USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 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+ 146:sc= 0.0215 (180deg=-0.0299) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.227 X(o=-0.23,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.056 K(o=-0.056,f=-1.5!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.108 K(o=-0.11,f=-3.7!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.938 2.418 -5.429 1.00 0.00 N ATOM 2 CA GLU A 1 13.911 2.379 -4.355 1.00 0.00 C ATOM 3 C GLU A 1 14.550 2.137 -2.991 1.00 0.00 C ATOM 4 O GLU A 1 15.543 1.418 -2.878 1.00 0.00 O ATOM 5 CB GLU A 1 12.912 1.265 -4.677 1.00 0.00 C ATOM 6 CG GLU A 1 11.620 1.769 -5.301 1.00 0.00 C ATOM 7 CD GLU A 1 11.847 2.469 -6.626 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.402 1.833 -7.546 1.00 0.00 O ATOM 9 OE2 GLU A 1 11.469 3.654 -6.745 1.00 0.00 O ATOM 0 H1 GLU A 1 14.542 2.016 -6.303 1.00 0.00 H new ATOM 0 H2 GLU A 1 15.224 3.403 -5.600 1.00 0.00 H new ATOM 0 H3 GLU A 1 15.767 1.862 -5.137 1.00 0.00 H new ATOM 0 HA GLU A 1 13.400 3.341 -4.312 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.381 0.553 -5.357 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.676 0.723 -3.761 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.941 0.929 -5.450 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.131 2.456 -4.610 1.00 0.00 H new ATOM 18 N THR A 2 13.974 2.743 -1.958 1.00 0.00 N ATOM 19 CA THR A 2 14.487 2.594 -0.601 1.00 0.00 C ATOM 20 C THR A 2 13.549 1.734 0.244 1.00 0.00 C ATOM 21 O THR A 2 12.379 1.560 -0.095 1.00 0.00 O ATOM 22 CB THR A 2 14.667 3.965 0.052 1.00 0.00 C ATOM 23 OG1 THR A 2 13.413 4.522 0.404 1.00 0.00 O ATOM 24 CG2 THR A 2 15.379 4.962 -0.837 1.00 0.00 C ATOM 0 H THR A 2 13.152 3.342 -2.035 1.00 0.00 H new ATOM 0 HA THR A 2 15.455 2.097 -0.658 1.00 0.00 H new ATOM 0 HB THR A 2 15.281 3.786 0.935 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.550 5.398 0.822 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.474 5.913 -0.314 1.00 0.00 H new ATOM 0 HG22 THR A 2 16.371 4.584 -1.086 1.00 0.00 H new ATOM 0 HG23 THR A 2 14.806 5.107 -1.753 1.00 0.00 H new ATOM 32 N PRO A 3 14.055 1.181 1.361 1.00 0.00 N ATOM 33 CA PRO A 3 13.257 0.335 2.255 1.00 0.00 C ATOM 34 C PRO A 3 11.949 1.002 2.670 1.00 0.00 C ATOM 35 O PRO A 3 10.892 0.372 2.665 1.00 0.00 O ATOM 36 CB PRO A 3 14.167 0.142 3.469 1.00 0.00 C ATOM 37 CG PRO A 3 15.548 0.320 2.940 1.00 0.00 C ATOM 38 CD PRO A 3 15.442 1.337 1.838 1.00 0.00 C ATOM 0 HA PRO A 3 12.961 -0.598 1.775 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.945 0.870 4.249 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.036 -0.847 3.909 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.225 0.662 3.723 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.946 -0.622 2.564 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.630 2.347 2.203 1.00 0.00 H new ATOM 0 HD3 PRO A 3 16.164 1.146 1.044 1.00 0.00 H new ATOM 46 N ALA A 4 12.030 2.279 3.029 1.00 0.00 N ATOM 47 CA ALA A 4 10.852 3.030 3.448 1.00 0.00 C ATOM 48 C ALA A 4 9.815 3.091 2.332 1.00 0.00 C ATOM 49 O ALA A 4 8.623 2.890 2.568 1.00 0.00 O ATOM 50 CB ALA A 4 11.248 4.433 3.881 1.00 0.00 C ATOM 0 H ALA A 4 12.898 2.815 3.038 1.00 0.00 H new ATOM 0 HA ALA A 4 10.404 2.513 4.296 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.359 4.983 4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 4 11.947 4.373 4.715 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.722 4.951 3.047 1.00 0.00 H new ATOM 56 N GLN A 5 10.275 3.368 1.116 1.00 0.00 N ATOM 57 CA GLN A 5 9.385 3.454 -0.036 1.00 0.00 C ATOM 58 C GLN A 5 8.644 2.137 -0.247 1.00 0.00 C ATOM 59 O GLN A 5 7.428 2.121 -0.440 1.00 0.00 O ATOM 60 CB GLN A 5 10.177 3.818 -1.294 1.00 0.00 C ATOM 