM 21 CA ASP A 2 -17.339 -6.698 -5.201 1.00 0.00 C ATOM 22 C ASP A 2 -17.010 -6.974 -3.719 1.00 0.00 C ATOM 23 O ASP A 2 -17.431 -7.975 -3.166 1.00 0.00 O ATOM 24 CB ASP A 2 -17.377 -8.001 -6.011 1.00 0.00 C ATOM 25 CG ASP A 2 -17.944 -7.739 -7.411 1.00 0.00 C ATOM 26 OD1 ASP A 2 -19.153 -7.796 -7.560 1.00 0.00 O ATOM 27 OD2 ASP A 2 -17.158 -7.480 -8.311 1.00 0.00 O ATOM 0 H ASP A 2 -15.316 -6.183 -5.669 1.00 0.00 H new ATOM 0 HA ASP A 2 -18.301 -6.185 -5.195 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -16.373 -8.418 -6.090 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -17.990 -8.740 -5.495 1.00 0.00 H new ATOM 32 N ARG A 3 -16.271 -6.088 -3.079 1.00 0.00 N ATOM 33 CA ARG A 3 -15.894 -6.246 -1.630 1.00 0.00 C ATOM 34 C ARG A 3 -15.247 -7.616 -1.339 1.00 0.00 C ATOM 35 O ARG A 3 -15.708 -8.362 -0.491 1.00 0.00 O ATOM 36 CB ARG A 3 -17.202 -6.055 -0.845 1.00 0.00 C ATOM 37 CG ARG A 3 -17.086 -4.834 0.073 1.00 0.00 C ATOM 38 CD ARG A 3 -17.493 -3.565 -0.688 1.00 0.00 C ATOM 39 NE ARG A 3 -16.239 -2.769 -0.835 1.00 0.00 N ATOM 40 CZ ARG A 3 -15.927 -1.862 0.055 1.00 0.00 C ATOM 41 NH1 ARG A 3 -16.598 -0.738 0.104 1.00 0.00 N ATOM 42 NH2 ARG A 3 -14.945 -2.084 0.894 1.00 0.00 N ATOM 0 H ARG A 3 -15.905 -5.241 -3.513 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.139 -5.516 -1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -18.035 -5.924 -1.536 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -17.415 -6.946 -0.254 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -17.724 -4.964 0.947 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -16.063 -4.738 0.436 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -17.918 -3.810 -1.661 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -18.251 -3.005 -0.141 1.00 0.00 H new ATOM 0 HE ARG A 3 -15.623 -2.933 -1.632 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -17.362 -0.571 -0.551 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -16.356 -0.030 0.797 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.427 -2.962 0.852 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.699 -1.379 1.589 1.00 0.00 H new ATOM 56 N GLU A 4 -14.180 -7.945 -2.029 1.00 0.00 N ATOM 57 CA GLU A 4 -13.498 -9.261 -1.787 1.00 0.00 C ATOM 58 C GLU A 4 -11.967 -9.105 -1.772 1.00 0.00 C ATOM 59 O GLU A 4 -11.308 -9.635 -0.897 1.00 0.00 O ATOM 60 CB GLU A 4 -13.966 -10.225 -2.893 1.00 0.00 C ATOM 61 CG GLU A 4 -13.856 -9.601 -4.293 1.00 0.00 C ATOM 62 CD GLU A 4 -14.301 -10.627 -5.338 1.00 0.00 C ATOM 63 OE1 GLU A 4 -13.475 -11.431 -5.737 1.00 0.00 O ATOM 64 OE2 GLU A 4 -15.459 -10.592 -5.722 1.00 0.00 O ATOM 0 H GLU A 4 -13.751 -7.362 -2.748 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.765 -9.657 -0.807 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.368 -11.136 -2.855 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -15.000 -10.514 -2.706 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.477 -8.708 -4.356 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -12.829 -9.290 -4.486 1.00 0.00 H new ATOM 71 N MET A 5 -11.398 -8.389 -2.716 1.00 0.00 N ATOM 72 CA MET A 5 -9.907 -8.206 -2.742 1.00 0.00 C ATOM 73 C MET A 5 -9.477 -6.834 -2.180 1.00 0.00 C ATOM 74 O MET A 5 -8.300 -6.615 -1.948 1.00 0.00 O ATOM 75 CB MET