USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.647 USER MOD Single : A 5 GLN : amide:sc= -0.219 X(o=-0.22,f=-0.053) USER MOD Single : A 8 THR OG1 : rot 85:sc= 0.955 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) 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+ -164:sc= 0 (180deg=-0.00616) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.904 -4.062 3.490 1.00 0.00 N ATOM 2 CA GLU A 1 14.582 -2.648 3.814 1.00 0.00 C ATOM 3 C GLU A 1 15.173 -1.697 2.778 1.00 0.00 C ATOM 4 O GLU A 1 16.331 -1.835 2.383 1.00 0.00 O ATOM 5 CB GLU A 1 15.137 -2.327 5.203 1.00 0.00 C ATOM 6 CG GLU A 1 14.278 -2.859 6.339 1.00 0.00 C ATOM 7 CD GLU A 1 14.356 -1.994 7.581 1.00 0.00 C ATOM 8 OE1 GLU A 1 13.635 -0.976 7.641 1.00 0.00 O ATOM 9 OE2 GLU A 1 15.137 -2.334 8.494 1.00 0.00 O ATOM 0 H1 GLU A 1 14.490 -4.686 4.211 1.00 0.00 H new ATOM 0 H2 GLU A 1 14.512 -4.302 2.557 1.00 0.00 H new ATOM 0 H3 GLU A 1 15.936 -4.188 3.475 1.00 0.00 H new ATOM 0 HA GLU A 1 13.500 -2.516 3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 1 16.140 -2.745 5.290 1.00 0.00 H new ATOM 0 HB3 GLU A 1 15.232 -1.246 5.306 1.00 0.00 H new ATOM 0 HG2 GLU A 1 13.241 -2.921 6.008 1.00 0.00 H new ATOM 0 HG3 GLU A 1 14.595 -3.872 6.586 1.00 0.00 H new ATOM 18 N SER A 2 14.370 -0.732 2.342 1.00 0.00 N ATOM 19 CA SER A 2 14.813 0.242 1.352 1.00 0.00 C ATOM 20 C SER A 2 13.741 1.303 1.114 1.00 0.00 C ATOM 21 O SER A 2 12.592 1.139 1.522 1.00 0.00 O ATOM 22 CB SER A 2 15.159 -0.459 0.039 1.00 0.00 C ATOM 23 OG SER A 2 16.527 -0.285 -0.287 1.00 0.00 O ATOM 0 H SER A 2 13.409 -0.604 2.659 1.00 0.00 H new ATOM 0 HA SER A 2 15.705 0.736 1.736 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.934 -1.522 0.121 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.537 -0.062 -0.764 1.00 0.00 H new ATOM 0 HG SER A 2 16.723 -0.744 -1.130 1.00 0.00 H new ATOM 29 N PRO A 3 14.105 2.411 0.445 1.00 0.00 N ATOM 30 CA PRO A 3 13.167 3.500 0.152 1.00 0.00 C ATOM 31 C PRO A 3 12.097 3.086 -0.852 1.00 0.00 C ATOM 32 O PRO A 3 10.976 3.594 -0.824 1.00 0.00 O ATOM 33 CB PRO A 3 14.060 4.594 -0.438 1.00 0.00 C ATOM 34 CG PRO A 3 15.241 3.869 -0.984 1.00 0.00 C ATOM 35 CD PRO A 3 15.456 2.688 -0.079 1.00 0.00 C ATOM 0 HA PRO A 3 12.619 3.815 1.040 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.541 5.149 -1.219 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.356 5.316 0.323 1.00 0.00 H new ATOM 0 HG2 PRO A 3 15.061 3.547 -2.010 1.00 0.00 H new ATOM 0 HG3 PRO A 3 16.120 4.513 -1.001 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.860 1.833 -0.622 1.00 0.00 H new ATOM 0 HD3 PRO A 3 16.159 2.918 0.722 1.00 0.00 H new ATOM 43 N GLU A 4 12.451 2.160 -1.737 1.00 0.00 N ATOM 44 CA GLU A 4 11.523 1.676 -2.750 1.00 0.00 C ATOM 45 C GLU A 4 10.326 0.985 -2.106 1.00 0.00 C ATOM 46 O GLU A 4 9.177 1.353 -2.351 1.00 0.00 O ATOM 47 CB GLU A 4 12.232 0.709 -3.700 1.00 0.00 C ATOM 48 CG GLU A 4 12.887 1.395 -4.889 1.00 0.00 C ATOM 49 CD GLU A 4 12.615 0.679 -6.198 1.00 0.00 C ATOM 50 OE1 GLU A 4 13.109 -0.456 -6.368 1.00 0.00 O ATOM 51 OE2 GLU A 4 11.910 1.254 -7.054 1.00 0.00 O ATOM 0 H GLU A 4 13.375 1.730 -1.772 1.00 0.00 H new ATOM 0 HA GLU A 4 11.163 2.535 -3.317 1.00 0.00 H new ATOM 0 HB2 GLU A 4 12.992 0.159 -3.145 