USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 195 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+ 144:sc= 0.0229 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.018) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= 0.0904 (180deg=0.0312) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -97:sc= 1.19 USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= -0.0348 (180deg=-0.296) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.71 K(o=-0.71,f=-3.6!) USER MOD Single : A 19 LYS NZ :NH3+ -138:sc= -0.328 (180deg=-1.45!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.392 -8.112 -6.801 1.00 0.00 N ATOM 2 CA ALA A 1 13.247 -8.031 -5.324 1.00 0.00 C ATOM 3 C ALA A 1 11.909 -8.605 -4.872 1.00 0.00 C ATOM 4 O ALA A 1 10.907 -8.500 -5.578 1.00 0.00 O ATOM 5 CB ALA A 1 13.385 -6.589 -4.860 1.00 0.00 C ATOM 0 H1 ALA A 1 13.901 -7.273 -7.146 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.926 -8.969 -7.051 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.450 -8.151 -7.241 1.00 0.00 H new ATOM 0 HA ALA A 1 14.041 -8.626 -4.872 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.277 -6.544 -3.776 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.366 -6.208 -5.143 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.611 -5.981 -5.328 1.00 0.00 H new ATOM 13 N LYS A 2 11.901 -9.213 -3.690 1.00 0.00 N ATOM 14 CA LYS A 2 10.686 -9.804 -3.142 1.00 0.00 C ATOM 15 C LYS A 2 10.028 -8.859 -2.140 1.00 0.00 C ATOM 16 O LYS A 2 9.400 -9.298 -1.176 1.00 0.00 O ATOM 17 CB LYS A 2 11.002 -11.145 -2.475 1.00 0.00 C ATOM 18 CG LYS A 2 10.407 -12.340 -3.203 1.00 0.00 C ATOM 19 CD LYS A 2 10.627 -13.632 -2.430 1.00 0.00 C ATOM 20 CE LYS A 2 11.569 -14.571 -3.166 1.00 0.00 C ATOM 21 NZ LYS A 2 12.997 -14.276 -2.864 1.00 0.00 N ATOM 0 H LYS A 2 12.723 -9.309 -3.093 1.00 0.00 H new ATOM 0 HA LYS A 2 9.989 -9.974 -3.962 1.00 0.00 H new ATOM 0 HB2 LYS A 2 12.084 -11.267 -2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.627 -11.130 -1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.339 -12.181 -3.352 1.00 0.00 H new ATOM 0 HG3 LYS A 2 10.857 -12.426 -4.192 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.036 -13.403 -1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.670 -14.128 -2.269 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.345 -15.601 -2.888 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.400 -14.486 -4.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.606 -14.938 -3.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.219 -13.302 -3.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.165 -14.382 -1.843 1.00 0.00 H new ATOM 35 N LYS A 3 10.178 -7.560 -2.375 1.00 0.00 N ATOM 36 CA LYS A 3 9.601 -6.550 -1.495 1.00 0.00 C ATOM 37 C LYS A 3 8.370 -5.921 -2.116 1.00 0.00 C ATOM 38 O LYS A 3 8.130 -4.722 -1.970 1.00 0.00 O ATOM 39 CB LYS A 3 10.635 -5.473 -1.161 1.00 0.00 C ATOM 40 CG LYS A 3 11.159 -4.731 -2.381 1.00 0.00 C ATOM 41 CD LYS A 3 10.771 -3.261 -2.351 1.00 0.00 C ATOM 42 CE LYS A 3 10.391 -2.757 -3.734 1.00 0.00 C ATOM 43 NZ LYS A 3 11.512 -2.896 -4.704 1.00 0.00 N ATOM 0 H LYS A 3 10.695 -7.181 -3.169 1.00 0.00 H new ATOM 0 HA LYS A 3 9.300 -7.045 -0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.189 -4.754 -0.473 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.473 -5.935 -0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.244 -4.821 -2.424 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.765 -5.194 -3.286 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.934 -3.118 -1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.602 -2.672 -1.964 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.526 -3.312 -4.097 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.094 -1.710 -3.