A 5 -9.500 -8.358 -4.217 1.00 0.00 C ATOM 76 CG MET A 5 -9.972 -7.161 -5.056 1.00 0.00 C ATOM 77 SD MET A 5 -11.087 -7.730 -6.364 1.00 0.00 S ATOM 78 CE MET A 5 -9.850 -8.574 -7.380 1.00 0.00 C ATOM 0 H MET A 5 -11.902 -7.923 -3.471 1.00 0.00 H new ATOM 0 HA MET A 5 -9.413 -8.941 -2.106 1.00 0.00 H new ATOM 0 HB2 MET A 5 -8.416 -8.450 -4.289 1.00 0.00 H new ATOM 0 HB3 MET A 5 -9.925 -9.277 -4.620 1.00 0.00 H new ATOM 0 HG2 MET A 5 -10.482 -6.438 -4.420 1.00 0.00 H new ATOM 0 HG3 MET A 5 -9.114 -6.651 -5.494 1.00 0.00 H new ATOM 0 HE1 MET A 5 -10.252 -8.740 -8.379 1.00 0.00 H new ATOM 0 HE2 MET A 5 -8.953 -7.958 -7.447 1.00 0.00 H new ATOM 0 HE3 MET A 5 -9.599 -9.533 -6.926 1.00 0.00 H new ATOM 88 N ALA A 6 -10.397 -5.915 -1.959 1.00 0.00 N ATOM 89 CA ALA A 6 -10.019 -4.566 -1.415 1.00 0.00 C ATOM 90 C ALA A 6 -9.514 -4.654 0.036 1.00 0.00 C ATOM 91 O ALA A 6 -8.721 -3.827 0.457 1.00 0.00 O ATOM 92 CB ALA A 6 -11.294 -3.723 -1.483 1.00 0.00 C ATOM 0 H ALA A 6 -11.394 -6.043 -2.133 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.204 -4.131 -1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.090 -2.723 -1.100 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -11.630 -3.654 -2.518 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.072 -4.191 -0.880 1.00 0.00 H new ATOM 98 N ALA A 7 -9.956 -5.631 0.801 1.00 0.00 N ATOM 99 CA ALA A 7 -9.494 -5.756 2.222 1.00 0.00 C ATOM 100 C ALA A 7 -7.980 -6.007 2.284 1.00 0.00 C ATOM 101 O ALA A 7 -7.254 -5.202 2.832 1.00 0.00 O ATOM 102 CB ALA A 7 -10.272 -6.934 2.819 1.00 0.00 C ATOM 0 H ALA A 7 -10.617 -6.347 0.500 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.678 -4.839 2.782 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.977 -7.075 3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.341 -6.726 2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.052 -7.839 2.253 1.00 0.00 H new ATOM 108 N SER A 8 -7.503 -7.107 1.732 1.00 0.00 N ATOM 109 CA SER A 8 -6.032 -7.424 1.754 1.00 0.00 C ATOM 110 C SER A 8 -5.485 -7.388 3.197 1.00 0.00 C ATOM 111 O SER A 8 -6.242 -7.404 4.155 1.00 0.00 O ATOM 112 CB SER A 8 -5.371 -6.350 0.876 1.00 0.00 C ATOM 113 OG SER A 8 -5.576 -6.672 -0.493 1.00 0.00 O ATOM 0 H SER A 8 -8.079 -7.806 1.262 1.00 0.00 H new ATOM 0 HA SER A 8 -5.825 -8.426 1.379 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.794 -5.371 1.099 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.304 -6.293 1.092 1.00 0.00 H new ATOM 0 HG SER A 8 -6.529 -6.595 -0.708 1.00 0.00 H new ATOM 119 N ALA A 9 -4.184 -7.337 3.366 1.00 0.00 N ATOM 120 CA ALA A 9 -3.606 -7.294 4.745 1.00 0.00 C ATOM 121 C ALA A 9 -3.443 -5.831 5.181 1.00 0.00 C ATOM 122 O ALA A 9 -2.410 -5.225 4.959 1.00 0.00 O ATOM 123 CB ALA A 9 -2.250 -8.003 4.648 1.00 0.00 C ATOM 0 H ALA A 9 -3.500 -7.323 2.609 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.243 -7.781 5.484 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.771 -8.007 5.627 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.399 -9.029 4.313 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.615 -7.477 3.935 1.00 0.00 H new ATOM 129 N GLY A 10 -4.460 -5.264 5.795 1.00 0.00 N ATOM 130 CA GLY A 10 -4.382 -3.838 6.255 1.00 0.00 C ATOM 131 C GLY A 10 -5.226 -2.900 5.379 1.00 0.00 C