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.511 -0.023 -4.065 1.00 0.00 H new ATOM 0 HG2 GLU A 4 12.524 2.420 -4.958 1.00 0.00 H new ATOM 0 HG3 GLU A 4 13.963 1.449 -4.725 1.00 0.00 H new ATOM 58 N GLN A 5 10.604 -0.018 -1.279 1.00 0.00 N ATOM 59 CA GLN A 5 9.552 -0.765 -0.595 1.00 0.00 C ATOM 60 C GLN A 5 8.618 0.174 0.164 1.00 0.00 C ATOM 61 O GLN A 5 7.440 -0.129 0.356 1.00 0.00 O ATOM 62 CB GLN A 5 10.165 -1.782 0.369 1.00 0.00 C ATOM 63 CG GLN A 5 10.380 -3.154 -0.250 1.00 0.00 C ATOM 64 CD GLN A 5 9.346 -4.166 0.203 1.00 0.00 C ATOM 65 OE1 GLN A 5 8.685 -4.804 -0.617 1.00 0.00 O ATOM 66 NE2 GLN A 5 9.201 -4.318 1.514 1.00 0.00 N ATOM 0 H GLN A 5 11.550 -0.333 -1.066 1.00 0.00 H new ATOM 0 HA GLN A 5 8.969 -1.293 -1.349 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.121 -1.400 0.727 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.516 -1.883 1.239 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.347 -3.068 -1.336 1.00 0.00 H new ATOM 0 HG3 GLN A 5 11.375 -3.515 0.011 1.00 0.00 H new ATOM 0 HE21 GLN A 5 9.770 -3.768 2.157 1.00 0.00 H new ATOM 0 HE22 GLN A 5 8.520 -4.985 1.878 1.00 0.00 H new ATOM 75 N ARG A 6 9.151 1.314 0.592 1.00 0.00 N ATOM 76 CA ARG A 6 8.363 2.296 1.328 1.00 0.00 C ATOM 77 C ARG A 6 7.174 2.773 0.499 1.00 0.00 C ATOM 78 O ARG A 6 6.023 2.641 0.914 1.00 0.00 O ATOM 79 CB ARG A 6 9.237 3.483 1.730 1.00 0.00 C ATOM 80 CG ARG A 6 9.364 3.663 3.234 1.00 0.00 C ATOM 81 CD ARG A 6 10.597 4.474 3.596 1.00 0.00 C ATOM 82 NE ARG A 6 10.334 5.911 3.576 1.00 0.00 N ATOM 83 CZ ARG A 6 11.285 6.838 3.495 1.00 0.00 C ATOM 84 NH1 ARG A 6 12.563 6.484 3.429 1.00 0.00 N ATOM 85 NH2 ARG A 6 10.959 8.124 3.482 1.00 0.00 N ATOM 0 H ARG A 6 10.124 1.580 0.442 1.00 0.00 H new ATOM 0 HA ARG A 6 7.980 1.818 2.230 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.231 3.353 1.303 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.821 4.393 1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.474 4.161 3.618 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.415 2.686 3.715 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.944 4.183 4.588 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.401 4.243 2.897 1.00 0.00 H new ATOM 0 HE ARG A 6 9.364 6.222 3.627 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.820 5.497 3.440 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.288 7.199 3.367 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.979 8.402 3.534 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.688 8.834 3.420 1.00 0.00 H new ATOM 99 N ALA A 7 7.462 3.329 -0.674 1.00 0.00 N ATOM 100 CA ALA A 7 6.417 3.825 -1.559 1.00 0.00 C ATOM 101 C ALA A 7 5.543 2.684 -2.072 1.00 0.00 C ATOM 102 O ALA A 7 4.322 2.816 -2.158 1.00 0.00 O ATOM 103 CB ALA A 7 7.029 4.588 -2.724 1.00 0.00 C ATOM 0 H ALA A 7 8.410 3.447 -1.032 1.00 0.00 H new ATOM 0 HA ALA A 7 5.784 4.504 -0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.236 4.953 -3.377 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.603 5.433 -2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.687 3.926 -3.287 1.00 0.00 H new ATOM 109 N THR A 8 6.175 1.564 -2.409 1.00 0.00 N ATOM 110 CA THR A 8 5.459 0.403 -2.908 1.00 0.00 C ATOM 111 C THR A 8 4.430 -0.082 -1.893 1.00 0.00 C ATOM 112 O THR A 8 3.231 -0.098 -2.170 1.00 0.00 O ATOM 113 CB THR A 8 6.446 -0.710 -3.228 1.00 0.00 C ATOM 114 OG1 THR A 8 7.705 -0.179 -3.607 1.00 0.00 O ATOM 115 CG2 THR A 8 5.980 -1.623 -4.337 1.00 0.00 C ATOM 0 H THR A 8 7.185 1.439 -2.344 1.00 0.00 H new ATOM 0 HA THR A 8 4.928 0.688 -3.817 1.00 0.00 H new ATOM 0 HB THR A 8 6.526 -1.292 -2.310 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.236 0.009 -2.805 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.731 -2.393 -4.514 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.039 -2.092 -4.051 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.834 -1.043 -5.248 1.00 0.00 H new ATOM 123 N ARG A 9 4.905 -0.472 -0.715 1.00 0.00 N ATOM 124 CA ARG A 9 4.022 -0.951 0.342 1.00 0.00 C ATOM 125 C ARG A 9 3.024 0.131 0.737 1.00 0.00 C ATOM 126 O ARG A 9 1.886 -0.162 1.104 1.00 0.00 O ATOM 127 CB ARG A 9 4.836 -1.383 1.563 1.00 0.00 C ATOM 128 CG ARG A 9 4.009 -2.095 2.623 1.00 0.00 C ATOM 129 CD ARG A 9 4.781 -3.235 3.268 1.00 0.00 C ATOM 130 NE ARG A 9 4.237 -4.542 2.902 1.00 0.00 N ATOM 131 CZ ARG A 9 4.672 -5.272 1.876 1.00 0.00 C ATOM 132 NH1 ARG A 9 5.661 -4.834 1.105 1.00 0.00 N ATOM 133 NH2 ARG A 9 4.114 -6.447 1.618 1.00 0.00 N ATOM 0 H ARG A 9 5.895 -0.466 -0.468 1.00 0.00 H new ATOM 0 HA ARG A 9 3.472 -1.812 -0.037 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.641 -2.042 1.238 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.303 -0.504 2.008 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.707 -1.381 3.389 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.096 -2.483 2.172 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.827 -3.181 2.966 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.755 -3.122 4.352 1.00 0.00 H new ATOM 0 HE ARG A 9 3.477 -4.919 3.468 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.095 -3.931 1.296 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.987 -5.401 0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.353 -6.790 2.205 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.445 -7.008 0.833 1.00 0.00 H new ATOM 147 N LEU A 10 3.460 1.384 0.655 1.00 0.00 N ATOM 148 CA LEU A 10 2.608 2.517 0.999 1.00 0.00 C ATOM 149 C LEU A 10 1.467 2.657 -0.002 1.00 0.00 C ATOM 150 O LEU A 10 0.296 2.707 0.377 1.00 0.00 O ATOM 151 CB LEU A 10 3.431 3.806 1.036 1.00 0.00 C ATOM 152 CG LEU A 10 4.108 4.102 2.375 1.00 0.00 C ATOM 153 CD1 LEU A 10 5.295 5.032 2.179 1.00 0.00 C ATOM 154 CD2 LEU A 10 3.111 4.707 3.352 1.00 0.00 C ATOM 0 H LEU A 10 4.400 1.641 0.353 1.00 0.00 H new ATOM 0 HA LEU A 10 2.183 2.338 1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.197 3.752 0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.780 4.643 0.782 1.00 0.00 H new ATOM 0 HG LEU A 10 4.473 3.163 2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.764 5.231 3.143 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.019 4.562 1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.954 5.970 1.741 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.609 4.912 4.300 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.717 5.636 2.941 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.292 4.007 3.516 1.00 0.00 H new ATOM 166 N LYS A 11 1.818 2.719 -1.282 1.00 0.00 N ATOM 167 CA LYS A 11 0.827 2.852 -2.344 1.00 0.00 