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.248 -2.450 -5.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.361 -2.431 -4.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.711 -3.904 -4.862 1.00 0.00 H new ATOM 57 N VAL A 4 7.550 -6.752 -2.750 1.00 0.00 N ATOM 58 CA VAL A 4 6.296 -6.276 -3.317 1.00 0.00 C ATOM 59 C VAL A 4 5.451 -5.731 -2.176 1.00 0.00 C ATOM 60 O VAL A 4 4.518 -4.952 -2.368 1.00 0.00 O ATOM 61 CB VAL A 4 5.534 -7.399 -4.050 1.00 0.00 C ATOM 62 CG1 VAL A 4 5.208 -8.539 -3.096 1.00 0.00 C ATOM 63 CG2 VAL A 4 4.268 -6.857 -4.697 1.00 0.00 C ATOM 0 H VAL A 4 7.729 -7.747 -2.883 1.00 0.00 H new ATOM 0 HA VAL A 4 6.505 -5.502 -4.055 1.00 0.00 H new ATOM 0 HB VAL A 4 6.177 -7.789 -4.839 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.671 -9.321 -3.633 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.133 -8.948 -2.689 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.587 -8.166 -2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.746 -7.666 -5.209 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.619 -6.435 -3.930 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.531 -6.082 -5.417 1.00 0.00 H new ATOM 73 N PHE A 5 5.843 -6.144 -0.972 1.00 0.00 N ATOM 74 CA PHE A 5 5.216 -5.729 0.265 1.00 0.00 C ATOM 75 C PHE A 5 5.029 -4.221 0.304 1.00 0.00 C ATOM 76 O PHE A 5 4.127 -3.705 0.963 1.00 0.00 O ATOM 77 CB PHE A 5 6.100 -6.189 1.426 1.00 0.00 C ATOM 78 CG PHE A 5 5.423 -6.136 2.765 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.141 -4.920 3.367 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.066 -7.303 3.422 1.00 0.00 C ATOM 81 CE1 PHE A 5 4.517 -4.869 4.599 1.00 0.00 C ATOM 82 CE2 PHE A 5 4.442 -7.258 4.654 1.00 0.00 C ATOM 83 CZ PHE A 5 4.167 -6.039 5.243 1.00 0.00 C ATOM 0 H PHE A 5 6.621 -6.789 -0.835 1.00 0.00 H new ATOM 0 HA PHE A 5 4.227 -6.180 0.343 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.429 -7.211 1.236 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.994 -5.567 1.457 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.412 -4.002 2.868 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.278 -8.259 2.966 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.303 -3.915 5.058 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.170 -8.175 5.156 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.679 -6.001 6.206 1.00 0.00 H new ATOM 93 N LYS A 6 5.886 -3.532 -0.421 1.00 0.00 N ATOM 94 CA LYS A 6 5.833 -2.081 -0.502 1.00 0.00 C ATOM 95 C LYS A 6 4.543 -1.642 -1.180 1.00 0.00 C ATOM 96 O LYS A 6 3.936 -0.643 -0.795 1.00 0.00 O ATOM 97 CB LYS A 6 7.047 -1.545 -1.267 1.00 0.00 C ATOM 98 CG LYS A 6 7.833 -0.493 -0.500 1.00 0.00 C ATOM 99 CD LYS A 6 7.549 0.907 -1.021 1.00 0.00 C ATOM 100 CE LYS A 6 7.384 1.903 0.116 1.00 0.00 C ATOM 101 NZ LYS A 6 6.021 1.841 0.714 1.00 0.00 N ATOM 0 H LYS A 6 6.635 -3.955 -0.968 1.00 0.00 H new ATOM 0 HA LYS A 6 5.854 -1.673 0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.709 -2.376 -1.510 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.711 -1.118 -2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.578 -0.547 0.558 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.899 -0.703 -0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.364 1.227 -1.670 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.644 0.894 -1.628 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.128 1.701 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.573 2.911 -0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.020 2.336 1.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.340 2.297 0.