61 CG GLN A 5 10.172 5.305 -1.606 1.00 0.00 C ATOM 62 CD GLN A 5 10.798 5.621 -2.950 1.00 0.00 C ATOM 63 OE1 GLN A 5 11.712 6.440 -3.045 1.00 0.00 O ATOM 64 NE2 GLN A 5 10.308 4.971 -3.999 1.00 0.00 N ATOM 0 H GLN A 5 11.258 3.537 0.903 1.00 0.00 H new ATOM 0 HA GLN A 5 8.651 4.236 0.159 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.208 3.484 -1.174 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.763 3.275 -2.144 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.146 5.672 -1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.712 5.838 -0.824 1.00 0.00 H new ATOM 0 HE21 GLN A 5 9.550 4.300 -3.875 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.690 5.142 -4.929 1.00 0.00 H new ATOM 73 N ARG A 6 9.385 1.034 -0.204 1.00 0.00 N ATOM 74 CA ARG A 6 8.798 -0.288 -0.387 1.00 0.00 C ATOM 75 C ARG A 6 7.726 -0.551 0.666 1.00 0.00 C ATOM 76 O ARG A 6 6.583 -0.869 0.337 1.00 0.00 O ATOM 77 CB ARG A 6 9.884 -1.366 -0.314 1.00 0.00 C ATOM 78 CG ARG A 6 9.969 -2.228 -1.562 1.00 0.00 C ATOM 79 CD ARG A 6 11.368 -2.219 -2.159 1.00 0.00 C ATOM 80 NE ARG A 6 11.976 -3.548 -2.151 1.00 0.00 N ATOM 81 CZ ARG A 6 11.514 -4.579 -2.855 1.00 0.00 C ATOM 82 NH1 ARG A 6 10.440 -4.440 -3.623 1.00 0.00 N ATOM 83 NH2 ARG A 6 12.127 -5.753 -2.791 1.00 0.00 N ATOM 0 H ARG A 6 10.392 1.030 -0.044 1.00 0.00 H new ATOM 0 HA ARG A 6 8.332 -0.323 -1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.849 -0.887 -0.147 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.692 -2.006 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.685 -3.251 -1.317 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.255 -1.867 -2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.323 -1.847 -3.183 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.997 -1.529 -1.597 1.00 0.00 H new ATOM 0 HE ARG A 6 12.803 -3.694 -1.572 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.964 -3.539 -3.676 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.091 -5.234 -4.160 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.952 -5.866 -2.202 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.773 -6.543 -3.330 1.00 0.00 H new ATOM 97 N GLN A 7 8.102 -0.411 1.933 1.00 0.00 N ATOM 98 CA GLN A 7 7.172 -0.629 3.035 1.00 0.00 C ATOM 99 C GLN A 7 5.993 0.333 2.942 1.00 0.00 C ATOM 100 O GLN A 7 4.865 -0.015 3.293 1.00 0.00 O ATOM 101 CB GLN A 7 7.887 -0.453 4.376 1.00 0.00 C ATOM 102 CG GLN A 7 8.510 -1.734 4.906 1.00 0.00 C ATOM 103 CD GLN A 7 7.558 -2.527 5.780 1.00 0.00 C ATOM 104 OE1 GLN A 7 6.378 -2.194 5.895 1.00 0.00 O ATOM 105 NE2 GLN A 7 8.068 -3.583 6.403 1.00 0.00 N ATOM 0 H GLN A 7 9.044 -0.148 2.222 1.00 0.00 H new ATOM 0 HA GLN A 7 6.794 -1.649 2.967 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.666 0.302 4.267 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.176 -0.074 5.110 1.00 0.00 H new ATOM 0 HG2 GLN A 7 8.828 -2.353 4.067 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.404 -1.489 5.479 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.052 -3.822 6.279 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.476 -4.155 7.006 1.00 0.00 H new ATOM 114 N ALA A 8 6.260 1.543 2.462 1.00 0.00 N ATOM 115 CA ALA A 8 5.219 2.553 2.316 1.00 0.00 C ATOM 116 C ALA A 8 4.123 2.063 1.377 1.00 0.00 C ATOM 117 O ALA A 8 2.942 2.070 1.727 1.00 0.00 O ATOM 118 CB ALA A 8 5.815 3.856 1.805 1.00 0.00 C ATOM 0 H ALA A 8 7.188 1.848 2.168 1.00 0.00 H new ATOM 0 HA ALA A 8 4.775 2.734 3.295 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.026 4.601 1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.563 4.216 2.512 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.284 3.686 0.836 1.00 0.00 H new ATOM 124 N ARG A 9 4.524 1.630 0.186 1.00 0.00 N ATOM 125 CA ARG A 9 3.578 1.127 -0.800 1.00 