USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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= -0.0258 (180deg=-0.194) 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 156:sc= -0.0435 (180deg=-0.263) 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 K(o=0,f=-0.71) USER MOD Single : A 17 ASN : amide:sc= -0.34 K(o=-0.34,f=-2.5!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.400 8.058 14.317 1.00 0.00 N ATOM 2 CA ALA A 1 0.758 6.696 14.789 1.00 0.00 C ATOM 3 C ALA A 1 0.121 5.626 13.909 1.00 0.00 C ATOM 4 O ALA A 1 0.668 4.535 13.747 1.00 0.00 O ATOM 5 CB ALA A 1 0.331 6.511 16.238 1.00 0.00 C ATOM 0 H1 ALA A 1 1.010 8.759 14.784 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.533 8.115 13.287 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.594 8.256 14.549 1.00 0.00 H new ATOM 0 HA ALA A 1 1.841 6.588 14.723 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.599 5.508 16.571 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.835 7.248 16.863 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.748 6.644 16.319 1.00 0.00 H new ATOM 13 N LYS A 2 -1.038 5.946 13.343 1.00 0.00 N ATOM 14 CA LYS A 2 -1.749 5.012 12.478 1.00 0.00 C ATOM 15 C LYS A 2 -1.394 5.249 11.013 1.00 0.00 C ATOM 16 O LYS A 2 -2.271 5.308 10.151 1.00 0.00 O ATOM 17 CB LYS A 2 -3.260 5.149 12.680 1.00 0.00 C ATOM 18 CG LYS A 2 -4.010 3.830 12.581 1.00 0.00 C ATOM 19 CD LYS A 2 -4.758 3.708 11.263 1.00 0.00 C ATOM 20 CE LYS A 2 -6.099 4.421 11.316 1.00 0.00 C ATOM 21 NZ LYS A 2 -7.135 3.717 10.510 1.00 0.00 N ATOM 0 H LYS A 2 -1.505 6.844 13.468 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.444 4.001 12.746 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.449 5.592 13.658 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.656 5.839 11.936 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.307 3.003 12.679 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.715 3.749 13.409 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.153 4.128 10.460 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.914 2.655 11.028 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.431 4.492 12.352 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.983 5.440 10.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.035 4.235 10.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.830 3.671 9.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.265 2.753 10.877 1.00 0.00 H new ATOM 35 N LYS A 3 -0.101 5.386 10.738 1.00 0.00 N ATOM 36 CA LYS A 3 0.370 5.618 9.377 1.00 0.00 C ATOM 37 C LYS A 3 0.828 4.325 8.720 1.00 0.00 C ATOM 38 O LYS A 3 1.430 4.351 7.647 1.00 0.00 O ATOM 39 CB LYS A 3 1.503 6.647 9.371 1.00 0.00 C ATOM 40 CG LYS A 3 1.129 7.959 8.700 1.00 0.00 C ATOM 41 CD LYS A 3 0.665 8.991 9.715 1.00 0.00 C ATOM 42 CE LYS A 3 0.242 10.285 9.040 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.115 10.179 8.436 1.00 0.00 N ATOM 0 H LYS A 3 0.639 5.340 11.439 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.466 6.010 8.798 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.806 6.847 10.399 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.367 6.221 8.861 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.988 8.347 8.152 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.338 7.783 7.971 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.170 8.589 10.289 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.469 9.194 10.422 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.252 11.095 9.769 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.965 10.544 8.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.366 11.082 7.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.119 9.423 7.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.809 9.957 9.178 1.00 0.00 H new ATOM 57 N VAL A 4 0.495 3.184 9.328 1.00 0.00 N ATOM 58 CA VAL A 4 0.839 1.899 8.731 1.00 0.00 C ATOM 59 C VAL A 4 0.245 1.844 7.329 1.00 0.00 C ATOM 60 O VAL A 4 0.669 1.064 6.476 1.00 0.00 O ATOM 61 CB VAL A 4 0.315 0.715 9.567 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.196 0.798 9.729 1.00 0.00 C ATOM 63 CG2 VAL A 4 0.720 -0.609 8.936 1.00 0.00 C ATOM 0 H VAL A 4 -0.003 3.126 10.216 1.00 0.00 H new ATOM 0 HA VAL A 4 1.925 1.812 8.695 1.00 0.00 H new ATOM 0 HB VAL A 4 0.765 0.770 10.558 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.545 -0.047 10.322 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.457 1.728 10.234 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.669 0.772 8.747 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.340 -1.432 9.542 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.303 -0.676 7.931 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.807 -0.669 8.883 1.00 0.00 H new ATOM 73 N SER A 5 -0.730 2.725 7.113 