C ATOM 168 C LYS A 11 -0.155 1.684 -2.317 1.00 0.00 C ATOM 169 O LYS A 11 -1.366 1.875 -2.434 1.00 0.00 O ATOM 170 CB LYS A 11 1.518 2.926 -3.708 1.00 0.00 C ATOM 171 CG LYS A 11 0.980 4.031 -4.603 1.00 0.00 C ATOM 172 CD LYS A 11 1.554 5.388 -4.223 1.00 0.00 C ATOM 173 CE LYS A 11 2.271 6.040 -5.394 1.00 0.00 C ATOM 174 NZ LYS A 11 3.657 5.521 -5.556 1.00 0.00 N ATOM 0 H LYS A 11 2.783 2.679 -1.610 1.00 0.00 H new ATOM 0 HA LYS A 11 0.271 3.775 -2.178 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.586 3.080 -3.557 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.403 1.969 -4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.224 3.810 -5.642 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.107 4.062 -4.531 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.751 6.040 -3.879 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.248 5.270 -3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.707 5.861 -6.310 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.303 7.119 -5.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.111 5.991 -6.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.203 5.714 -4.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.626 4.495 -5.724 1.00 0.00 H new ATOM 188 N ARG A 12 0.377 0.476 -2.161 1.00 0.00 N ATOM 189 CA ARG A 12 -0.450 -0.723 -2.115 1.00 0.00 C ATOM 190 C ARG A 12 -1.391 -0.688 -0.915 1.00 0.00 C ATOM 191 O ARG A 12 -2.539 -1.122 -1.000 1.00 0.00 O ATOM 192 CB ARG A 12 0.432 -1.974 -2.052 1.00 0.00 C ATOM 193 CG ARG A 12 0.667 -2.623 -3.407 1.00 0.00 C ATOM 194 CD ARG A 12 1.671 -3.762 -3.312 1.00 0.00 C ATOM 195 NE ARG A 12 1.016 -5.056 -3.133 1.00 0.00 N ATOM 196 CZ ARG A 12 1.600 -6.224 -3.388 1.00 0.00 C ATOM 197 NH1 ARG A 12 2.851 -6.266 -3.831 1.00 0.00 N ATOM 198 NH2 ARG A 12 0.933 -7.354 -3.200 1.00 0.00 N ATOM 0 H ARG A 12 1.377 0.302 -2.064 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.051 -0.756 -3.024 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.394 -1.708 -1.614 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.031 -2.702 -1.386 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.277 -3.000 -3.800 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.029 -1.875 -4.112 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.279 -3.786 -4.216 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.348 -3.580 -2.477 1.00 0.00 H new ATOM 0 HE ARG A 12 0.055 -5.064 -2.793 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.369 -5.400 -3.978 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.294 -7.164 -4.025 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.028 -7.328 -2.860 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.381 -8.249 -3.396 1.00 0.00 H new ATOM 212 N MET A 13 -0.894 -0.170 0.203 1.00 0.00 N ATOM 213 CA MET A 13 -1.686 -0.079 1.423 1.00 0.00 C ATOM 214 C MET A 13 -2.866 0.871 1.241 1.00 0.00 C ATOM 215 O MET A 13 -3.976 0.591 1.694 1.00 0.00 O ATOM 216 CB MET A 13 -0.811 0.390 2.589 1.00 0.00 C ATOM 217 CG MET A 13 -0.566 -0.685 3.636 1.00 0.00 C ATOM 218 SD MET A 13 -0.490 -0.020 5.310 1.00 0.00 S ATOM 219 CE MET A 13 -0.088 -1.496 6.243 1.00 0.00 C ATOM 0 H MET A 13 0.055 0.194 0.289 1.00 0.00 H new ATOM 0 HA MET A 13 -2.077 -1.072 1.646 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.148 