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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00243) 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 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.155 K(o=-0.16,f=-0.77) USER MOD Single : A 19 LYS NZ :NH3+ 175:sc= -0.176 (180deg=-0.212) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.983 7.856 -10.105 1.00 0.00 N ATOM 2 CA ALA A 1 -7.712 6.618 -10.486 1.00 0.00 C ATOM 3 C ALA A 1 -6.761 5.583 -11.077 1.00 0.00 C ATOM 4 O ALA A 1 -6.686 4.451 -10.599 1.00 0.00 O ATOM 5 CB ALA A 1 -8.820 6.943 -11.476 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.653 8.544 -9.706 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.257 7.627 -9.396 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.528 8.264 -10.947 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.156 6.194 -9.585 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.346 6.028 -11.747 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.521 7.643 -11.021 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.388 7.392 -12.371 1.00 0.00 H new ATOM 13 N LYS A 2 -6.037 5.979 -12.119 1.00 0.00 N ATOM 14 CA LYS A 2 -5.090 5.084 -12.775 1.00 0.00 C ATOM 15 C LYS A 2 -3.797 4.953 -11.972 1.00 0.00 C ATOM 16 O LYS A 2 -2.916 4.169 -12.327 1.00 0.00 O ATOM 17 CB LYS A 2 -4.778 5.586 -14.186 1.00 0.00 C ATOM 18 CG LYS A 2 -4.398 4.479 -15.156 1.00 0.00 C ATOM 19 CD LYS A 2 -3.446 4.982 -16.229 1.00 0.00 C ATOM 20 CE LYS A 2 -2.893 3.838 -17.064 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.928 4.316 -18.092 1.00 0.00 N ATOM 0 H LYS A 2 -6.088 6.912 -12.527 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.552 4.099 -12.836 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.648 6.115 -14.575 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.963 6.308 -14.134 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.932 3.659 -14.610 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.297 4.079 -15.624 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.966 5.688 -16.876 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.623 5.524 -15.762 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.400 3.117 -16.411 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.715 3.315 -17.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.574 3.506 -18.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.404 4.984 -18.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.130 4.792 -17.625 1.00 0.00 H new ATOM 35 N LYS A 3 -3.685 5.720 -10.891 1.00 0.00 N ATOM 36 CA LYS A 3 -2.497 5.679 -10.047 1.00 0.00 C ATOM 37 C LYS A 3 -2.868 5.461 -8.595 1.00 0.00 C ATOM 38 O LYS A 3 -2.207 5.966 -7.688 1.00 0.00 O ATOM 39 CB LYS A 3 -1.680 6.963 -10.199 1.00 0.00 C ATOM 40 CG LYS A 3 -2.467 8.226 -9.889 1.00 0.00 C ATOM 41 CD LYS A 3 -1.741 9.468 -10.378 1.00 0.00 C ATOM 42 CE LYS A 3 -2.267 9.925 -11.729 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.400 9.462 -12.848 1.00 0.00 N ATOM 0 H LYS A 3 -4.402 6.376 -10.580 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.886 4.838 -10.373 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.814 6.913 -9.538 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.300 7.023 -11.219 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.449 8.169 -10.359 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.632 8.299 -8.814 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.860 10.270 -9.650 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.673 9.261 -10.453 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.278 9.545 -11.872 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.330 11.013 -11.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.783 9.809 -13.