USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 191 hydrogens (2 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 ALA N :NH3+ 167:sc= -0.0118 (180deg=-0.225) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0371 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -116:sc= -0.0053 (180deg=-0.0345) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.344 8.595 -11.253 1.00 0.00 N ATOM 2 CA ALA A 1 -8.338 7.469 -10.283 1.00 0.00 C ATOM 3 C ALA A 1 -7.503 6.304 -10.802 1.00 0.00 C ATOM 4 O ALA A 1 -7.785 5.143 -10.504 1.00 0.00 O ATOM 5 CB ALA A 1 -9.761 7.012 -9.998 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.083 9.277 -10.989 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.417 9.067 -11.242 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.535 8.230 -12.208 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.887 7.822 -9.356 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.742 6.187 -9.286 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.332 7.840 -9.579 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.229 6.681 -10.925 1.00 0.00 H new ATOM 13 N LYS A 2 -6.473 6.620 -11.580 1.00 0.00 N ATOM 14 CA LYS A 2 -5.596 5.598 -12.141 1.00 0.00 C ATOM 15 C LYS A 2 -4.313 5.454 -11.322 1.00 0.00 C ATOM 16 O LYS A 2 -3.486 4.586 -11.600 1.00 0.00 O ATOM 17 CB LYS A 2 -5.250 5.935 -13.593 1.00 0.00 C ATOM 18 CG LYS A 2 -4.686 4.759 -14.372 1.00 0.00 C ATOM 19 CD LYS A 2 -4.122 5.199 -15.714 1.00 0.00 C ATOM 20 CE LYS A 2 -2.890 4.392 -16.092 1.00 0.00 C ATOM 21 NZ LYS A 2 -3.207 3.327 -17.083 1.00 0.00 N ATOM 0 H LYS A 2 -6.225 7.576 -11.837 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.129 4.648 -12.108 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.146 6.298 -14.097 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.526 6.749 -13.606 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.903 4.276 -13.788 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.469 4.017 -14.531 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.884 5.085 -16.485 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.866 6.258 -15.673 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.132 5.058 -16.505 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.463 3.940 -15.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.341 2.800 -17.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.911 2.676 -16.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.590 3.760 -17.947 1.00 0.00 H new ATOM 35 N LYS A 3 -4.151 6.306 -10.313 1.00 0.00 N ATOM 36 CA LYS A 3 -2.967 6.264 -9.461 1.00 0.00 C ATOM 37 C LYS A 3 -3.289 5.657 -8.111 1.00 0.00 C ATOM 38 O LYS A 3 -2.735 6.057 -7.088 1.00 0.00 O ATOM 39 CB LYS A 3 -2.378 7.664 -9.286 1.00 0.00 C ATOM 40 CG LYS A 3 -3.298 8.623 -8.548 1.00 0.00 C ATOM 41 CD LYS A 3 -2.858 10.067 -8.727 1.00 0.00 C ATOM 42 CE LYS A 3 -1.979 10.528 -7.575 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.406 11.880 -7.820 1.00 0.00 N ATOM 0 H LYS A 3 -4.823 7.032 -10.066 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.226 5.633 -9.951 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.436 7.588 -8.743 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.148 8.078 -10.268 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.318 8.504 -8.914 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.309 8.374 -7.487 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.313 10.169 -9.665 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.735 10.710 -8.797 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.564 10.543 -6.655 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.170 9.812 -7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.813 12.158 -7.