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.750 0.847 0.857 1.00 0.00 H new ATOM 115 N ARG A 7 4.120 -2.405 -2.185 1.00 0.00 N ATOM 116 CA ARG A 7 2.890 -2.096 -2.901 1.00 0.00 C ATOM 117 C ARG A 7 1.704 -2.125 -1.944 1.00 0.00 C ATOM 118 O ARG A 7 0.756 -1.354 -2.091 1.00 0.00 O ATOM 119 CB ARG A 7 2.663 -3.088 -4.042 1.00 0.00 C ATOM 120 CG ARG A 7 3.357 -2.695 -5.337 1.00 0.00 C ATOM 121 CD ARG A 7 3.994 -3.897 -6.015 1.00 0.00 C ATOM 122 NE ARG A 7 4.651 -3.534 -7.268 1.00 0.00 N ATOM 123 CZ ARG A 7 5.856 -2.972 -7.338 1.00 0.00 C ATOM 124 NH1 ARG A 7 6.538 -2.708 -6.231 1.00 0.00 N ATOM 125 NH2 ARG A 7 6.381 -2.675 -8.519 1.00 0.00 N ATOM 0 H ARG A 7 4.609 -3.236 -2.519 1.00 0.00 H new ATOM 0 HA ARG A 7 2.983 -1.096 -3.325 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.018 -4.071 -3.733 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.592 -3.179 -4.226 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.636 -2.235 -6.012 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.121 -1.946 -5.129 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.722 -4.349 -5.342 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.230 -4.650 -6.211 1.00 0.00 H new ATOM 0 HE ARG A 7 4.158 -3.722 -8.141 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.140 -2.936 -5.320 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.461 -2.277 -6.291 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.862 -2.877 -9.373 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.304 -2.244 -8.573 1.00 0.00 H new ATOM 139 N LEU A 8 1.770 -3.014 -0.956 1.00 0.00 N ATOM 140 CA LEU A 8 0.705 -3.131 0.031 1.00 0.00 C ATOM 141 C LEU A 8 0.561 -1.830 0.809 1.00 0.00 C ATOM 142 O LEU A 8 -0.550 -1.384 1.094 1.00 0.00 O ATOM 143 CB LEU A 8 0.986 -4.294 0.987 1.00 0.00 C ATOM 144 CG LEU A 8 0.037 -5.486 0.853 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.781 -6.790 1.096 1.00 0.00 C ATOM 146 CD2 LEU A 8 -1.130 -5.348 1.819 1.00 0.00 C ATOM 0 H LEU A 8 2.547 -3.660 -0.819 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.231 -3.331 -0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.006 -4.641 0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.936 -3.923 2.011 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.357 -5.501 -0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.090 -7.627 0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.583 -6.893 0.365 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.204 -6.786 2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.795 -6.204 1.710 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.753 -5.308 2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.678 -4.432 1.599 1.00 0.00 H new ATOM 158 N GLU A 9 1.694 -1.217 1.141 1.00 0.00 N ATOM 159 CA GLU A 9 1.688 0.041 1.873 1.00 0.00 C ATOM 160 C GLU A 9 1.018 1.127 1.043 1.00 0.00 C ATOM 161 O GLU A 9 0.362 2.020 1.579 1.00 0.00 O ATOM 162 CB GLU A 9 3.115 0.458 2.235 1.00 0.00 C ATOM 163 CG GLU A 9 3.194 1.350 3.463 1.00 0.00 C ATOM 164 CD GLU A 9 4.621 1.702 3.836 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.320 0.833 4.398 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.040 2.848 3.567 1.00 0.00 O ATOM 0 H GLU A 9 2.623 -1.571 0.915 1.00 0.00 H new ATOM 0 HA GLU A 9 1.124 -0.097 2.795 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.714 -0.437 2.407 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.558 0.980 1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.634 2.267 3.279 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.716 0.848 4.304 1.00 0.00 H new ATOM 173 N LYS A 10 1.176 1.034 -0.274 1.00 0.00 N ATOM 174 CA LYS A 10 0.574 1.999 -1.182 1.00 0.00 C ATOM 175 C LYS A 10 -0.943 1.893 -1.127 1.00 0.00 C ATOM 176 O LYS A 10 -1.647 2.902 -1.117 1.00 0.00 O ATOM 177 CB LYS A 10 1.066 1.769 -2.613 1.00 0.00 C ATOM 178 CG LYS A 10 2.296 2.586 -2.972 1.00 0.00 C ATOM 179 CD LYS A 10 2.245 3.065 -4.414 1.00 0.00 C ATOM 180 CE LYS A 10 