0.731 2.199 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.284 1.248 3.065 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.361 -1.429 3.580 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.368 -1.200 3.411 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.007 -1.247 7.301 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.873 -2.239 6.105 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.861 -1.901 5.892 1.00 0.00 H new ATOM 229 N SER A 14 -2.618 1.996 0.579 1.00 0.00 N ATOM 230 CA SER A 14 -3.659 2.988 0.344 1.00 0.00 C ATOM 231 C SER A 14 -4.721 2.455 -0.608 1.00 0.00 C ATOM 232 O SER A 14 -5.899 2.380 -0.260 1.00 0.00 O ATOM 233 CB SER A 14 -3.051 4.275 -0.217 1.00 0.00 C ATOM 234 OG SER A 14 -3.699 5.419 0.311 1.00 0.00 O ATOM 0 H SER A 14 -1.705 2.243 0.196 1.00 0.00 H new ATOM 0 HA SER A 14 -4.136 3.206 1.300 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.988 4.313 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.134 4.276 -1.304 1.00 0.00 H new ATOM 0 HG SER A 14 -3.290 6.228 -0.062 1.00 0.00 H new ATOM 240 N GLU A 15 -4.298 2.084 -1.811 1.00 0.00 N ATOM 241 CA GLU A 15 -5.214 1.556 -2.813 1.00 0.00 C ATOM 242 C GLU A 15 -6.066 0.433 -2.230 1.00 0.00 C ATOM 243 O GLU A 15 -7.271 0.361 -2.475 1.00 0.00 O ATOM 244 CB GLU A 15 -4.433 1.049 -4.026 1.00 0.00 C ATOM 245 CG GLU A 15 -3.253 0.162 -3.666 1.00 0.00 C ATOM 246 CD GLU A 15 -3.538 -1.309 -3.897 1.00 0.00 C ATOM 247 OE1 GLU A 15 -3.301 -1.789 -5.026 1.00 0.00 O ATOM 248 OE2 GLU A 15 -3.999 -1.981 -2.950 1.00 0.00 O ATOM 0 H GLU A 15 -3.326 2.139 -2.115 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.877 2.361 -3.129 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.109 0.493 -4.676 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.072 1.904 -4.598 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.387 0.458 -4.258 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.992 0.318 -2.619 1.00 0.00 H new ATOM 255 N TYR A 16 -5.433 -0.434 -1.446 1.00 0.00 N ATOM 256 CA TYR A 16 -6.134 -1.545 -0.817 1.00 0.00 C ATOM 257 C TYR A 16 -7.183 -1.027 0.157 1.00 0.00 C ATOM 258 O TYR A 16 -8.351 -1.407 0.090 1.00 0.00 O ATOM 259 CB TYR A 16 -5.146 -2.449 -0.080 1.00 0.00 C ATOM 260 CG TYR A 16 -5.655 -3.858 0.130 1.00 0.00 C ATOM 261 CD1 TYR A 16 -6.207 -4.581 -0.920 1.00 0.00 C ATOM 262 CD2 TYR A 16 -5.584 -4.463 1.378 1.00 0.00 C ATOM 263 CE1 TYR A 16 -6.673 -5.869 -0.732 1.00 0.00 C ATOM 264 CE2 TYR A 16 -6.049 -5.750 1.574 1.00 0.00 C ATOM 265 CZ TYR A 16 -6.592 -6.448 0.516 1.00 0.00 C ATOM 266 OH TYR A 16 -7.055 -7.730 0.708 1.00 0.00 O ATOM 0 H TYR A 16 -4.437 -0.388 -1.232 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.630 -2.123 -1.597 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.213 -2.489 -0.643 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.915 -2.007 0.889 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.273 -4.130 -1.899 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.159 -3.919 2.209 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.098 -6.419 -1.559 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.987 -6.206 2.551 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.923 -7.989 1.644 1.00 0.00 H new ATOM 276 