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.437 9.831 -12.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.374 8.422 -12.859 1.00 0.00 H new ATOM 57 N VAL A 4 -3.890 4.646 -8.382 1.00 0.00 N ATOM 58 CA VAL A 4 -4.299 4.294 -7.032 1.00 0.00 C ATOM 59 C VAL A 4 -3.185 3.463 -6.408 1.00 0.00 C ATOM 60 O VAL A 4 -3.148 3.229 -5.200 1.00 0.00 O ATOM 61 CB VAL A 4 -5.617 3.495 -7.016 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.484 2.222 -7.838 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.031 3.176 -5.588 1.00 0.00 C ATOM 0 H VAL A 4 -4.448 4.219 -9.121 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.474 5.209 -6.466 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.396 4.109 -7.467 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.425 1.673 -7.813 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.240 2.478 -8.869 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.691 1.601 -7.421 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.964 2.612 -5.597 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.253 2.583 -5.107 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.174 4.104 -5.035 1.00 0.00 H new ATOM 73 N PHE A 5 -2.266 3.041 -7.278 1.00 0.00 N ATOM 74 CA PHE A 5 -1.106 2.252 -6.912 1.00 0.00 C ATOM 75 C PHE A 5 -0.443 2.777 -5.649 1.00 0.00 C ATOM 76 O PHE A 5 0.173 2.025 -4.893 1.00 0.00 O ATOM 77 CB PHE A 5 -0.123 2.273 -8.085 1.00 0.00 C ATOM 78 CG PHE A 5 1.055 1.358 -7.909 1.00 0.00 C ATOM 79 CD1 PHE A 5 0.871 0.025 -7.581 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.346 1.833 -8.074 1.00 0.00 C ATOM 81 CE1 PHE A 5 1.953 -0.819 -7.419 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.433 0.993 -7.914 1.00 0.00 C ATOM 83 CZ PHE A 5 3.236 -0.334 -7.586 1.00 0.00 C ATOM 0 H PHE A 5 -2.315 3.247 -8.276 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.421 1.230 -6.699 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.653 1.995 -8.996 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.239 3.292 -8.225 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.130 -0.359 -7.450 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.505 2.870 -8.330 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.796 -1.856 -7.162 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.435 1.374 -8.045 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.083 -0.992 -7.460 1.00 0.00 H new ATOM 93 N LYS A 6 -0.587 4.065 -5.430 1.00 0.00 N ATOM 94 CA LYS A 6 -0.019 4.711 -4.255 1.00 0.00 C ATOM 95 C LYS A 6 -0.721 4.221 -2.999 1.00 0.00 C ATOM 96 O LYS A 6 -0.077 3.894 -2.002 1.00 0.00 O ATOM 97 CB LYS A 6 -0.140 6.232 -4.368 1.00 0.00 C ATOM 98 CG LYS A 6 0.715 6.986 -3.363 1.00 0.00 C ATOM 99 CD LYS A 6 0.014 8.240 -2.865 1.00 0.00 C ATOM 100 CE LYS A 6 0.736 8.843 -1.671 1.00 0.00 C ATOM 101 NZ LYS A 6 -0.212 9.462 -0.704 1.00 0.00 N ATOM 0 H LYS A 6 -1.095 4.694 -6.051 1.00 0.00 H new ATOM 0 HA LYS A 6 1.038 4.452 -4.193 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.144 6.537 -5.375 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.183 6.516 -4.231 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.944 6.336 -2.518 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.665 7.257 -3.823 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.037 8.974 -3.669 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.012 7.999 -2.588 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.314 8.068 -1.167 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.445 9.595 -2.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.319 9.862 0.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.746 10.218 -1.