USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 183 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= -0.0178 (180deg=-0.2) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0497) 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 11 SER OG : rot -50:sc= 1.02 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0202 X(o=-0.02,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.306) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.526 6.373 9.285 1.00 0.00 N ATOM 2 CA ALA A 1 -11.002 5.392 8.300 1.00 0.00 C ATOM 3 C ALA A 1 -10.348 6.101 7.119 1.00 0.00 C ATOM 4 O ALA A 1 -10.388 5.613 5.989 1.00 0.00 O ATOM 5 CB ALA A 1 -12.121 4.483 7.815 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.152 5.888 9.959 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.733 6.806 9.799 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.061 7.113 8.787 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.244 4.785 8.795 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.723 3.769 7.094 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.545 3.944 8.662 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.898 5.083 7.341 1.00 0.00 H new ATOM 13 N LYS A 2 -9.748 7.256 7.387 1.00 0.00 N ATOM 14 CA LYS A 2 -9.086 8.033 6.345 1.00 0.00 C ATOM 15 C LYS A 2 -7.576 7.807 6.367 1.00 0.00 C ATOM 16 O LYS A 2 -6.808 8.646 5.895 1.00 0.00 O ATOM 17 CB LYS A 2 -9.391 9.521 6.520 1.00 0.00 C ATOM 18 CG LYS A 2 -8.857 10.103 7.818 1.00 0.00 C ATOM 19 CD LYS A 2 -8.754 11.618 7.749 1.00 0.00 C ATOM 20 CE LYS A 2 -7.510 12.124 8.461 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.098 13.470 7.973 1.00 0.00 N ATOM 0 H LYS A 2 -9.706 7.675 8.316 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.470 7.699 5.381 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.964 10.072 5.682 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.470 9.669 6.482 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.512 9.819 8.642 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.875 9.680 8.031 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.732 11.935 6.706 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.640 12.065 8.200 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.699 12.169 9.534 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.693 11.418 8.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.246 13.779 8.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.893 13.422 6.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.867 14.150 8.140 1.00 0.00 H new ATOM 35 N LYS A 3 -7.156 6.670 6.915 1.00 0.00 N ATOM 36 CA LYS A 3 -5.736 6.341 6.993 1.00 0.00 C ATOM 37 C LYS A 3 -5.485 4.880 6.652 1.00 0.00 C ATOM 38 O LYS A 3 -4.371 4.385 6.823 1.00 0.00 O ATOM 39 CB LYS A 3 -5.189 6.658 8.385 1.00 0.00 C ATOM 40 CG LYS A 3 -3.729 7.080 8.383 1.00 0.00 C ATOM 41 CD LYS A 3 -3.301 7.608 9.743 1.00 0.00 C ATOM 42 CE LYS A 3 -3.825 9.014 9.984 1.00 0.00 C ATOM 43 NZ LYS A 3 -3.073 10.030 9.197 1.00 0.00 N ATOM 0 H LYS A 3 -7.776 5.963 7.310 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.214 6.954 6.258 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.788 7.453 8.829 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.304 5.780 9.020 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.104 6.231 8.108 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.572 7.849 7.627 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.668 6.943 10.525 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.213 7.608 9.809 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.881 9.058 9.718 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.753 9.251 11.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.356 10.984 9.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.053 9.905 9.