2.221 1.897 -5.388 1.00 0.00 C ATOM 181 NZ LYS A 10 1.322 2.158 -6.546 1.00 0.00 N ATOM 0 H LYS A 10 1.715 0.300 -0.734 1.00 0.00 H new ATOM 0 HA LYS A 10 0.871 3.000 -0.870 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.292 0.711 -2.745 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.263 2.013 -3.308 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.371 3.445 -2.305 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.192 1.984 -2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.359 3.682 -4.562 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.110 3.695 -4.620 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.231 1.705 -5.749 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.891 0.997 -4.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.334 1.338 -7.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.353 2.317 -6.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.651 3.002 -7.058 1.00 0.00 H new ATOM 195 N LEU A 11 -1.442 0.661 -1.078 1.00 0.00 N ATOM 196 CA LEU A 11 -2.878 0.429 -1.009 1.00 0.00 C ATOM 197 C LEU A 11 -3.444 1.017 0.276 1.00 0.00 C ATOM 198 O LEU A 11 -4.577 1.498 0.304 1.00 0.00 O ATOM 199 CB LEU A 11 -3.185 -1.068 -1.085 1.00 0.00 C ATOM 200 CG LEU A 11 -4.616 -1.415 -1.498 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.721 -2.885 -1.875 1.00 0.00 C ATOM 202 CD2 LEU A 11 -5.589 -1.079 -0.379 1.00 0.00 C ATOM 0 H LEU A 11 -0.875 -0.187 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.349 0.922 -1.860 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.497 -1.529 -1.793 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.986 -1.514 -0.111 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.877 -0.818 -2.372 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.746 -3.114 -2.166 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.051 -3.095 -2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.441 -3.501 -1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.603 -1.332 -0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.330 -1.650 0.512 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.533 -0.013 -0.156 1.00 0.00 H new ATOM 214 N PHE A 12 -2.643 0.989 1.337 1.00 0.00 N ATOM 215 CA PHE A 12 -3.064 1.536 2.618 1.00 0.00 C ATOM 216 C PHE A 12 -3.220 3.047 2.516 1.00 0.00 C ATOM 217 O PHE A 12 -4.064 3.643 3.185 1.00 0.00 O ATOM 218 CB PHE A 12 -2.053 1.181 3.711 1.00 0.00 C ATOM 219 CG PHE A 12 -2.690 0.775 5.009 1.00 0.00 C ATOM 220 CD1 PHE A 12 -3.744 -0.125 5.028 1.00 0.00 C ATOM 221 CD2 PHE A 12 -2.233 1.292 6.211 1.00 0.00 C ATOM 222 CE1 PHE A 12 -4.331 -0.501 6.221 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.816 0.919 7.407 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.866 0.022 7.412 1.00 0.00 C ATOM 0 H PHE A 12 -1.702 0.594 1.333 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.027 1.099 2.883 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.418 0.368 3.357 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.404 2.039 3.887 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.111 -0.537 4.100 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.412 1.994 6.213 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.152 -1.203 6.222 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.451 1.329 8.337 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.323 -0.270 8.346 1.00 0.00 H new ATOM 234 N SER A 13 -2.405 3.661 1.663 1.00 0.00 N ATOM 235 CA SER A 13 -2.461 5.102 1.461 1.00 0.00 C ATOM 236 C SER A 13 -3.793 5.493 0.836 1.00 0.00 C ATOM 237 O SER A 13 -4.332 6.564 1.118 1.00 0.00 O ATOM 238 CB SER A 13 -1.306 5.564 0.571 1.00 0.00 C ATOM 239 OG SER A 13 -1.603 5.361 -0.800 1.00 0.00 O ATOM 0 H SER A 13 -1.700 3.183 1.102 1.00 0.00 H new ATOM 0 HA SER A 13 -2.369 