0.00 C ATOM 126 C ARG A 9 2.879 -0.124 -0.280 1.00 0.00 C ATOM 127 O ARG A 9 1.723 -0.385 -0.611 1.00 0.00 O ATOM 128 CB ARG A 9 4.296 0.819 -2.115 1.00 0.00 C ATOM 129 CG ARG A 9 4.399 2.016 -3.047 1.00 0.00 C ATOM 130 CD ARG A 9 5.248 3.121 -2.441 1.00 0.00 C ATOM 131 NE ARG A 9 5.145 4.368 -3.196 1.00 0.00 N ATOM 132 CZ ARG A 9 5.743 5.502 -2.840 1.00 0.00 C ATOM 133 NH1 ARG A 9 6.487 5.552 -1.742 1.00 0.00 N ATOM 134 NH2 ARG A 9 5.597 6.590 -3.584 1.00 0.00 N ATOM 0 H ARG A 9 5.497 1.618 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 9 2.827 1.896 -0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.299 0.453 -1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.769 0.014 -2.627 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.832 1.703 -3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.401 2.398 -3.262 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.936 3.294 -1.411 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.290 2.802 -2.409 1.00 0.00 H new ATOM 0 HE ARG A 9 4.581 4.369 -4.046 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.603 4.718 -1.166 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.943 6.424 -1.474 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.026 6.557 -4.429 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.055 7.460 -3.311 1.00 0.00 H new ATOM 148 N LEU A 10 3.589 -0.890 0.543 1.00 0.00 N ATOM 149 CA LEU A 10 3.041 -2.109 1.117 1.00 0.00 C ATOM 150 C LEU A 10 1.841 -1.793 2.003 1.00 0.00 C ATOM 151 O LEU A 10 0.794 -2.433 1.903 1.00 0.00 O ATOM 152 CB LEU A 10 4.114 -2.834 1.930 1.00 0.00 C ATOM 153 CG LEU A 10 5.205 -3.515 1.102 1.00 0.00 C ATOM 154 CD1 LEU A 10 6.410 -3.846 1.971 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.661 -4.770 0.437 1.00 0.00 C ATOM 0 H LEU A 10 4.547 -0.685 0.826 1.00 0.00 H new ATOM 0 HA LEU A 10 2.711 -2.756 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.584 -2.117 2.603 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.630 -3.586 2.553 1.00 0.00 H new ATOM 0 HG LEU A 10 5.528 -2.825 0.322 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.175 -4.330 1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.813 -2.928 2.399 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.106 -4.517 2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.450 -5.243 -0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.311 -5.464 1.201 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.832 -4.504 -0.219 1.00 0.00 H new ATOM 167 N LEU A 11 2.002 -0.797 2.869 1.00 0.00 N ATOM 168 CA LEU A 11 0.936 -0.388 3.771 1.00 0.00 C ATOM 169 C LEU A 11 -0.225 0.225 2.998 1.00 0.00 C ATOM 170 O LEU A 11 -1.384 -0.130 3.213 1.00 0.00 O ATOM 171 CB LEU A 11 1.467 0.610 4.793 1.00 0.00 C ATOM 172 CG LEU A 11 0.747 0.603 6.143 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.750 0.796 5.953 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.034 -0.686 6.897 1.00 0.00 C ATOM 0 H LEU A 11 2.863 -0.259 2.963 1.00 0.00 H new ATOM 0 HA LEU A 11 0.572 -1.274 4.292 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.524 0.406 4.962 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.400 1.612 4.368 1.00 0.00 H new ATOM 0 HG LEU A 11 1.124 1.435 6.737 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.244 0.788 6.925 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.934 1.751 5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.146 -0.012 5.338 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.513 -0.671 7.854 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.689 -1.536 6.309 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.107 -0.776 7.069 1.00 0.00 H new ATOM 185 N ARG A 12 0.093 1.146 2.093 1.00 0.00 N ATOM 186 CA ARG A 12 -0.926 1.805 1.284 1.00 0.00 C