ATOM 132 O GLY A 10 -5.438 -1.760 5.750 1.00 0.00 O ATOM 0 H GLY A 10 -5.344 -5.731 5.997 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.723 -3.772 7.288 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.343 -3.509 6.240 1.00 0.00 H new ATOM 136 N GLY A 11 -5.708 -3.344 4.241 1.00 0.00 N ATOM 137 CA GLY A 11 -6.533 -2.450 3.372 1.00 0.00 C ATOM 138 C GLY A 11 -5.698 -1.884 2.220 1.00 0.00 C ATOM 139 O GLY A 11 -5.917 -0.757 1.812 1.00 0.00 O ATOM 0 H GLY A 11 -5.565 -4.287 3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.381 -3.006 2.973 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.940 -1.633 3.967 1.00 0.00 H new ATOM 143 N ALA A 12 -4.748 -2.649 1.704 1.00 0.00 N ATOM 144 CA ALA A 12 -3.850 -2.213 0.576 1.00 0.00 C ATOM 145 C ALA A 12 -2.806 -1.194 1.068 1.00 0.00 C ATOM 146 O ALA A 12 -1.633 -1.320 0.767 1.00 0.00 O ATOM 147 CB ALA A 12 -4.745 -1.613 -0.518 1.00 0.00 C ATOM 0 H ALA A 12 -4.555 -3.594 2.036 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.293 -3.062 0.180 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.127 -1.285 -1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.453 -2.367 -0.863 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.291 -0.761 -0.114 1.00 0.00 H new ATOM 153 N VAL A 13 -3.225 -0.204 1.824 1.00 0.00 N ATOM 154 CA VAL A 13 -2.287 0.840 2.368 1.00 0.00 C ATOM 155 C VAL A 13 -1.178 0.160 3.184 1.00 0.00 C ATOM 156 O VAL A 13 -0.005 0.437 3.012 1.00 0.00 O ATOM 157 CB VAL A 13 -3.148 1.728 3.286 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.292 2.845 3.894 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.294 2.365 2.492 1.00 0.00 C ATOM 0 H VAL A 13 -4.200 -0.071 2.094 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.812 1.419 1.576 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.556 1.101 4.078 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.911 3.466 4.541 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.483 2.406 4.478 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.873 3.457 3.096 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.893 2.989 3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.884 2.978 1.689 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.921 1.582 2.066 1.00 0.00 H new ATOM 169 N PHE A 14 -1.570 -0.729 4.067 1.00 0.00 N ATOM 170 CA PHE A 14 -0.590 -1.467 4.926 1.00 0.00 C ATOM 171 C PHE A 14 0.385 -2.287 4.063 1.00 0.00 C ATOM 172 O PHE A 14 1.562 -2.355 4.361 1.00 0.00 O ATOM 173 CB PHE A 14 -1.466 -2.380 5.788 1.00 0.00 C ATOM 174 CG PHE A 14 -0.640 -3.044 6.868 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.019 -4.252 6.603 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.535 -2.454 8.132 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.782 -4.867 7.602 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.228 -3.071 9.132 1.00 0.00 C ATOM 179 CZ PHE A 14 0.886 -4.277 8.867 1.00 0.00 C ATOM 0 H PHE A 14 -2.546 -0.978 4.231 1.00 0.00 H new ATOM 0 HA PHE A 14 0.031 -0.800 5.524 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.269 -1.800 6.242 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.935 -3.139 5.163 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.062 -4.708 5.628 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.042 -1.523 8.337 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.291 -5.797 7.397 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.308 -2.615 10.108 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.474 -4.752 9.638 1.00 0.00 H new ATOM 189 N VAL A 15 -0.096 -2.899 3.001 1.00 0.00 N ATOM 190 CA VAL A 15 0.796 -3.713 2.108 1.00 0.00 C ATOM 191 C VAL A 15 1.865 -2.802 1.480 1.00 0.00 C ATOM 192 O VAL A 15 3.030 -3.152 1.440 1.00 0.00 O ATOM 193 CB VAL A 15 -0.125 -4.322 1.035 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.703 -5.087 -0.006 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.108 -5.298 1.690 1.00 0.00 C ATOM 0 H VAL A 15 -1.074 -2.869 2.714 1.00 0.00 H new ATOM 0 HA VAL A 15 1.324 -4.497 2.650 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.668 -3.512 0.547 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.039 -5.512 -0.758 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.405 -4.405 -0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.255 -5.888 0.485 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.758 -5.727 0.927 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.554 -6.096 2.184 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.713 -4.767 2.425 1.00 0.00 H new ATOM 205 N GLY A 16 1.473 -1.639 1.003 1.00 0.00 N ATOM 206 CA GLY A 16 2.450 -0.688 0.383 1.00 0.00 C ATOM 207 C GLY A 16 3.473 -0.232 1.434 1.00 0.00 C ATOM 208 O GLY A 16 4.645 -0.092 1.135 1.00 0.00 O ATOM 0 H GLY A 16 0.508 -1.308 1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.962 -1.170 -0.450 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.923 0.175 -0.023 1.00 0.00 H new ATOM 212 N LEU A 17 3.033 -0.005 2.656 1.00 0.00 N ATOM 213 CA LEU A 17 3.964 0.438 3.747 1.00 0.00 C ATOM 214 C LEU A 17 4.992 -0.666 4.042 1.00 0.00 C ATOM 215 O LEU A 17 6.170 -0.391 4.186 1.00 0.00 O ATOM 216 CB LEU A 17 3.074 0.701 4.969 1.00 0.00 C ATOM 217 CG LEU A 17 3.846 1.522 6.010 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.957 2.642 6.556 1.00 0.00 C ATOM 219 CD2 LEU A 17 4.277 0.612 7.164 1.00 0.00 C ATOM 0 H LEU A 17 2.060 -0.109 2.944 1.00 0.00 H new ATOM 0 HA LEU A 17 4.527 1.330 3.470 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.174 1.236 4.666 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.751 -0.244 5.405 1.00 0.00 H new ATOM 0 HG LEU A 17 4.726 1.958 5.537 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.512 3.220 7.294 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.652 3.295 5.739 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.073 2.209 7.024 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.825 1.196 7.903 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.395 0.173 7.630 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.918 -0.182 6.781 1.00 0.00 H new ATOM 231 N VAL A 18 4.555 -1.907 4.121 1.00 0.00 N ATOM 232 CA VAL A 18 5.506 -3.038 4.393 1.00 0.00 C ATOM 233 C VAL A 18 6.525 -3.119 3.243 1.00 0.00 C ATOM 234 O VAL A 18 7.693 -3.372 3.464 1.00 0.00 O ATOM 235 CB VAL A 18 4.641 -4.308 4.480 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.529 -5.559 4.505 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.806 -4.271 5.764 1.00 0.00 C ATOM 0 H VAL A 18 3.580 -2.184 4.009 1.00 