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.872 8.739 -0.354 1.00 0.00 H new ATOM 115 N ARG A 7 -2.047 4.153 -3.058 1.00 0.00 N ATOM 116 CA ARG A 7 -2.831 3.680 -1.928 1.00 0.00 C ATOM 117 C ARG A 7 -2.451 2.242 -1.599 1.00 0.00 C ATOM 118 O ARG A 7 -2.488 1.827 -0.441 1.00 0.00 O ATOM 119 CB ARG A 7 -4.327 3.771 -2.234 1.00 0.00 C ATOM 120 CG ARG A 7 -5.000 4.988 -1.616 1.00 0.00 C ATOM 121 CD ARG A 7 -5.491 5.958 -2.680 1.00 0.00 C ATOM 122 NE ARG A 7 -6.546 6.833 -2.176 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.330 7.855 -1.349 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.101 8.131 -0.932 1.00 0.00 N ATOM 125 NH2 ARG A 7 -7.347 8.601 -0.939 1.00 0.00 N ATOM 0 H ARG A 7 -2.598 4.419 -3.874 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.617 4.313 -1.067 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.468 3.797 -3.315 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.820 2.869 -1.870 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.840 4.666 -1.001 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.298 5.497 -0.956 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.656 6.563 -3.033 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.863 5.398 -3.538 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.504 6.651 -2.475 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.316 7.560 -1.245 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.941 8.915 -0.299 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.293 8.392 -1.257 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.183 9.384 -0.306 1.00 0.00 H new ATOM 139 N LEU A 8 -2.073 1.489 -2.630 1.00 0.00 N ATOM 140 CA LEU A 8 -1.673 0.102 -2.451 1.00 0.00 C ATOM 141 C LEU A 8 -0.416 0.024 -1.594 1.00 0.00 C ATOM 142 O LEU A 8 -0.260 -0.891 -0.785 1.00 0.00 O ATOM 143 CB LEU A 8 -1.430 -0.564 -3.807 1.00 0.00 C ATOM 144 CG LEU A 8 -1.971 -1.989 -3.935 1.00 0.00 C ATOM 145 CD1 LEU A 8 -2.406 -2.269 -5.365 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.924 -2.998 -3.487 1.00 0.00 C ATOM 0 H LEU A 8 -2.037 1.818 -3.595 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.479 -0.429 -1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.884 0.052 -4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.357 -0.580 -4.000 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.842 -2.086 -3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.788 -3.287 -5.436 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.189 -1.567 -5.651 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.553 -2.154 -6.034 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.326 -4.007 -3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.034 -2.900 -4.109 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.661 -2.811 -2.446 1.00 0.00 H new ATOM 158 N GLU A 9 0.475 0.997 -1.768 1.00 0.00 N ATOM 159 CA GLU A 9 1.710 1.038 -0.997 1.00 0.00 C ATOM 160 C GLU A 9 1.404 1.258 0.478 1.00 0.00 C ATOM 161 O GLU A 9 2.109 0.753 1.351 1.00 0.00 O ATOM 162 CB GLU A 9 2.632 2.145 -1.516 1.00 0.00 C ATOM 163 CG GLU A 9 3.633 1.665 -2.554 1.00 0.00 C ATOM 164 CD GLU A 9 4.895 2.506 -2.579 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.793 3.736 -2.384 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.985 1.936 -2.794 1.00 0.00 O ATOM 0 H GLU A 9 0.364 1.763 -2.433 1.00 0.00 H new ATOM 0 HA GLU A 9 2.219 0.081 -1.112 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.024 2.939 -1.949 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.173 2.580 -0.676 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.896 0.628 -2.347 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.167 1.686 -3.539 1.00 0.00 H new ATOM 173 N LYS A 10 0.337 2.004 0.749 1.00 0.00 N ATOM 174 CA LYS A 10 -0.069 2.273 2.120 