5.591 2.431 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.106 6.620 0.750 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.400 5.019 0.834 1.00 0.00 H new ATOM 0 HG SER A 13 -1.201 4.519 -1.101 1.00 0.00 H new ATOM 245 N LYS A 14 -4.326 4.613 -0.007 1.00 0.00 N ATOM 246 CA LYS A 14 -5.603 4.866 -0.660 1.00 0.00 C ATOM 247 C LYS A 14 -6.718 4.939 0.375 1.00 0.00 C ATOM 248 O LYS A 14 -7.647 5.737 0.246 1.00 0.00 O ATOM 249 CB LYS A 14 -5.905 3.773 -1.689 1.00 0.00 C ATOM 250 CG LYS A 14 -5.637 4.198 -3.124 1.00 0.00 C ATOM 251 CD LYS A 14 -6.877 4.054 -3.992 1.00 0.00 C ATOM 252 CE LYS A 14 -6.846 5.011 -5.172 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.000 6.428 -4.742 1.00 0.00 N ATOM 0 H LYS A 14 -3.894 3.722 -0.252 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.543 5.822 -1.179 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.302 2.894 -1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.950 3.476 -1.596 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.299 5.234 -3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.830 3.594 -3.538 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.951 3.029 -4.356 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.767 4.244 -3.392 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.905 4.895 -5.709 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.644 4.754 -5.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.343 6.998 -5.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.684 6.481 -3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.081 6.796 -4.423 1.00 0.00 H new ATOM 267 N ILE A 15 -6.613 4.110 1.409 1.00 0.00 N ATOM 268 CA ILE A 15 -7.607 4.096 2.470 1.00 0.00 C ATOM 269 C ILE A 15 -7.616 5.429 3.205 1.00 0.00 C ATOM 270 O ILE A 15 -8.658 5.883 3.678 1.00 0.00 O ATOM 271 CB ILE A 15 -7.338 2.961 3.475 1.00 0.00 C ATOM 272 CG1 ILE A 15 -7.175 1.628 2.736 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.458 2.881 4.504 1.00 0.00 C ATOM 274 CD1 ILE A 15 -8.483 1.021 2.271 1.00 0.00 C ATOM 0 H ILE A 15 -5.852 3.443 1.532 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.579 3.927 2.007 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.410 3.175 4.005 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.528 1.779 1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.670 0.919 3.392 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.250 2.073 5.206 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.522 3.825 5.046 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.404 2.688 3.998 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.285 0.080 1.757 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -9.125 0.836 3.132 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -8.981 1.709 1.588 1.00 0.00 H new ATOM 286 N GLN A 16 -6.448 6.059 3.285 1.00 0.00 N ATOM 287 CA GLN A 16 -6.323 7.348 3.949 1.00 0.00 C ATOM 288 C GLN A 16 -7.088 8.418 3.178 1.00 0.00 C ATOM 289 O GLN A 16 -7.576 9.387 3.759 1.00 0.00 O ATOM 290 CB GLN A 16 -4.850 7.744 4.073 1.00 0.00 C ATOM 291 CG GLN A 16 -4.613 8.927 4.997 1.00 0.00 C ATOM 292 CD GLN A 16 -3.148 9.302 5.101 1.00 0.00 C ATOM 293 OE1 GLN A 16 -2.664 10.169 4.373 1.00 0.00 O ATOM 294 NE2 GLN A 16 -2.433 8.648 6.009 1.00 0.00 N ATOM 0 H GLN A 16 -5.577 5.697 2.898 1.00 0.00 H new ATOM 0 HA GLN A 16 -6.749 7.263 4.949 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.282 6.889 4.439 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.462 7.984 3.083 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.179 9.785 4.635 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.995 8.690 5.990 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.876 7.937 6.591 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.441 8.857 6.124 