0.00 H new ATOM 0 HA VAL A 18 6.070 -2.906 5.316 1.00 0.00 H new ATOM 0 HB VAL A 18 3.989 -4.345 3.607 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.902 -6.449 4.567 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.127 -5.599 3.595 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.189 -5.519 5.371 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.193 -5.170 5.826 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.469 -4.224 6.628 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.161 -3.393 5.753 1.00 0.00 H new ATOM 247 N LEU A 19 6.080 -2.889 2.024 1.00 0.00 N ATOM 248 CA LEU A 19 7.001 -2.928 0.841 1.00 0.00 C ATOM 249 C LEU A 19 8.068 -1.833 0.991 1.00 0.00 C ATOM 250 O LEU A 19 9.229 -2.045 0.697 1.00 0.00 O ATOM 251 CB LEU A 19 6.120 -2.642 -0.381 1.00 0.00 C ATOM 252 CG LEU A 19 5.561 -3.951 -0.947 1.00 0.00 C ATOM 253 CD1 LEU A 19 4.332 -3.655 -1.811 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.630 -4.636 -1.802 1.00 0.00 C ATOM 0 H LEU A 19 5.108 -2.674 1.800 1.00 0.00 H new ATOM 0 HA LEU A 19 7.513 -3.886 0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.301 -1.979 -0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.701 -2.126 -1.145 1.00 0.00 H new ATOM 0 HG LEU A 19 5.276 -4.607 -0.124 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.936 -4.588 -2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.569 -3.169 -1.204 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.615 -2.997 -2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.232 -5.567 -2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.916 -3.978 -2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.505 -4.851 -1.188 1.00 0.00 H new ATOM 266 N LEU A 20 7.665 -0.670 1.455 1.00 0.00 N ATOM 267 CA LEU A 20 8.621 0.469 1.651 1.00 0.00 C ATOM 268 C LEU A 20 9.693 0.122 2.703 1.00 0.00 C ATOM 269 O LEU A 20 10.779 0.672 2.678 1.00 0.00 O ATOM 270 CB LEU A 20 7.755 1.639 2.137 1.00 0.00 C ATOM 271 CG LEU A 20 8.473 2.967 1.879 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.066 3.514 0.509 1.00 0.00 C ATOM 273 CD2 LEU A 20 8.083 3.974 2.965 1.00 0.00 C ATOM 0 H LEU A 20 6.700 -0.460 1.709 1.00 0.00 H new ATOM 0 HA LEU A 20 9.157 0.704 0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.795 1.630 1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.547 1.530 3.201 1.00 0.00 H new ATOM 0 HG LEU A 20 9.551 2.806 1.898 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.578 4.459 0.328 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.341 2.798 -0.265 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.988 3.675 0.487 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.593 4.920 2.784 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.005 4.133 2.944 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.373 3.587 3.942 1.00 0.00 H new ATOM 285 N THR A 21 9.397 -0.774 3.621 1.00 0.00 N ATOM 286 CA THR A 21 10.393 -1.157 4.674 1.00 0.00 C ATOM 287 C THR A 21 11.057 -2.516 4.365 1.00 0.00 C ATOM 288 O THR A 21 12.024 -2.882 5.010 1.00 0.00 O ATOM 289 CB THR A 21 9.589 -1.235 5.985 1.00 0.00 C ATOM 290 OG1 THR A 21 8.746 -0.094 6.107 1.00 0.00 O ATOM 291 CG2 THR A 21 10.539 -1.284 7.184 1.00 0.00 C ATOM 0 H THR A 21 8.501 -1.258 3.684 1.00 0.00 H new