1.00 0.00 C ATOM 175 C LYS A 10 -0.566 0.993 2.774 1.00 0.00 C ATOM 176 O LYS A 10 -0.242 0.705 3.926 1.00 0.00 O ATOM 177 CB LYS A 10 -1.161 3.344 2.157 1.00 0.00 C ATOM 178 CG LYS A 10 -0.626 4.762 2.043 1.00 0.00 C ATOM 179 CD LYS A 10 0.035 5.215 3.335 1.00 0.00 C ATOM 180 CE LYS A 10 1.535 4.971 3.312 1.00 0.00 C ATOM 181 NZ LYS A 10 2.304 6.243 3.224 1.00 0.00 N ATOM 0 H LYS A 10 -0.258 2.430 0.039 1.00 0.00 H new ATOM 0 HA LYS A 10 0.794 2.643 2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.864 3.163 1.343 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.720 3.249 3.088 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.094 4.815 1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.442 5.441 1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.159 6.276 3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.408 4.683 4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.829 4.431 4.212 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.786 4.336 2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.322 6.033 3.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.043 6.747 2.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.084 6.839 4.047 1.00 0.00 H new ATOM 195 N LEU A 11 -1.341 0.217 2.023 1.00 0.00 N ATOM 196 CA LEU A 11 -1.861 -1.045 2.529 1.00 0.00 C ATOM 197 C LEU A 11 -0.727 -2.035 2.747 1.00 0.00 C ATOM 198 O LEU A 11 -0.858 -2.993 3.509 1.00 0.00 O ATOM 199 CB LEU A 11 -2.901 -1.624 1.565 1.00 0.00 C ATOM 200 CG LEU A 11 -4.203 -2.085 2.220 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.918 -3.080 3.334 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.981 -0.892 2.755 1.00 0.00 C ATOM 0 H LEU A 11 -1.621 0.439 1.068 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.348 -0.859 3.486 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.137 -0.871 0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.457 -2.470 1.040 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.811 -2.582 1.464 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.857 -3.397 3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.403 -3.948 2.923 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.290 -2.609 4.090 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.905 -1.238 3.218 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.378 -0.367 3.496 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.218 -0.215 1.935 1.00 0.00 H new ATOM 214 N PHE A 12 0.395 -1.782 2.086 1.00 0.00 N ATOM 215 CA PHE A 12 1.565 -2.634 2.219 1.00 0.00 C ATOM 216 C PHE A 12 2.231 -2.391 3.566 1.00 0.00 C ATOM 217 O PHE A 12 2.818 -3.299 4.155 1.00 0.00 O ATOM 218 CB PHE A 12 2.557 -2.367 1.084 1.00 0.00 C ATOM 219 CG PHE A 12 3.310 -3.589 0.645 1.00 0.00 C ATOM 220 CD1 PHE A 12 2.782 -4.437 -0.315 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.547 -3.891 1.193 1.00 0.00 C ATOM 222 CE1 PHE A 12 3.473 -5.563 -0.721 1.00 0.00 C ATOM 223 CE2 PHE A 12 5.242 -5.015 0.792 1.00 0.00 C ATOM 224 CZ PHE A 12 4.705 -5.852 -0.167 1.00 0.00 C ATOM 0 H PHE A 12 0.518 -0.992 1.452 1.00 0.00 H new ATOM 0 HA PHE A 12 1.248 -3.675 2.160 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.018 -1.956 0.230 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.269 -1.608 1.406 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.819 -4.216 -0.751 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.972 -3.240 1.942 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.050 -6.216 -1.470 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.204 -5.239 1.228 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.247 -6.731 -0.483 1.00 0.00 H new ATOM 234 N SER A 13 2.123 -1.157 4.056 1.00 0.00 N ATOM 235 CA SER A 13 2.703 -0.797 