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.285 9.912 8.186 1.00 0.00 H new ATOM 57 N VAL A 4 -6.498 4.198 6.115 1.00 0.00 N ATOM 58 CA VAL A 4 -6.321 2.812 5.701 1.00 0.00 C ATOM 59 C VAL A 4 -5.186 2.754 4.687 1.00 0.00 C ATOM 60 O VAL A 4 -4.593 1.705 4.439 1.00 0.00 O ATOM 61 CB VAL A 4 -7.603 2.225 5.079 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.446 0.731 4.837 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.807 2.506 5.967 1.00 0.00 C ATOM 0 H VAL A 4 -7.432 4.577 5.960 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.087 2.215 6.582 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.770 2.709 4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.362 0.335 4.398 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.613 0.558 4.156 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.251 0.228 5.784 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.702 2.084 5.511 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.651 2.053 6.946 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.932 3.583 6.081 1.00 0.00 H new ATOM 73 N PHE A 5 -4.884 3.929 4.134 1.00 0.00 N ATOM 74 CA PHE A 5 -3.815 4.112 3.170 1.00 0.00 C ATOM 75 C PHE A 5 -2.577 3.324 3.564 1.00 0.00 C ATOM 76 O PHE A 5 -1.817 2.867 2.714 1.00 0.00 O ATOM 77 CB PHE A 5 -3.479 5.599 3.091 1.00 0.00 C ATOM 78 CG PHE A 5 -2.675 5.977 1.880 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.105 5.625 0.610 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.491 6.683 2.011 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.367 5.971 -0.506 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.749 7.032 0.898 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.188 6.675 -0.362 1.00 0.00 C ATOM 0 H PHE A 5 -5.387 4.789 4.351 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.147 3.745 2.199 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.406 6.172 3.093 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.926 5.885 3.986 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.027 5.074 0.491 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.143 6.964 2.994 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.712 5.691 -1.490 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.173 7.583 1.014 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.610 6.946 -1.233 1.00 0.00 H new ATOM 93 N LYS A 6 -2.392 3.172 4.862 1.00 0.00 N ATOM 94 CA LYS A 6 -1.254 2.435 5.391 1.00 0.00 C ATOM 95 C LYS A 6 -1.306 0.990 4.922 1.00 0.00 C ATOM 96 O LYS A 6 -0.331 0.467 4.383 1.00 0.00 O ATOM 97 CB LYS A 6 -1.234 2.499 6.921 1.00 0.00 C ATOM 98 CG LYS A 6 0.047 3.088 7.488 1.00 0.00 C ATOM 99 CD LYS A 6 1.043 2.001 7.860 1.00 0.00 C ATOM 100 CE LYS A 6 2.468 2.404 7.510 1.00 0.00 C ATOM 101 NZ LYS A 6 3.180 1.331 6.761 1.00 0.00 N ATOM 0 H LYS A 6 -3.017 3.550 5.574 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.338 2.894 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.080 3.095 7.263 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.370 1.494 7.320 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.496 3.759 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.185 3.687 8.369 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.975 1.794 8.928 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.787 1.078 7.339 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.451 3.315 6.911 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.015 2.633 8.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.147 1.644 6.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.219 0.469 7.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.672 1.130 5.876 1.00 0.00 H new ATOM 115 N ARG A 7 -2.458 0.353 5.106 1.00 0.00 N ATOM 116 CA ARG A 7 -2.629 -1.025 4.671 1.00 0.00 C ATOM 117 C ARG A 7 -2.515 -1.093 3.158 1.00 0.00 C ATOM 118 O ARG A 7 -1.937 -2.029 2.606 1.00 0.00 O ATOM 119 CB ARG A 7 -3.982 -1.573 5.125 1.00 0.00 C ATOM 120 CG ARG A 7 -3.957 -2.180 6.518 1.00 0.00 C ATOM 121 CD ARG A 7 -4.866 -3.395 6.614 1.00 0.00 C ATOM 122 NE ARG A 7 -4.730 -4.081 7.897 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.191 -5.307 8.134 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.816 -5.985 7.180 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.025 -5.857 9.329 1.00 0.00 N ATOM 0 H ARG A 7 -3.279 0.766 5.549 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.849 -1.638 5.122 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.717 -0.768 5.102 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.315 -2.329 4.414 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.937 -2.467 6.773 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.269 -1.432 7.247 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.902 -3.084 6.477 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.631 -4.088 5.806 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.254 -3.592 8.655 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.946 -5.567 6.259 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.167 -6.924 7.368 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.544 -5.341 10.066 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.378 -6.796 9.512 1.00 0.00 H new ATOM 139 N LEU A 8 -3.051 -0.074 2.493 1.00 0.00 N ATOM 140 CA LEU A 8 -2.987 0.003 1.044 1.00 0.00 C ATOM 141 C LEU A 8 -1.539 0.174 0.614 1.00 0.00 C ATOM 142 O LEU A 8 -1.086 -0.447 -0.348 1.00 0.00 O ATOM 143 CB LEU A 8 -3.837 1.168 0.529 1.00 0.00 C ATOM 144 CG LEU A 8 -4.971 0.773 -0.418 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.241 0.475 0.364 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.217 1.874 -1.440 1.00 0.00 C ATOM 0 H LEU A 8 -3.533 0.707 2.937 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.384 -0.919 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.264 1.692 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.185 1.874 0.016 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.677 -0.132 -0.950 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.037 0.196 -0.327 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.057 -0.346 1.057 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.540 1.361 0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.027 1.577 -2.106 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.490 2.795 -0.924 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.310 2.039 -2.022 1.00 0.00 H new ATOM 158 N GLU A 9 -0.809 1.012 1.349 1.00 0.00 N ATOM 159 CA GLU A 9 0.595 1.248 1.056 1.00 0.00 C ATOM 160 C GLU A 9 1.382 -0.053 1.165 1.00 0.00 C ATOM 161 O GLU A 9 2.398 -0.233 0.494 1.00 0.00 O ATOM 162 CB GLU A 9 1.172 2.292 2.015 1.00 0.00 C ATOM 163 CG GLU A 9 0.976 3.724 1.546 1.00 0.00 C ATOM 164 CD GLU A 9 1.841 4.710 2.307 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.070 4.497 2.370 1.00 0.00 O ATOM 166 OE2 GLU A 9 1.289 5.695 2.841 1.00 0.00 O ATOM 0 H GLU A 9 -1.169 1.535 2.148 1.00 0.00 H new ATOM 0 HA GLU A 9 0.677 1.626 0.037 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.706 2.172 2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.238 2.104 2.145 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.207 3.789 0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.072 4.000 1.662 1.00 0.00 H new ATOM 173 N LYS A 10 0.898 -0.966 2.007 1.00 0.00 N ATOM 174 CA LYS A 10 1.554 -2.253 2.188 1.00 0.00 C ATOM 175 C LYS A 10 1.437 -3.090 0.919 1.00 0.00 C ATOM 176 O LYS A 10 2.401 -3.723 0.488 1.00 0.00 O ATOM 177 CB LYS A 10 0.939 -3.005 3.370 1.00 0.00 C ATOM 178 CG LYS A 10 1.658 -4.301 3.706 1.00 0.00 C ATOM 179 CD LYS A 10 0.820 -5.184 4.617 1.00 0.00 C ATOM 180 CE LYS A 10 0.105 -6.276 3.836 1.00 0.00 C ATOM 181 NZ LYS A 10 0.282 -7.614 4.464 1.00 0.00 N ATOM 0 H LYS A 10 0.058 -0.836 2.570 1.00 0.00 H new ATOM 0 HA LYS A 10 2.609 -2.075 2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.947 -2.357 4.246 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.105 -3.226 3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.888 -4.840 2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.609 -4.076 4.190 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.460 -5.637 5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.087 -4.573 5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.958 -6.042 3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.486 -6.301 2.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.220 -8.331 3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.294 -7.849 4.