ATOM 0 HA THR A 21 11.205 -0.432 4.729 1.00 0.00 H new ATOM 0 HB THR A 21 8.981 -2.140 5.965 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.917 -0.244 5.606 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.959 -1.339 8.105 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.179 -2.163 7.105 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.156 -0.385 7.196 1.00 0.00 H new ATOM 299 N LEU A 22 10.559 -3.272 3.405 1.00 0.00 N ATOM 300 CA LEU A 22 11.179 -4.601 3.091 1.00 0.00 C ATOM 301 C LEU A 22 11.692 -4.668 1.643 1.00 0.00 C ATOM 302 O LEU A 22 12.783 -5.150 1.409 1.00 0.00 O ATOM 303 CB LEU A 22 10.073 -5.638 3.326 1.00 0.00 C ATOM 304 CG LEU A 22 10.574 -6.725 4.284 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.434 -6.245 5.731 1.00 0.00 C ATOM 306 CD2 LEU A 22 9.746 -7.997 4.090 1.00 0.00 C ATOM 0 H LEU A 22 9.754 -3.024 2.830 1.00 0.00 H new ATOM 0 HA LEU A 22 12.050 -4.782 3.721 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.190 -5.153 3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.774 -6.086 2.378 1.00 0.00 H new ATOM 0 HG LEU A 22 11.623 -6.934 4.073 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.791 -7.021 6.408 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.024 -5.340 5.873 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.386 -6.032 5.944 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.102 -8.770 4.771 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.698 -7.784 4.299 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.848 -8.344 3.062 1.00 0.00 H new ATOM 318 N SER A 23 10.932 -4.200 0.677 1.00 0.00 N ATOM 319 CA SER A 23 11.400 -4.255 -0.748 1.00 0.00 C ATOM 320 C SER A 23 12.188 -2.986 -1.128 1.00 0.00 C ATOM 321 O SER A 23 11.625 -1.906 -1.190 1.00 0.00 O ATOM 322 CB SER A 23 10.133 -4.381 -1.597 1.00 0.00 C ATOM 323 OG SER A 23 10.502 -4.707 -2.932 1.00 0.00 O ATOM 0 H SER A 23 10.011 -3.784 0.814 1.00 0.00 H new ATOM 0 HA SER A 23 12.078 -5.094 -0.908 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.480 -5.152 -1.188 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.573 -3.446 -1.579 1.00 0.00 H new ATOM 0 HG SER A 23 9.696 -4.791 -3.483 1.00 0.00 H new ATOM 329 N PRO A 24 13.473 -3.154 -1.376 1.00 0.00 N ATOM 330 CA PRO A 24 14.337 -2.002 -1.756 1.00 0.00 C ATOM 331 C PRO A 24 14.104 -1.624 -3.231 1.00 0.00 C ATOM 332 O PRO A 24 14.736 -2.157 -4.126 1.00 0.00 O ATOM 333 CB PRO A 24 15.755 -2.526 -1.527 1.00 0.00 C ATOM 334 CG PRO A 24 15.656 -4.011 -1.652 1.00 0.00 C ATOM 335 CD PRO A 24 14.240 -4.409 -1.329 1.00 0.00 C ATOM 0 HA PRO A 24 14.133 -1.098 -1.182 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.448 -2.116 -2.261 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.126 -2.239 -0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.921 -4.327 -2.661 1.00 0.00 H new ATOM 0 HG3 PRO A 24 16.354 -4.499 -0.972 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.859 -5.132 -2.050 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.175 -4.875 -0.346 1.00 0.00 H new ATOM 343 N HIS A 25 13.200 -0.708 -3.477 1.00 0.00 N ATOM 344 CA HIS A 25 12.910 -0.279 -4.884 1.00 0.00 C ATOM 345 C HIS A 25 13.933 0.777 -5.326 1.00 0.00 C ATOM 346 O HIS A 25 14.527 0.664 -6.383 1.00 0.00 O ATOM 