5.342 1.00 0.00 C ATOM 236 C SER A 13 2.010 -1.558 6.465 1.00 0.00 C ATOM 237 O SER A 13 2.640 -1.935 7.453 1.00 0.00 O ATOM 238 CB SER A 13 2.584 0.710 5.578 1.00 0.00 C ATOM 239 OG SER A 13 3.178 1.082 6.810 1.00 0.00 O ATOM 0 H SER A 13 1.640 -0.394 3.581 1.00 0.00 H new ATOM 0 HA SER A 13 3.759 -1.067 5.333 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.065 1.248 4.761 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.533 1.000 5.575 1.00 0.00 H new ATOM 0 HG SER A 13 3.090 2.050 6.937 1.00 0.00 H new ATOM 245 N LYS A 14 0.710 -1.790 6.302 1.00 0.00 N ATOM 246 CA LYS A 14 -0.061 -2.516 7.301 1.00 0.00 C ATOM 247 C LYS A 14 0.418 -3.958 7.399 1.00 0.00 C ATOM 248 O LYS A 14 0.486 -4.528 8.487 1.00 0.00 O ATOM 249 CB LYS A 14 -1.552 -2.479 6.960 1.00 0.00 C ATOM 250 CG LYS A 14 -2.448 -2.287 8.173 1.00 0.00 C ATOM 251 CD LYS A 14 -3.903 -2.578 7.842 1.00 0.00 C ATOM 252 CE LYS A 14 -4.838 -1.601 8.537 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.421 -2.179 9.779 1.00 0.00 N ATOM 0 H LYS A 14 0.172 -1.486 5.490 1.00 0.00 H new ATOM 0 HA LYS A 14 0.088 -2.031 8.266 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.735 -1.671 6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.825 -3.408 6.460 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.118 -2.944 8.978 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.354 -1.264 8.538 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.051 -2.520 6.764 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.149 -3.596 8.143 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.294 -0.689 8.782 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.641 -1.320 7.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.052 -1.482 10.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.962 -3.035 9.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.656 -2.424 10.440 1.00 0.00 H new ATOM 267 N ILE A 15 0.765 -4.540 6.255 1.00 0.00 N ATOM 268 CA ILE A 15 1.255 -5.909 6.221 1.00 0.00 C ATOM 269 C ILE A 15 2.599 -6.004 6.928 1.00 0.00 C ATOM 270 O ILE A 15 2.926 -7.025 7.532 1.00 0.00 O ATOM 271 CB ILE A 15 1.399 -6.427 4.777 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.106 -6.189 3.995 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.759 -7.906 4.777 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.170 -6.665 2.559 1.00 0.00 C ATOM 0 H ILE A 15 0.715 -4.085 5.344 1.00 0.00 H new ATOM 0 HA ILE A 15 0.522 -6.531 6.735 1.00 0.00 H new ATOM 0 HB ILE A 15 2.204 -5.877 4.289 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.714 -6.698 4.502 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.125 -5.124 4.006 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.857 -8.257 3.750 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.704 -8.051 5.301 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.975 -8.471 5.280 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.781 -6.464 2.066 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.968 -6.138 2.036 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.369 -7.736 2.539 1.00 0.00 H new ATOM 286 N TRP A 16 3.369 -4.922 6.860 1.00 0.00 N ATOM 287 CA TRP A 16 4.672 -4.875 7.508 1.00 0.00 C ATOM 288 C TRP A 16 4.512 -4.776 9.018 1.00 0.00 C ATOM 289 O TRP A 16 5.430 -5.092 9.775 1.00 0.00 O ATOM 290 CB TRP A 16 5.491 -3.694 6.984 1.00 0.00 C ATOM 291 CG TRP A 16 6.192 -3.984 5.693 1.00 0.00 C ATOM 292 CD1 TRP A 16 5.953 -3.403 4.481 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.247 -4.930 5.485 1.00 0.00 C ATOM 294 NE1 TRP A 16 6.796 -3.930 3.532 1.00 0.00 N ATOM 295 CE2 TRP A 16 7.600 -4.869 4.124 1.00 0.00 C ATOM 296 CE3 TRP A 16 7.928 -5.823 6.318 1.00 0.00 C ATOM 297 CZ2 TRP A 16 8.602 -5.665 