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.104 -7.598 5.429 1.00 0.00 H new ATOM 195 N SER A 11 0.250 -3.080 0.321 1.00 0.00 N ATOM 196 CA SER A 11 0.005 -3.830 -0.904 1.00 0.00 C ATOM 197 C SER A 11 0.746 -3.201 -2.080 1.00 0.00 C ATOM 198 O SER A 11 1.254 -3.904 -2.954 1.00 0.00 O ATOM 199 CB SER A 11 -1.495 -3.886 -1.202 1.00 0.00 C ATOM 200 OG SER A 11 -1.938 -2.688 -1.814 1.00 0.00 O ATOM 0 H SER A 11 -0.557 -2.560 0.666 1.00 0.00 H new ATOM 0 HA SER A 11 0.377 -4.845 -0.762 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.708 -4.732 -1.855 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.047 -4.051 -0.277 1.00 0.00 H new ATOM 0 HG SER A 11 -1.633 -1.920 -1.288 1.00 0.00 H new ATOM 206 N PHE A 12 0.802 -1.872 -2.094 1.00 0.00 N ATOM 207 CA PHE A 12 1.480 -1.147 -3.162 1.00 0.00 C ATOM 208 C PHE A 12 2.989 -1.375 -3.108 1.00 0.00 C ATOM 209 O PHE A 12 3.677 -1.274 -4.123 1.00 0.00 O ATOM 210 CB PHE A 12 1.175 0.349 -3.065 1.00 0.00 C ATOM 211 CG PHE A 12 0.988 1.012 -4.400 1.00 0.00 C ATOM 212 CD1 PHE A 12 2.034 1.078 -5.307 1.00 0.00 C ATOM 213 CD2 PHE A 12 -0.233 1.567 -4.748 1.00 0.00 C ATOM 214 CE1 PHE A 12 1.866 1.687 -6.536 1.00 0.00 C ATOM 215 CE2 PHE A 12 -0.407 2.177 -5.976 1.00 0.00 C ATOM 216 CZ PHE A 12 0.644 2.237 -6.871 1.00 0.00 C ATOM 0 H PHE A 12 0.386 -1.276 -1.378 1.00 0.00 H new ATOM 0 HA PHE A 12 1.109 -1.527 -4.114 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.273 0.490 -2.469 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.988 0.843 -2.534 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.991 0.649 -5.050 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.058 1.522 -4.052 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.689 1.733 -7.234 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.363 2.606 -6.236 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.510 2.713 -7.831 1.00 0.00 H new ATOM 226 N SER A 13 3.497 -1.685 -1.918 1.00 0.00 N ATOM 227 CA SER A 13 4.924 -1.927 -1.736 1.00 0.00 C ATOM 228 C SER A 13 5.411 -3.041 -2.657 1.00 0.00 C ATOM 229 O SER A 13 6.538 -3.003 -3.152 1.00 0.00 O ATOM 230 CB SER A 13 5.218 -2.288 -0.279 1.00 0.00 C ATOM 231 OG SER A 13 6.584 -2.078 0.033 1.00 0.00 O ATOM 0 H SER A 13 2.942 -1.774 -1.067 1.00 0.00 H new ATOM 0 HA SER A 13 5.458 -1.012 -1.992 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.594 -1.685 0.381 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.957 -3.331 -0.100 1.00 0.00 H new ATOM 0 HG SER A 13 6.746 -2.315 0.970 1.00 0.00 H new ATOM 237 N LYS A 14 4.555 -4.032 -2.883 1.00 0.00 N ATOM 238 CA LYS A 14 4.898 -5.156 -3.747 1.00 0.00 C ATOM 239 C LYS A 14 5.099 -4.693 -5.186 1.00 0.00 C ATOM 240 O LYS A 14 5.890 -5.272 -5.930 1.00 0.00 O ATOM 241 CB LYS A 14 3.803 -6.223 -3.689 1.00 0.00 C ATOM 242 CG LYS A 14 4.162 -7.503 -4.427 1.00 0.00 C ATOM 243 CD LYS A 14 3.396 -7.628 -5.735 1.00 0.00 C ATOM 244 CE LYS A 14 4.208 -8.364 -6.788 1.00 0.00 C ATOM 245 NZ LYS A 14 3.369 -9.305 -7.579 1.00 0.00 N ATOM 0 H LYS A 14 3.619 -4.080 -2.480 1.00 0.00 H new ATOM 0 HA LYS A 14 5.833 -5.586 -3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.594 -6.461 -2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.886 -5.814 -4.113 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.233 -7.519 -4.629 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.944 -8.363 -3.793 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.460 -8.158 -5.560 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.137 -6.635 -6.102 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.673 -7.641 -7.458 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.014 -8.915 -6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.960 -9.787 -8.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.945 -10.011 -6.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.615 -8.776 -8.061 1.00 0.00 H new ATOM 259 N ILE A 15 4.378 -3.644 -5.571 1.00 0.00 N ATOM 260 CA ILE A 15 4.477 -3.102 -6.921 1.00 0.00 C ATOM 261 C ILE A 15 5.754 -2.286 -7.091 1.00 0.00 C ATOM 262 O ILE A 15 6.339 -2.248 -8.173 1.00 0.00 O ATOM 263 CB ILE A 15 3.265 -2.214 -7.260 1.00 0.00 C ATOM 264 CG1 ILE A 15 1.962 -2.936 -6.913 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.286 -1.826 -8.731 1.00 0.00 C ATOM 266 CD1 ILE A 15 0.730 -2.072 -7.071 1.00 0.00 C ATOM 0 H ILE A 15 3.719 -3.153 -4.967 1.00 0.00 H new ATOM 0 HA ILE A 15 4.497 -3.952 -7.603 1.00 0.00 H new ATOM 0 HB ILE A 15 3.324 -1.304 -6.664 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.863 -3.815 -7.550 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.016 -3.292 -5.884 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.423 -1.199 -8.954 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.201 -1.275 -8.949 