347 CB HIS A 25 11.492 0.307 -4.859 1.00 0.00 C ATOM 348 CG HIS A 25 10.483 -0.792 -5.059 1.00 0.00 C ATOM 349 ND1 HIS A 25 9.712 -0.882 -6.206 1.00 0.00 N ATOM 350 CD2 HIS A 25 10.104 -1.851 -4.271 1.00 0.00 C ATOM 351 CE1 HIS A 25 8.916 -1.959 -6.079 1.00 0.00 C ATOM 352 NE2 HIS A 25 9.115 -2.587 -4.917 1.00 0.00 N ATOM 0 H HIS A 25 12.647 -0.236 -2.762 1.00 0.00 H new ATOM 0 HA HIS A 25 12.978 -1.107 -5.589 1.00 0.00 H new ATOM 0 HB2 HIS A 25 11.313 0.809 -3.908 1.00 0.00 H new ATOM 0 HB3 HIS A 25 11.385 1.058 -5.641 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.512 -2.078 -3.297 1.00 0.00 H new ATOM 0 HE1 HIS A 25 8.203 -2.277 -6.825 1.00 0.00 H new ATOM 0 HE2 HIS A 25 8.644 -3.425 -4.577 1.00 0.00 H new ATOM 360 N TYR A 26 14.140 1.794 -4.521 1.00 0.00 N ATOM 361 CA TYR A 26 15.124 2.866 -4.870 1.00 0.00 C ATOM 362 C TYR A 26 16.126 3.022 -3.717 1.00 0.00 C ATOM 363 O TYR A 26 16.126 4.010 -3.004 1.00 0.00 O ATOM 364 CB TYR A 26 14.289 4.138 -5.077 1.00 0.00 C ATOM 365 CG TYR A 26 13.566 4.068 -6.404 1.00 0.00 C ATOM 366 CD1 TYR A 26 14.285 4.168 -7.602 1.00 0.00 C ATOM 367 CD2 TYR A 26 12.175 3.904 -6.436 1.00 0.00 C ATOM 368 CE1 TYR A 26 13.615 4.102 -8.828 1.00 0.00 C ATOM 369 CE2 TYR A 26 11.506 3.839 -7.663 1.00 0.00 C ATOM 370 CZ TYR A 26 12.227 3.938 -8.859 1.00 0.00 C ATOM 371 OH TYR A 26 11.568 3.874 -10.069 1.00 0.00 O ATOM 0 H TYR A 26 13.664 1.927 -3.629 1.00 0.00 H new ATOM 0 HA TYR A 26 15.703 2.641 -5.766 1.00 0.00 H new ATOM 0 HB2 TYR A 26 13.569 4.247 -4.266 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.935 5.016 -5.050 1.00 0.00 H new ATOM 0 HD1 TYR A 26 15.357 4.296 -7.579 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.619 3.828 -5.513 1.00 0.00 H new ATOM 0 HE1 TYR A 26 14.170 4.178 -9.751 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.434 3.712 -7.688 1.00 0.00 H new ATOM 0 HH TYR A 26 10.608 3.757 -9.913 1.00 0.00 H new ATOM 381 N LYS A 27 16.975 2.036 -3.536 1.00 0.00 N ATOM 382 CA LYS A 27 17.990 2.085 -2.435 1.00 0.00 C ATOM 383 C LYS A 27 19.382 1.713 -2.967 1.00 0.00 C ATOM 384 O LYS A 27 20.315 2.430 -2.653 1.00 0.00 O ATOM 385 CB LYS A 27 17.506 1.063 -1.398 1.00 0.00 C ATOM 386 CG LYS A 27 17.308 1.747 -0.042 1.00 0.00 C ATOM 387 CD LYS A 27 16.074 2.656 -0.093 1.00 0.00 C ATOM 388 CE LYS A 27 15.393 2.693 1.282 1.00 0.00 C ATOM 389 NZ LYS A 27 14.262 1.718 1.208 1.00 0.00 N ATOM 390 OXT LYS A 27 19.492 0.722 -3.674 1.00 0.00 O ATOM 0 H LYS A 27 17.008 1.193 -4.109 1.00 0.00 H new ATOM 0 HA LYS A 27 18.082 3.083 -2.005 1.00 0.00 H new ATOM 0 HB2 LYS A 27 16.570 0.613 -1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 27 18.232 0.255 -1.305 1.00 0.00 H new ATOM 0 HG2 LYS A 27 17.186 0.997 0.739 1.00 0.00 H new ATOM 0 HG3 LYS A 27 18.192 2.332 0.213 1.00 0.00 H new ATOM 0 HD2 LYS A 27 16.366 3.663 -0.391 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.374 2.291 -0.845 1.00 0.00 H new ATOM 0 HE2 LYS A 27 16.093 2.419 2.072 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.030 3.695 1.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.759 1.699 2.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.604 2.006 0.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.634 0.770 0.999 1.00 0.00 H new TER 404 LYS A 27