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.827 11.860 -8.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.177 12.568 -7.936 1.00 0.00 H new ATOM 57 N VAL A 4 -4.139 4.640 -8.127 1.00 0.00 N ATOM 58 CA VAL A 4 -4.471 3.924 -6.905 1.00 0.00 C ATOM 59 C VAL A 4 -3.212 3.220 -6.417 1.00 0.00 C ATOM 60 O VAL A 4 -3.128 2.750 -5.283 1.00 0.00 O ATOM 61 CB VAL A 4 -5.590 2.889 -7.129 1.00 0.00 C ATOM 62 CG1 VAL A 4 -6.053 2.306 -5.802 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.755 3.516 -7.880 1.00 0.00 C ATOM 0 H VAL A 4 -4.607 4.295 -8.965 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.836 4.637 -6.166 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.191 2.076 -7.736 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.843 1.577 -5.981 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.214 1.817 -5.307 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.434 3.105 -5.166 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.536 2.770 -8.029 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.155 4.349 -7.302 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.411 3.879 -8.848 1.00 0.00 H new ATOM 73 N PHE A 5 -2.227 3.181 -7.316 1.00 0.00 N ATOM 74 CA PHE A 5 -0.930 2.582 -7.072 1.00 0.00 C ATOM 75 C PHE A 5 -0.369 2.982 -5.718 1.00 0.00 C ATOM 76 O PHE A 5 0.399 2.244 -5.102 1.00 0.00 O ATOM 77 CB PHE A 5 0.015 3.017 -8.195 1.00 0.00 C ATOM 78 CG PHE A 5 1.344 2.317 -8.179 1.00 0.00 C ATOM 79 CD1 PHE A 5 1.522 1.125 -8.862 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.415 2.852 -7.481 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.743 0.478 -8.849 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.639 2.210 -7.464 1.00 0.00 C ATOM 83 CZ PHE A 5 3.803 1.022 -8.149 1.00 0.00 C ATOM 0 H PHE A 5 -2.319 3.576 -8.252 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.034 1.497 -7.060 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.469 2.835 -9.155 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.181 4.092 -8.121 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.697 0.696 -9.411 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.292 3.781 -6.944 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.869 -0.451 -9.385 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.466 2.637 -6.916 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.759 0.519 -8.138 1.00 0.00 H new ATOM 93 N LYS A 6 -0.771 4.149 -5.263 1.00 0.00 N ATOM 94 CA LYS A 6 -0.328 4.663 -3.975 1.00 0.00 C ATOM 95 C LYS A 6 -0.912 3.824 -2.848 1.00 0.00 C ATOM 96 O LYS A 6 -0.229 3.514 -1.872 1.00 0.00 O ATOM 97 CB LYS A 6 -0.739 6.128 -3.811 1.00 0.00 C ATOM 98 CG LYS A 6 0.303 6.976 -3.099 1.00 0.00 C ATOM 99 CD LYS A 6 -0.345 8.005 -2.186 1.00 0.00 C ATOM 100 CE LYS A 6 0.693 8.753 -1.365 1.00 0.00 C ATOM 101 NZ LYS A 6 0.986 8.062 -0.078 1.00 0.00 N ATOM 0 H LYS A 6 -1.408 4.767 -5.766 1.00 0.00 H new ATOM 0 HA LYS A 6 0.760 4.603 -3.933 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.932 6.555 -4.795 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.675 6.174 -3.254 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.960 6.332 -2.515 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.926 7.483 -3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.918 8.714 -2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.050 7.509 -1.519 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.612 8.850 -1.943 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.337 9.763 -1.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.698 8.603 0.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.114 7.992 0.