ATOM 187 C ARG A 12 -1.633 0.799 0.382 1.00 0.00 C ATOM 188 O ARG A 12 -2.860 0.798 0.278 1.00 0.00 O ATOM 189 CB ARG A 12 -0.300 2.916 0.439 1.00 0.00 C ATOM 190 CG ARG A 12 -1.310 3.924 -0.084 1.00 0.00 C ATOM 191 CD ARG A 12 -0.810 4.611 -1.345 1.00 0.00 C ATOM 192 NE ARG A 12 -1.856 5.401 -1.989 1.00 0.00 N ATOM 193 CZ ARG A 12 -2.815 4.881 -2.752 1.00 0.00 C ATOM 194 NH1 ARG A 12 -2.863 3.572 -2.969 1.00 0.00 N ATOM 195 NH2 ARG A 12 -3.728 5.671 -3.300 1.00 0.00 N ATOM 0 H ARG A 12 1.047 1.452 1.902 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.662 2.245 1.957 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.447 3.439 1.037 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.224 2.468 -0.405 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.254 3.420 -0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.511 4.671 0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.031 5.258 -1.096 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.440 3.861 -2.044 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.851 6.411 -1.846 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.163 2.960 -2.550 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.600 3.179 -3.554 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.696 6.677 -3.137 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.463 5.272 -3.885 1.00 0.00 H new ATOM 209 N MET A 13 -0.850 -0.061 -0.264 1.00 0.00 N ATOM 210 CA MET A 13 -1.402 -1.077 -1.154 1.00 0.00 C ATOM 211 C MET A 13 -2.401 -1.957 -0.411 1.00 0.00 C ATOM 212 O MET A 13 -3.562 -2.066 -0.806 1.00 0.00 O ATOM 213 CB MET A 13 -0.280 -1.938 -1.738 1.00 0.00 C ATOM 214 CG MET A 13 -0.761 -2.946 -2.769 1.00 0.00 C ATOM 215 SD MET A 13 -1.014 -4.588 -2.070 1.00 0.00 S ATOM 216 CE MET A 13 -1.666 -5.464 -3.490 1.00 0.00 C ATOM 0 H MET A 13 0.167 -0.074 -0.188 1.00 0.00 H new ATOM 0 HA MET A 13 -1.921 -0.572 -1.969 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.464 -1.288 -2.198 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.218 -2.470 -0.927 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.695 -2.594 -3.207 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.033 -3.008 -3.578 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.873 -6.498 -3.216 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.587 -4.985 -3.822 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.935 -5.442 -4.298 1.00 0.00 H new ATOM 226 N SER A 14 -1.943 -2.577 0.672 1.00 0.00 N ATOM 227 CA SER A 14 -2.799 -3.439 1.475 1.00 0.00 C ATOM 228 C SER A 14 -3.937 -2.636 2.094 1.00 0.00 C ATOM 229 O SER A 14 -5.035 -3.152 2.305 1.00 0.00 O ATOM 230 CB SER A 14 -1.983 -4.126 2.572 1.00 0.00 C ATOM 231 OG SER A 14 -2.255 -5.516 2.616 1.00 0.00 O ATOM 0 H SER A 14 -0.985 -2.498 1.012 1.00 0.00 H new ATOM 0 HA SER A 14 -3.226 -4.202 0.824 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.920 -3.966 2.393 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.215 -3.676 3.537 1.00 0.00 H new ATOM 0 HG SER A 14 -1.720 -5.932 3.324 1.00 0.00 H new ATOM 237 N ALA A 15 -3.667 -1.365 2.380 1.00 0.00 N ATOM 238 CA ALA A 15 -4.665 -0.483 2.971 1.00 0.00 C ATOM 239 C ALA A 15 -5.906 -0.397 2.090 1.00 0.00 C ATOM 240 O ALA A 15 -6.989 -0.832 2.481 1.00 0.00 O ATOM 241 CB ALA A 15 -4.076 0.903 3.194 1.00 0.00 C ATOM 0 H ALA A 15 -2.763 -0.924 2.211 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.961 -0.899 3.934 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.832 1.553 3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.221 0.831 3.866 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.753 1.319 2.240 1.00 0.00 H new ATOM 247 N TYR A 16 -5.739 0.163 0.896 1.00 0.00 N ATOM 248 CA TYR A 16 -6.845 0.300 -0.043 1.00 0.00 C ATOM 249 C TYR A 16 -7.363 -1.070 -0.467 1.00 0.00 C ATOM 250 O TYR A 16 -8.553 -1.241 -0.732 1.00 0.00 O ATOM 251 CB TYR A 16 -6.403 1.095 -1.272 1.00 0.00 C ATOM 252 CG TYR A 16 -7.543 1.467 -2.194 1.00 0.00 C ATOM 253 CD1 TYR A 16 -8.102 0.528 -3.052 1.00 0.00 C ATOM 254 CD2 TYR A 16 -8.059 2.756 -2.206 1.00 0.00 C ATOM 255 CE1 TYR A 16 -9.144 0.864 -3.896 1.00 0.00 C ATOM 256 CE2 TYR A 16 -9.101 3.100 -3.047 1.00 0.00 C ATOM 257 CZ TYR A 16 -9.639 2.151 -3.889 1.00 0.00 C ATOM 258 OH TYR A 16 -10.677 2.489 -4.728 1.00 0.00 O ATOM 0 H TYR A 16 -4.849 0.529 0.557 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.651 0.838 0.455 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.900 2.005 -0.944 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.672 0.510 -1.830 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.716 -0.481 -3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.639 3.502 -1.548 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.568 0.123 -4.557 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.491 4.107 -3.044 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.908 3.433 -4.599 1.00 0.00 H new ATOM 268 N ALA A 17 -6.460 -2.043 -0.527 1.00 0.00 N ATOM 269 CA ALA A 17 -6.821 -3.400 -0.916 1.00 0.00 C ATOM 270 C ALA A 17 -7.799 -4.014 0.079 1.00 0.00 C ATOM 271 O ALA A 17 -8.902 -4.418 -0.287 1.00 0.00 O ATOM 272 CB ALA A 17 -5.574 -4.263 -1.034 1.00 0.00 C ATOM 0 H ALA A 17 -5.471 -1.916 -0.311 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.313 -3.355 -1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.858 -5.274 -1.325 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.910 -3.841 -1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.060 -4.293 -0.073 1.00 0.00 H new ATOM 278 N ALA A 18 -7.386 -4.080 1.341 1.00 0.00 N ATOM 279 CA ALA A 18 -8.224 -4.644 2.392 1.00 0.00 C ATOM 280 C ALA A 18 -9.537 -3.879 2.517 1.00 0.00 C ATOM 281 O ALA A 18 -10.604 -4.476 2.658 1.00 0.00 O ATOM 282 CB ALA A 18 -7.480 -4.639 3.719 1.00 0.00 C ATOM 0 H ALA A 18 -6.475 -3.749 1.660 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.458 -5.674 2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.117 -5.063 4.495 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.572 -5.235 3.629 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.217 -3.615 3.985 1.00 0.00 H new ATOM 288 N LYS A 19 -9.451 -2.553 2.463 1.00 0.00 N ATOM 289 CA LYS A 19 -10.633 -1.707 2.568 1.00 0.00 C ATOM 290 C LYS A 19 -11.595 -1.973 1.415 1.00 0.00 C ATOM 291 O LYS A 19 -12.768 -2.279 1.629 1.00 0.00 O ATOM 292 CB LYS A 19 -10.231 -0.231 2.584 1.00 0.00 C ATOM 293 CG LYS A 19 -11.306 0.687 3.140 1.00 0.00 C ATOM 294 CD LYS A 19 -10.849 2.137 3.151 1.00 0.00 C ATOM 295 CE LYS A 19 -10.983 2.774 1.777 1.00 0.00 C ATOM 296 NZ LYS A 19 -11.041 4.260 1.857 1.00 0.00 N ATOM 0 H LYS A 19 -8.575 -2.043 2.347 1.00 0.00 H new ATOM 0 HA LYS A 19 -11.140 -1.947 3.503 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.325 -0.117 3.178 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.988 0.082 1.568 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.211 0.594 2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.562 0.377 4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.440 2.700 3.873 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.811 2.190 3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.139 2.477 1.155 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.884 2.401 1.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.132 4.656 0.