3.577 1.00 0.00 C ATOM 298 CZ3 TRP A 16 8.924 -6.613 5.774 1.00 0.00 C ATOM 299 CH2 TRP A 16 9.253 -6.529 4.416 1.00 0.00 C ATOM 0 H TRP A 16 3.112 -4.069 6.363 1.00 0.00 H new ATOM 0 HA TRP A 16 5.204 -5.797 7.273 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.832 -2.837 6.847 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.229 -3.412 7.735 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.210 -2.641 4.295 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.819 -3.665 2.547 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.681 -5.894 7.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.857 -5.603 2.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.457 -7.306 6.408 1.00 0.00 H new ATOM 0 HH2 TRP A 16 10.037 -7.159 4.022 1.00 0.00 H new ATOM 310 N ASN A 17 3.334 -4.346 9.447 1.00 0.00 N ATOM 311 CA ASN A 17 3.037 -4.215 10.866 1.00 0.00 C ATOM 312 C ASN A 17 2.729 -5.580 11.471 1.00 0.00 C ATOM 313 O ASN A 17 2.991 -5.822 12.649 1.00 0.00 O ATOM 314 CB ASN A 17 1.855 -3.268 11.080 1.00 0.00 C ATOM 315 CG ASN A 17 2.292 -1.826 11.243 1.00 0.00 C ATOM 316 OD1 ASN A 17 3.276 -1.536 11.924 1.00 0.00 O ATOM 317 ND2 ASN A 17 1.561 -0.912 10.616 1.00 0.00 N ATOM 0 H ASN A 17 2.566 -4.081 8.830 1.00 0.00 H new ATOM 0 HA ASN A 17 3.913 -3.799 11.364 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.174 -3.345 10.233 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.300 -3.579 11.965 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.807 0.075 10.688 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.753 -1.197 10.062 1.00 0.00 H new ATOM 324 N ASP A 18 2.174 -6.472 10.654 1.00 0.00 N ATOM 325 CA ASP A 18 1.836 -7.815 11.107 1.00 0.00 C ATOM 326 C ASP A 18 3.087 -8.683 11.205 1.00 0.00 C ATOM 327 O ASP A 18 3.158 -9.597 12.028 1.00 0.00 O ATOM 328 CB ASP A 18 0.827 -8.460 10.155 1.00 0.00 C ATOM 329 CG ASP A 18 -0.194 -9.312 10.885 1.00 0.00 C ATOM 330 OD1 ASP A 18 0.125 -9.806 11.987 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.311 -9.484 10.355 1.00 0.00 O ATOM 0 H ASP A 18 1.950 -6.287 9.676 1.00 0.00 H new ATOM 0 HA ASP A 18 1.389 -7.737 12.098 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.311 -7.681 9.594 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.358 -9.076 9.430 1.00 0.00 H new ATOM 336 N LYS A 19 4.073 -8.391 10.362 1.00 0.00 N ATOM 337 CA LYS A 19 5.322 -9.145 10.355 1.00 0.00 C ATOM 338 C LYS A 19 6.045 -9.010 11.691 1.00 0.00 C ATOM 339 O LYS A 19 6.664 -7.984 11.974 1.00 0.00 O ATOM 340 CB LYS A 19 6.228 -8.663 9.221 1.00 0.00 C ATOM 341 CG LYS A 19 7.241 -9.702 8.767 1.00 0.00 C ATOM 342 CD LYS A 19 8.557 -9.568 9.520 1.00 0.00 C ATOM 343 CE LYS A 19 9.707 -9.230 8.583 1.00 0.00 C ATOM 344 NZ LYS A 19 10.086 -7.793 8.665 1.00 0.00 N ATOM 0 H LYS A 19 4.031 -7.638 9.675 1.00 0.00 H new ATOM 0 HA LYS A 19 5.082 -10.196 10.196 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.610 -8.375 8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.759 -7.768 9.547 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.833 -10.701 8.922 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.420 -9.593 7.697 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.465 -8.791 10.279 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.774 -10.500 10.042 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.570 -9.848 8.830 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.424 -9.473 7.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.926 -7.621 8.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.298 -7.206 8.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.299 -7.546 9.653 1.00 0.00 H new HETATM 358 N NH2 A 20 5.964 -10.050 12.514 1.00 0.00 N TER 361 NH2 A 20