N ALA A 17 -6.753 -0.151 1.061 1.00 0.00 N ATOM 277 CA ALA A 17 -7.650 0.431 2.053 1.00 0.00 C ATOM 278 C ALA A 17 -8.856 1.081 1.384 1.00 0.00 C ATOM 279 O ALA A 17 -9.995 0.872 1.799 1.00 0.00 O ATOM 280 CB ALA A 17 -6.904 1.448 2.904 1.00 0.00 C ATOM 0 H ALA A 17 -5.787 0.171 1.126 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.012 -0.370 2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.585 1.875 3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.077 0.957 3.416 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.516 2.242 2.266 1.00 0.00 H new ATOM 286 N ALA A 18 -8.597 1.863 0.342 1.00 0.00 N ATOM 287 CA ALA A 18 -9.662 2.539 -0.389 1.00 0.00 C ATOM 288 C ALA A 18 -10.664 1.534 -0.942 1.00 0.00 C ATOM 289 O ALA A 18 -11.830 1.518 -0.545 1.00 0.00 O ATOM 290 CB ALA A 18 -9.077 3.370 -1.520 1.00 0.00 C ATOM 0 H ALA A 18 -7.659 2.044 -0.015 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.185 3.199 0.303 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.882 3.870 -2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.397 4.116 -1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.532 2.720 -2.204 1.00 0.00 H new ATOM 296 N LYS A 19 -10.199 0.697 -1.863 1.00 0.00 N ATOM 297 CA LYS A 19 -11.045 -0.318 -2.482 1.00 0.00 C ATOM 298 C LYS A 19 -11.793 -1.134 -1.430 1.00 0.00 C ATOM 299 O LYS A 19 -13.019 -1.238 -1.469 1.00 0.00 O ATOM 300 CB LYS A 19 -10.201 -1.247 -3.356 1.00 0.00 C ATOM 301 CG LYS A 19 -10.884 -1.652 -4.652 1.00 0.00 C ATOM 302 CD LYS A 19 -11.935 -2.724 -4.417 1.00 0.00 C ATOM 303 CE LYS A 19 -11.897 -3.790 -5.501 1.00 0.00 C ATOM 304 NZ LYS A 19 -10.727 -4.699 -5.346 1.00 0.00 N ATOM 0 H LYS A 19 -9.236 0.702 -2.199 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.781 0.193 -3.103 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.258 -0.753 -3.591 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.958 -2.145 -2.788 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.350 -0.778 -5.107 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.139 -2.020 -5.357 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.772 -3.187 -3.444 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -12.924 -2.266 -4.390 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.817 -4.374 -5.468 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.858 -3.311 -6.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.579 -5.228 -6.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.878 -4.138 -5.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.907 -5.367 -4.569 1.00 0.00 H new ATOM 318 N ARG A 20 -11.049 -1.715 -0.493 1.00 0.00 N ATOM 319 CA ARG A 20 -11.645 -2.523 0.562 1.00 0.00 C ATOM 320 C ARG A 20 -12.640 -1.708 1.383 1.00 0.00 C ATOM 321 O ARG A 20 -13.754 -2.158 1.652 1.00 0.00 O ATOM 322 CB ARG A 20 -10.553 -3.106 1.465 1.00 0.00 C ATOM 323 CG ARG A 20 -9.995 -2.122 2.481 1.00 0.00 C ATOM 324 CD ARG A 20 -8.940 -2.770 3.363 1.00 0.00 C ATOM 325 NE ARG A 20 -8.629 -1.952 4.534 1.00 0.00 N ATOM 326 CZ ARG A 20 -8.061 -2.427 5.641 1.00 0.00 C ATOM 327 NH1 ARG A 20 -7.733 -3.710 5.729 1.00 0.00 N ATOM 328 NH2 ARG A 20 -7.818 -1.616 6.661 1.00 0.00 N ATOM 0 H ARG A 20 -10.033 -1.640 -0.444 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.189 -3.344 