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.861 4.545 2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.170 4.618 2.298 1.00 0.00 H new ATOM 310 N ARG A 20 -11.089 -1.856 0.191 1.00 0.00 N ATOM 311 CA ARG A 20 -11.901 -2.085 -0.998 1.00 0.00 C ATOM 312 C ARG A 20 -13.090 -1.130 -1.040 1.00 0.00 C ATOM 313 O ARG A 20 -13.489 -0.574 -0.017 1.00 0.00 O ATOM 314 CB ARG A 20 -12.389 -3.535 -1.029 1.00 0.00 C ATOM 315 CG ARG A 20 -13.269 -3.859 -2.226 1.00 0.00 C ATOM 316 CD ARG A 20 -13.321 -5.355 -2.491 1.00 0.00 C ATOM 317 NE ARG A 20 -13.142 -5.667 -3.907 1.00 0.00 N ATOM 318 CZ ARG A 20 -14.107 -5.561 -4.818 1.00 0.00 C ATOM 319 NH1 ARG A 20 -15.319 -5.150 -4.466 1.00 0.00 N ATOM 320 NH2 ARG A 20 -13.860 -5.868 -6.084 1.00 0.00 N ATOM 0 H ARG A 20 -10.120 -1.604 -0.003 1.00 0.00 H new ATOM 0 HA ARG A 20 -11.282 -1.897 -1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -11.525 -4.200 -1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.945 -3.742 -0.114 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.277 -3.485 -2.050 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.888 -3.345 -3.109 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.546 -5.853 -1.909 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.278 -5.750 -2.151 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.223 -5.985 -4.216 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.515 -4.913 -3.493 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -16.055 -5.071 -5.168 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.931 -6.185 -6.360 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.599 -5.787 -6.782 1.00 0.00 H new ATOM 334 N GLN A 21 -13.652 -0.945 -2.230 1.00 0.00 N ATOM 335 CA GLN A 21 -14.796 -0.057 -2.405 1.00 0.00 C ATOM 336 C GLN A 21 -15.981 -0.526 -1.567 1.00 0.00 C ATOM 337 O GLN A 21 -16.268 0.035 -0.510 1.00 0.00 O ATOM 338 CB GLN A 21 -15.190 0.015 -3.883 1.00 0.00 C ATOM 339 CG GLN A 21 -14.898 1.361 -4.525 1.00 0.00 C ATOM 340 CD GLN A 21 -15.860 2.443 -4.073 1.00 0.00 C ATOM 341 OE1 GLN A 21 -16.395 2.391 -2.966 1.00 0.00 O ATOM 342 NE2 GLN A 21 -16.083 3.432 -4.930 1.00 0.00 N ATOM 0 H GLN A 21 -13.334 -1.398 -3.087 1.00 0.00 H new ATOM 0 HA GLN A 21 -14.510 0.939 -2.066 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -14.658 -0.763 -4.431 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -16.254 -0.200 -3.978 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -13.879 1.662 -4.283 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -14.952 1.262 -5.609 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -15.618 3.435 -5.838 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -16.720 4.189 -4.681 1.00 0.00 H new ATOM 351 N ALA A 22 -16.664 -1.557 -2.048 1.00 0.00 N ATOM 352 CA ALA A 22 -17.819 -2.105 -1.347 1.00 0.00 C ATOM 353 C ALA A 22 -17.437 -2.584 0.050 1.00 0.00 C ATOM 354 O ALA A 22 -16.412 -3.239 0.234 1.00 0.00 O ATOM 355 CB ALA A 22 -18.430 -3.244 -2.149 1.00 0.00 C ATOM 0 H ALA A 22 -16.438 -2.031 -2.922 1.00 0.00 H new ATOM 0 HA ALA A 22 -18.559 -1.312 -1.240 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -19.291 -3.644 -1.614 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -18.748 -2.873 -3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -17.689 -4.032 -2.285 1.00 0.00 H new ATOM 361 N SER A 23 -18.269 -2.251 1.032 1.00 0.00 N ATOM 362 CA SER A 23 -18.018 -2.646 2.413 1.00 0.00 C ATOM 363 C SER A 23 -19.279 -2.502 3.258 1.00 0.00 C ATOM 364 O SER A 23 -19.551 -1.376 3.726 1.00 0.00 O ATOM 365 CB SER A 23 -16.890 -1.803 3.010 1.00 0.00 C ATOM 366 OG SER A 23 -16.430 -2.356 4.230 1.00 0.00 O ATOM 367 OXT SER A 23 -19.985 -3.515 3.444 1.00 0.00 O ATOM 0 H SER A 23 -19.122 -1.709 0.897 1.00 0.00 H new ATOM 0 HA SER A 23 -17.719 -3.694 2.416 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.064 -1.741 2.301 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.243 -0.785 3.179 1.00 0.00 H new ATOM 0 HG SER A 23 -15.708 -1.799 4.590 1.00 0.00 H new TER 373 SER A 23