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.249 -2.726 -9.345 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.156 -2.650 -6.808 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.807 -1.206 -6.414 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.651 -1.737 -8.105 1.00 0.00 H new ATOM 278 N GLN A 16 6.180 -1.634 -6.014 1.00 0.00 N ATOM 279 CA GLN A 16 7.389 -0.818 -6.043 1.00 0.00 C ATOM 280 C GLN A 16 8.612 -1.669 -6.369 1.00 0.00 C ATOM 281 O GLN A 16 9.563 -1.195 -6.991 1.00 0.00 O ATOM 282 CB GLN A 16 7.586 -0.114 -4.700 1.00 0.00 C ATOM 283 CG GLN A 16 8.696 0.924 -4.714 1.00 0.00 C ATOM 284 CD GLN A 16 8.617 1.877 -3.538 1.00 0.00 C ATOM 285 OE1 GLN A 16 9.495 1.891 -2.675 1.00 0.00 O ATOM 286 NE2 GLN A 16 7.562 2.682 -3.498 1.00 0.00 N ATOM 0 H GLN A 16 5.706 -1.655 -5.111 1.00 0.00 H new ATOM 0 HA GLN A 16 7.272 -0.068 -6.825 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.652 0.369 -4.412 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.808 -0.860 -3.937 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.662 0.418 -4.703 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.645 1.493 -5.642 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.858 2.637 -4.235 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.456 3.346 -2.731 1.00 0.00 H new ATOM 295 N ASN A 17 8.580 -2.928 -5.944 1.00 0.00 N ATOM 296 CA ASN A 17 9.686 -3.845 -6.190 1.00 0.00 C ATOM 297 C ASN A 17 9.551 -4.506 -7.558 1.00 0.00 C ATOM 298 O ASN A 17 10.548 -4.829 -8.204 1.00 0.00 O ATOM 299 CB ASN A 17 9.742 -4.914 -5.096 1.00 0.00 C ATOM 300 CG ASN A 17 11.159 -5.197 -4.637 1.00 0.00 C ATOM 301 OD1 ASN A 17 11.953 -5.793 -5.365 1.00 0.00 O ATOM 302 ND2 ASN A 17 11.484 -4.769 -3.423 1.00 0.00 N ATOM 0 H ASN A 17 7.800 -3.336 -5.428 1.00 0.00 H new ATOM 0 HA ASN A 17 10.612 -3.271 -6.175 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.145 -4.590 -4.244 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.293 -5.835 -5.468 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.424 -4.930 -3.060 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.794 -4.279 -2.853 1.00 0.00 H new ATOM 309 N ASP A 18 8.311 -4.705 -7.994 1.00 0.00 N ATOM 310 CA ASP A 18 8.045 -5.328 -9.285 1.00 0.00 C ATOM 311 C ASP A 18 8.216 -4.324 -10.420 1.00 0.00 C ATOM 312 O ASP A 18 7.350 -3.480 -10.652 1.00 0.00 O ATOM 313 CB ASP A 18 6.630 -5.910 -9.313 1.00 0.00 C ATOM 314 CG ASP A 18 6.395 -6.801 -10.517 1.00 0.00 C ATOM 315 OD1 ASP A 18 6.876 -7.953 -10.506 1.00 0.00 O ATOM 316 OD2 ASP A 18 5.729 -6.346 -11.471 1.00 0.00 O ATOM 0 H ASP A 18 7.475 -4.444 -7.472 1.00 0.00 H new ATOM 0 HA ASP A 18 8.765 -6.134 -9.425 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.457 -6.482 -8.402 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.905 -5.096 -9.320 1.00 0.00 H new ATOM 321 N LYS A 19 9.339 -4.420 -11.124 1.00 0.00 N ATOM 322 CA LYS A 19 9.624 -3.519 -12.235 1.00 0.00 C ATOM 323 C LYS A 19 8.908 -3.975 -13.502 1.00 0.00 C ATOM 324 O LYS A 19 8.815 -5.170 -13.781 1.00 0.00 O ATOM 325 CB LYS A 19 11.132 -3.446 -12.485 1.00 0.00 C ATOM 326 CG LYS A 19 11.819 -2.315 -11.737 1.00 0.00 C ATOM 327 CD LYS A 19 12.147 -1.152 -12.661 1.00 0.00 C ATOM 328 CE LYS A 19 13.473 -1.365 -13.375 1.00 0.00 C ATOM 329 NZ LYS A 19 13.281 -1.857 -14.767 1.00 0.00 N ATOM 0 H LYS A 19 10.066 -5.112 -10.945 1.00 0.00 H new ATOM 0 HA LYS A 19 9.258 -2.527 -11.970 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.587 -4.393 -12.193 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.309 -3.324 -13.554 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.175 -1.968 -10.929 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.735 -2.685 -11.278 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.351 -1.034 -13.396 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.187 -0.228 -12.084 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.029 -0.428 -13.395 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.075 -2.082 -12.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.153 -1.703 -15.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.059 -2.873 -14.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.497 -1.339 -15.213 1.00 0.00 H new HETATM 343 N NH2 A 20 8.400 -3.017 -14.269 1.00 0.00 N TER 346 NH2 A 20