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.350 7.107 -0.272 1.00 0.00 H new ATOM 115 N ARG A 7 -2.176 3.445 -2.999 1.00 0.00 N ATOM 116 CA ARG A 7 -2.843 2.623 -2.002 1.00 0.00 C ATOM 117 C ARG A 7 -2.131 1.282 -1.873 1.00 0.00 C ATOM 118 O ARG A 7 -2.069 0.700 -0.791 1.00 0.00 O ATOM 119 CB ARG A 7 -4.309 2.406 -2.378 1.00 0.00 C ATOM 120 CG ARG A 7 -5.281 3.208 -1.527 1.00 0.00 C ATOM 121 CD ARG A 7 -5.865 4.381 -2.298 1.00 0.00 C ATOM 122 NE ARG A 7 -5.184 5.635 -1.985 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.702 6.839 -2.219 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.904 6.956 -2.768 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.015 7.928 -1.904 1.00 0.00 N ATOM 0 H ARG A 7 -2.756 3.694 -3.800 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.806 3.140 -1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.450 2.673 -3.425 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.546 1.346 -2.285 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.087 2.559 -1.185 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.769 3.575 -0.638 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.790 4.185 -3.368 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.925 4.476 -2.065 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.257 5.585 -1.562 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.436 6.121 -3.013 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.296 7.881 -2.945 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.090 7.843 -1.483 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.411 8.851 -2.083 1.00 0.00 H new ATOM 139 N LEU A 8 -1.584 0.803 -2.989 1.00 0.00 N ATOM 140 CA LEU A 8 -0.865 -0.462 -2.998 1.00 0.00 C ATOM 141 C LEU A 8 0.355 -0.380 -2.093 1.00 0.00 C ATOM 142 O LEU A 8 0.656 -1.317 -1.353 1.00 0.00 O ATOM 143 CB LEU A 8 -0.442 -0.828 -4.422 1.00 0.00 C ATOM 144 CG LEU A 8 -1.497 -1.577 -5.239 1.00 0.00 C ATOM 145 CD1 LEU A 8 -1.492 -1.101 -6.684 1.00 0.00 C ATOM 146 CD2 LEU A 8 -1.258 -3.078 -5.170 1.00 0.00 C ATOM 0 H LEU A 8 -1.627 1.272 -3.894 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.530 -1.240 -2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.176 0.087 -4.952 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.458 -1.440 -4.371 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.477 -1.365 -4.812 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.249 -1.645 -7.249 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.712 -0.034 -6.716 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.511 -1.282 -7.123 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.018 -3.595 -5.757 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.271 -3.308 -5.571 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.314 -3.408 -4.133 1.00 0.00 H new ATOM 158 N GLU A 9 1.049 0.753 -2.143 1.00 0.00 N ATOM 159 CA GLU A 9 2.225 0.955 -1.310 1.00 0.00 C ATOM 160 C GLU A 9 1.814 1.065 0.151 1.00 0.00 C ATOM 161 O GLU A 9 2.550 0.653 1.047 1.00 0.00 O ATOM 162 CB GLU A 9 2.986 2.209 -1.747 1.00 0.00 C ATOM 163 CG GLU A 9 4.468 1.969 -1.983 1.00 0.00 C ATOM 164 CD GLU A 9 5.239 1.776 -0.692 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.409 2.764 0.052 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.674 0.635 -0.425 1.00 0.00 O ATOM 0 H GLU A 9 0.817 1.540 -2.749 1.00 0.00 H new ATOM 0 HA GLU A 9 2.887 0.097 -1.426 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.538 2.595 -2.663 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.868 2.980 -0.985 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.594 1.088 -2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.887 2.814 -2.529 1.00 0.00 H new ATOM 173 N LYS A 10 0.622 1.607 0.382 1.00 0.00 N ATOM 174 CA LYS A 10 0.105 1.748 1.733 1.00 0.00 C ATOM 175 C LYS A 10 -0.242 0.378 2.299 1.00 0.00 C ATOM 176 O LYS A 10 -0.124 0.141 3.501 1.00 0.00 O ATOM 177 CB LYS A 10 -1.127 2.657 1.745 1.00 0.00 C ATOM 178 CG LYS A 10 -0.985 3.859 2.664 1.00 0.00 C ATOM 179 CD LYS A 10 -2.304 4.207 3.335 1.00 0.00 C ATOM 180 CE LYS A 10 -2.087 4.769 4.731 1.00 0.00 C ATOM 181 NZ LYS A 10 -1.941 6.251 4.716 1.00 0.00 N ATOM 0 H LYS A 10 0.000 1.954 -0.348 1.00 0.00 H new ATOM 0 HA LYS A 10 0.873 2.205 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.321 3.006 0.731 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.995 2.075 2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.233 3.650 3.425 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.630 4.716 2.092 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.841 4.935 2.728 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.930 3.317 3.393 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.927 4.493 5.368 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.195 4.321 5.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.795 6.595 5.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.124 6.513 4.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.802 6.681 4.322 1.00 0.00 H new ATOM 195 N LEU A 11 -0.656 -0.528 1.417 1.00 0.00 N ATOM 196 CA LEU A 11 -1.004 -1.881 1.826 1.00 0.00 C ATOM 197 C LEU A 11 0.243 -2.649 2.238 1.00 0.00 C ATOM 198 O LEU A 11 0.169 -3.621 2.990 1.00 0.00 O ATOM 199 CB LEU A 11 -1.732 -2.614 0.698 1.00 0.00 C ATOM 200 CG LEU A 11 -2.911 -3.481 1.145 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.995 -2.623 1.779 1.00 0.00 C ATOM 202 CD2 LEU A 11 -3.471 -4.265 -0.033 1.00 0.00 C ATOM 0 H LEU A 11 -0.758 -0.348 0.418 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.673 -1.818 2.684 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.094 -1.877 -0.019 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.015 -3.245 0.173 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.554 -4.190 1.892 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.825 -3.257 2.091 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.588 -2.105 2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.350 -1.891 1.054 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.309 -4.876 0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.812 -3.572 -0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.694 -4.909 -0.444 1.00 0.00 H new ATOM 214 N PHE A 12 1.389 -2.196 1.751 1.00 0.00 N ATOM 215 CA PHE A 12 2.659 -2.827 2.077 1.00 0.00 C ATOM 216 C PHE A 12 3.057 -2.491 3.507 1.00 0.00 C ATOM 217 O PHE A 12 3.565 -3.341 4.238 1.00 0.00 O ATOM 218 CB PHE A 12 3.750 -2.376 1.105 1.00 0.00 C ATOM 219 CG PHE A 12 4.718 -3.465 0.741 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.262 -4.721 0.376 1.00 0.00 C ATOM 221 CD2 PHE A 12 6.084 -3.233 0.764 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.150 -5.726 0.040 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.977 -4.233 0.430 1.00 0.00 C ATOM 224 CZ PHE A 12 6.509 -5.481 0.067 1.00 0.00 C ATOM 0 H PHE A 12 1.465 -1.392 1.128 1.00 0.00 H new ATOM 0 HA PHE A 12 2.543 -3.907 1.986 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.282 -1.999 0.196 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.300 -1.546 1.549 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.200 -4.918 0.354 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.455 -2.259 1.046 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.782 -6.701 -0.243 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.039 -4.039 0.453 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.205 -6.264 -0.195 1.00 0.00 H new ATOM 234 N SER A 13 2.807 -1.248 3.907 1.00 0.00 N ATOM 235 CA SER A 13 3.124 -0.811 