1.00 0.00 H new ATOM 303 N ASN A 17 -7.193 8.231 1.865 1.00 0.00 N ATOM 304 CA ASN A 17 -7.904 9.177 1.015 1.00 0.00 C ATOM 305 C ASN A 17 -9.408 9.106 1.267 1.00 0.00 C ATOM 306 O ASN A 17 -10.121 10.096 1.100 1.00 0.00 O ATOM 307 CB ASN A 17 -7.607 8.895 -0.459 1.00 0.00 C ATOM 308 CG ASN A 17 -6.136 9.050 -0.791 1.00 0.00 C ATOM 309 OD1 ASN A 17 -5.489 8.111 -1.254 1.00 0.00 O ATOM 310 ND2 ASN A 17 -5.599 10.242 -0.555 1.00 0.00 N ATOM 0 H ASN A 17 -6.795 7.434 1.369 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.558 10.181 1.260 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.928 7.882 -0.704 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.191 9.574 -1.081 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.613 10.407 -0.759 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.173 10.993 -0.170 1.00 0.00 H new ATOM 317 N TRP A 18 -9.884 7.931 1.670 1.00 0.00 N ATOM 318 CA TRP A 18 -11.304 7.739 1.944 1.00 0.00 C ATOM 319 C TRP A 18 -11.662 8.228 3.344 1.00 0.00 C ATOM 320 O TRP A 18 -12.731 8.801 3.556 1.00 0.00 O ATOM 321 CB TRP A 18 -11.683 6.263 1.794 1.00 0.00 C ATOM 322 CG TRP A 18 -11.098 5.616 0.576 1.00 0.00 C ATOM 323 CD1 TRP A 18 -10.517 4.382 0.504 1.00 0.00 C ATOM 324 CD2 TRP A 18 -11.037 6.167 -0.745 1.00 0.00 C ATOM 325 NE1 TRP A 18 -10.097 4.133 -0.780 1.00 0.00 N ATOM 326 CE2 TRP A 18 -10.405 5.213 -1.566 1.00 0.00 C ATOM 327 CE3 TRP A 18 -11.455 7.373 -1.315 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -10.183 5.429 -2.923 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -11.234 7.586 -2.663 1.00 0.00 C ATOM 330 CH2 TRP A 18 -10.603 6.618 -3.454 1.00 0.00 C ATOM 0 H TRP A 18 -9.309 7.101 1.813 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.868 8.326 1.219 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -11.352 5.719 2.679 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -12.769 6.177 1.755 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -10.404 3.702 1.335 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.632 3.283 -1.097 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -11.942 8.125 -0.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.696 4.684 -3.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -11.553 8.514 -3.113 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -10.445 6.814 -4.504 1.00 0.00 H new ATOM 341 N LYS A 19 -10.765 7.997 4.297 1.00 0.00 N ATOM 342 CA LYS A 19 -10.993 8.416 5.676 1.00 0.00 C ATOM 343 C LYS A 19 -10.573 9.868 5.883 1.00 0.00 C ATOM 344 O LYS A 19 -11.138 10.576 6.716 1.00 0.00 O ATOM 345 CB LYS A 19 -10.227 7.508 6.642 1.00 0.00 C ATOM 346 CG LYS A 19 -8.725 7.508 6.417 1.00 0.00 C ATOM 347 CD LYS A 19 -7.965 7.336 7.722 1.00 0.00 C ATOM 348 CE LYS A 19 -6.692 6.528 7.523 1.00 0.00 C ATOM 349 NZ LYS A 19 -6.960 5.230 6.845 1.00 0.00 N ATOM 0 H LYS A 19 -9.875 7.523 4.141 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.061 8.334 5.880 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.432 7.824 7.665 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.601 6.489 6.543 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.459 6.703 5.731 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.427 8.443 5.942 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.716 8.315 8.131 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.603 6.838 8.453 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.983 7.107 6.932 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.224 6.343 8.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.403 4.479 7.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.972 5.003 6.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.692 5.300 5.843 1.00 0.00 H new HETATM 363 N NH2 A 20 -9.578 10.309 5.121 1.00 0.00 N TER 366 NH2 A 20