0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.957 -3.968 1.995 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.736 -3.469 0.841 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.561 -1.268 1.961 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.805 -1.740 3.102 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.290 -3.750 3.688 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.032 -2.933 2.783 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.861 -0.959 4.501 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.916 -4.338 4.946 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.298 -4.068 6.579 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.066 -0.629 6.598 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.383 -1.979 7.509 1.00 0.00 H new ATOM 342 N LEU A 21 -12.231 -0.507 1.779 1.00 0.00 N ATOM 343 CA LEU A 21 -13.086 0.371 2.570 1.00 0.00 C ATOM 344 C LEU A 21 -14.441 0.565 1.897 1.00 0.00 C ATOM 345 O LEU A 21 -15.478 0.586 2.560 1.00 0.00 O ATOM 346 CB LEU A 21 -12.409 1.726 2.774 1.00 0.00 C ATOM 347 CG LEU A 21 -11.421 1.788 3.940 1.00 0.00 C ATOM 348 CD1 LEU A 21 -10.457 2.950 3.761 1.00 0.00 C ATOM 349 CD2 LEU A 21 -12.166 1.909 5.261 1.00 0.00 C ATOM 0 H LEU A 21 -11.312 -0.119 1.565 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.247 -0.099 3.540 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.883 1.994 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.180 2.480 2.931 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.844 0.864 3.954 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.762 2.978 4.600 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.901 2.821 2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.017 3.884 3.722 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.449 1.952 6.081 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.768 2.818 5.257 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.816 1.044 5.393 1.00 0.00 H new ATOM 361 N SER A 22 -14.422 0.707 0.578 1.00 0.00 N ATOM 362 CA SER A 22 -15.645 0.900 -0.190 1.00 0.00 C ATOM 363 C SER A 22 -16.496 -0.366 -0.184 1.00 0.00 C ATOM 364 O SER A 22 -16.608 -1.057 -1.198 1.00 0.00 O ATOM 365 CB SER A 22 -15.311 1.300 -1.628 1.00 0.00 C ATOM 366 OG SER A 22 -15.296 2.710 -1.776 1.00 0.00 O ATOM 0 H SER A 22 -13.571 0.692 0.017 1.00 0.00 H new ATOM 0 HA SER A 22 -16.217 1.701 0.278 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.339 0.892 -1.906 1.00 0.00 H new ATOM 0 HB3 SER A 22 -16.045 0.868 -2.309 1.00 0.00 H new ATOM 0 HG SER A 22 -15.078 2.939 -2.704 1.00 0.00 H new ATOM 372 N SER A 23 -17.094 -0.666 0.965 1.00 0.00 N ATOM 373 CA SER A 23 -17.934 -1.849 1.103 1.00 0.00 C ATOM 374 C SER A 23 -19.126 -1.784 0.154 1.00 0.00 C ATOM 375 O SER A 23 -19.014 -2.310 -0.973 1.00 0.00 O ATOM 376 CB SER A 23 -18.421 -1.988 2.546 1.00 0.00 C ATOM 377 OG SER A 23 -17.543 -2.803 3.304 1.00 0.00 O ATOM 378 OXT SER A 23 -20.162 -1.207 0.546 1.00 0.00 O ATOM 0 H SER A 23 -17.012 -0.106 1.813 1.00 0.00 H new ATOM 0 HA SER A 23 -17.335 -2.722 0.844 1.00 0.00 H new ATOM 0 HB2 SER A 23 -18.494 -1.002 3.005 1.00 0.00 H new ATOM 0 HB3 SER A 23 -19.422 -2.419 2.555 1.00 0.00 H new ATOM 0 HG SER A 23 -17.875 -2.875 4.223 1.00 0.00 H new TER 384 SER A 23