5.258 1.00 0.00 C ATOM 236 C SER A 13 2.272 -1.573 6.263 1.00 0.00 C ATOM 237 O SER A 13 2.697 -1.824 7.391 1.00 0.00 O ATOM 238 CB SER A 13 2.893 0.694 5.404 1.00 0.00 C ATOM 239 OG SER A 13 3.095 1.364 4.171 1.00 0.00 O ATOM 0 H SER A 13 2.388 -0.530 3.316 1.00 0.00 H new ATOM 0 HA SER A 13 4.176 -1.018 5.454 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.879 0.877 5.759 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.571 1.098 6.156 1.00 0.00 H new ATOM 0 HG SER A 13 2.939 2.324 4.291 1.00 0.00 H new ATOM 245 N LYS A 14 1.070 -1.953 5.838 1.00 0.00 N ATOM 246 CA LYS A 14 0.164 -2.703 6.695 1.00 0.00 C ATOM 247 C LYS A 14 0.744 -4.080 6.994 1.00 0.00 C ATOM 248 O LYS A 14 0.517 -4.641 8.066 1.00 0.00 O ATOM 249 CB LYS A 14 -1.208 -2.840 6.030 1.00 0.00 C ATOM 250 CG LYS A 14 -2.261 -1.913 6.614 1.00 0.00 C ATOM 251 CD LYS A 14 -2.935 -2.531 7.829 1.00 0.00 C ATOM 252 CE LYS A 14 -4.428 -2.249 7.842 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.771 -1.113 8.742 1.00 0.00 N ATOM 0 H LYS A 14 0.704 -1.753 4.907 1.00 0.00 H new ATOM 0 HA LYS A 14 0.043 -2.161 7.633 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.108 -2.637 4.964 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.549 -3.871 6.127 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.799 -0.967 6.895 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.011 -1.689 5.855 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.767 -3.608 7.831 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.481 -2.136 8.738 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.764 -2.024 6.830 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.963 -3.142 8.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.798 -0.953 8.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.474 -1.337 9.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.281 -0.254 8.420 1.00 0.00 H new ATOM 267 N ILE A 15 1.502 -4.617 6.041 1.00 0.00 N ATOM 268 CA ILE A 15 2.122 -5.924 6.210 1.00 0.00 C ATOM 269 C ILE A 15 3.159 -5.884 7.324 1.00 0.00 C ATOM 270 O ILE A 15 3.267 -6.819 8.118 1.00 0.00 O ATOM 271 CB ILE A 15 2.791 -6.408 4.909 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.801 -6.346 3.745 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.325 -7.823 5.080 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.423 -6.667 2.403 1.00 0.00 C ATOM 0 H ILE A 15 1.700 -4.167 5.147 1.00 0.00 H new ATOM 0 HA ILE A 15 1.329 -6.625 6.473 1.00 0.00 H new ATOM 0 HB ILE A 15 3.629 -5.748 4.685 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.986 -7.044 3.935 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.363 -5.349 3.704 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.794 -8.149 4.152 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.061 -7.840 5.884 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.503 -8.495 5.327 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.662 -6.604 1.625 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.219 -5.953 2.191 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.836 -7.675 2.425 1.00 0.00 H new ATOM 286 N TRP A 16 3.916 -4.792 7.387 1.00 0.00 N ATOM 287 CA TRP A 16 4.934 -4.636 8.418 1.00 0.00 C ATOM 288 C TRP A 16 4.290 -4.367 9.773 1.00 0.00 C ATOM 289 O TRP A 16 4.924 -4.519 10.817 1.00 0.00 O ATOM 290 CB TRP A 16 5.899 -3.505 8.054 1.00 0.00 C ATOM 291 CG TRP A 16 7.219 -3.993 7.541 1.00 0.00 C ATOM 292 CD1 TRP A 16 8.454 -3.508 7.864 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.437 -5.062 6.614 1.00 0.00 C ATOM 294 NE1 TRP A 16 9.426 -4.210 7.194 1.00 0.00 N ATOM 295 CE2 TRP A 16 8.827 -5.169 6.420 1.00 0.00 C ATOM 296 CE3 TRP A 16 6.592 -5.939 5.928 1.00 0.00 C ATOM 297 CZ2 TRP A 16 9.390 -6.118 5.570 1.00 0.00 C ATOM 298 CZ3 TRP A 16 7.152 -6.881 5.085 1.00 0.00 C ATOM 299 CH2 TRP A 16 8.539 -6.964 4.913 1.00 0.00 C ATOM 0 H TRP A 16 3.844 -4.007 6.740 1.00 0.00 H new ATOM 0 HA TRP A 16 5.499 -5.566 8.483 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.436 -2.871 7.298 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.066 -2.883 8.933 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.639 -2.692 8.547 1.00 0.00 H new ATOM 0 HE1 TRP A 16 10.430 -4.044 7.262 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.521 -5.882 6.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.459 -6.184 5.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.509 -7.564 4.550 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.946 -7.711 4.248 1.00 0.00 H new ATOM 310 N ASN A 17 3.022 -3.980 9.744 1.00 0.00 N ATOM 311 CA ASN A 17 2.277 -3.702 10.963 1.00 0.00 C ATOM 312 C ASN A 17 1.689 -4.992 11.525 1.00 0.00 C ATOM 313 O ASN A 17 1.548 -5.147 12.738 1.00 0.00 O ATOM 314 CB ASN A 17 1.162 -2.690 10.687 1.00 0.00 C ATOM 315 CG ASN A 17 1.254 -1.470 11.583 1.00 0.00 C ATOM 316 OD1 ASN A 17 0.776 -1.481 12.717 1.00 0.00 O ATOM 317 ND2 ASN A 17 1.869 -0.409 11.075 1.00 0.00 N ATOM 0 H ASN A 17 2.486 -3.851 8.885 1.00 0.00 H new ATOM 0 HA ASN A 17 2.959 -3.276 11.699 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.210 -2.376 9.644 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.195 -3.171 10.831 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.960 0.442 11.630 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.250 -0.445 10.130 1.00 0.00 H new ATOM 324 N ASP A 18 1.354 -5.917 10.630 1.00 0.00 N ATOM 325 CA ASP A 18 0.787 -7.199 11.030 1.00 0.00 C ATOM 326 C ASP A 18 1.889 -8.195 11.379 1.00 0.00 C ATOM 327 O ASP A 18 1.682 -9.109 12.178 1.00 0.00 O ATOM 328 CB ASP A 18 -0.092 -7.762 9.912 1.00 0.00 C ATOM 329 CG ASP A 18 -1.362 -8.401 10.440 1.00 0.00 C ATOM 330 OD1 ASP A 18 -1.259 -9.403 11.179 1.00 0.00 O ATOM 331 OD2 ASP A 18 -2.459 -7.899 10.116 1.00 0.00 O ATOM 0 H ASP A 18 1.466 -5.802 9.623 1.00 0.00 H new ATOM 0 HA ASP A 18 0.174 -7.038 11.917 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.352 -6.961 9.220 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.475 -8.501 9.345 1.00 0.00 H new ATOM 336 N LYS A 19 3.061 -8.014 10.776 1.00 0.00 N ATOM 337 CA LYS A 19 4.192 -8.899 11.026 1.00 0.00 C ATOM 338 C LYS A 19 4.770 -8.663 12.418 1.00 0.00 C ATOM 339 O LYS A 19 4.815 -7.532 12.900 1.00 0.00 O ATOM 340 CB LYS A 19 5.277 -8.688 9.968 1.00 0.00 C ATOM 341 CG LYS A 19 6.047 -9.953 9.627 1.00 0.00 C ATOM 342 CD LYS A 19 7.408 -9.632 9.031 1.00 0.00 C ATOM 343 CE LYS A 19 8.504 -9.692 10.083 1.00 0.00 C ATOM 344 NZ LYS A 19 8.787 -8.353 10.668 1.00 0.00 N ATOM 0 H LYS A 19 3.251 -7.263 10.112 1.00 0.00 H new ATOM 0 HA LYS A 19 3.835 -9.927 10.969 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.817 -8.297 9.061 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.977 -7.931 10.323 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.175 -10.556 10.526 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.471 -10.552 8.921 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.631 -10.337 8.230 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.385 -8.638 8.584 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.209 -10.379 10.876 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.414 -10.093 9.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.760 -8.070 10.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.121 -7.656 10.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.678 -8.396 11.701 1.00 0.00 H new HETATM 358 N NH2 A 20 5.213 -9.737 13.062 1.00 0.00 N TER 361 NH2 A 20