1.00 0.00 N ATOM 74 CA SER A 5 -1.413 2.872 5.842 1.00 0.00 C ATOM 75 C SER A 5 -0.435 2.802 4.681 1.00 0.00 C ATOM 76 O SER A 5 -0.770 2.342 3.593 1.00 0.00 O ATOM 77 CB SER A 5 -2.136 4.217 5.829 1.00 0.00 C ATOM 78 OG SER A 5 -3.110 4.273 4.801 1.00 0.00 O ATOM 0 H SER A 5 -1.069 3.364 7.832 1.00 0.00 H new ATOM 0 HA SER A 5 -2.126 2.056 5.726 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.614 4.384 6.794 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.412 5.019 5.689 1.00 0.00 H new ATOM 0 HG SER A 5 -3.556 5.145 4.820 1.00 0.00 H new ATOM 84 N LYS A 6 0.777 3.262 4.934 1.00 0.00 N ATOM 85 CA LYS A 6 1.825 3.255 3.924 1.00 0.00 C ATOM 86 C LYS A 6 2.121 1.828 3.488 1.00 0.00 C ATOM 87 O LYS A 6 2.150 1.527 2.295 1.00 0.00 O ATOM 88 CB LYS A 6 3.095 3.918 4.461 1.00 0.00 C ATOM 89 CG LYS A 6 3.920 4.611 3.388 1.00 0.00 C ATOM 90 CD LYS A 6 3.228 5.865 2.877 1.00 0.00 C ATOM 91 CE LYS A 6 3.891 6.391 1.614 1.00 0.00 C ATOM 92 NZ LYS A 6 2.892 6.895 0.631 1.00 0.00 N ATOM 0 H LYS A 6 1.063 3.647 5.834 1.00 0.00 H new ATOM 0 HA LYS A 6 1.478 3.824 3.061 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.820 4.647 5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.710 3.163 4.950 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.898 4.873 3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.091 3.925 2.559 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.179 5.647 2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.250 6.635 3.649 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.582 7.193 1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.482 5.597 1.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.384 7.245 -0.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.248 6.123 0.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.345 7.670 1.058 1.00 0.00 H new ATOM 106 N ARG A 7 2.317 0.945 4.463 1.00 0.00 N ATOM 107 CA ARG A 7 2.583 -0.453 4.164 1.00 0.00 C ATOM 108 C ARG A 7 1.375 -1.060 3.469 1.00 0.00 C ATOM 109 O ARG A 7 1.511 -1.827 2.515 1.00 0.00 O ATOM 110 CB ARG A 7 2.903 -1.229 5.440 1.00 0.00 C ATOM 111 CG ARG A 7 4.272 -0.912 6.019 1.00 0.00 C ATOM 112 CD ARG A 7 5.387 -1.493 5.165 1.00 0.00 C ATOM 113 NE ARG A 7 6.707 -1.238 5.739 1.00 0.00 N ATOM 114 CZ ARG A 7 7.846 -1.353 5.059 1.00 0.00 C ATOM 115 NH1 ARG A 7 7.831 -1.717 3.783 1.00 0.00 N ATOM 116 NH2 ARG A 7 9.002 -1.102 5.657 1.00 0.00 N ATOM 0 H ARG A 7 2.296 1.172 5.457 1.00 0.00 H new ATOM 0 HA ARG A 7 3.449 -0.514 3.505 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.142 -1.010 6.189 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.845 -2.297 5.230 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.395 0.168 6.094 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.342 -1.312 7.031 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.240 -2.568 5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.338 -1.064 4.164 1.00 0.00 H new ATOM 0 HE ARG A 7 6.759 -0.955 6.718 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.944 -1.910 3.318 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.707 -1.803 3.267 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.019 -0.821 6.637 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.875 -1.190 5.137 1.00 0.00 H new ATOM 130 N LEU A 8 0.190 -0.687 3.940 1.00 0.00 N ATOM 131 CA LEU A 8 -1.046 -1.171 3.348 1.00 0.00 C ATOM 132 C LEU A 8 -1.165 -0.640 1.929 1.00 0.00 C ATOM 133 O LEU A 8 -1.562 -1.362 1.014 1.00 0.00 O ATOM 134 CB LEU A 8 -2.251 -0.730 4.181 1.00 0.00 C ATOM 135 CG LEU A 8 -2.612 -1.658 5.342 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.747 -1.068 6.164 1.00 0.00 C ATOM 137 CD2 LEU A 8 -2.988 -3.038 4.822 1.00 0.00 C ATOM 0 H LEU A 8 0.062 -0.052 4.728 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.029 -2.261 3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.053 0.265 4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.116 -0.643 3.523 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.739 -1.759 5.987 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.990 -1.742 6.985 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.441 -0.102 6.566 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.625 -0.936 5.531 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.242 -3.686 5.661 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.846 -2.954 4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.145 -3.463 4.277 1.00 0.00 H new ATOM 149 N GLU A 9 -0.797 0.627 1.749 1.00 0.00 N ATOM 150 CA GLU A 9 -0.842 1.248 0.435 1.00 0.00 C ATOM 151 C GLU A 9 0.095 0.521 -0.523 1.00 0.00 C ATOM 152 O GLU A 9 -0.122 0.513 -1.734 1.00 0.00 O ATOM 153 CB GLU A 9 -0.457 2.726 0.528 1.00 0.00 C ATOM 154 CG GLU A 9 -0.801 3.524 -0.719 1.00 0.00 C ATOM 155 CD GLU A 9 -0.565 5.011 -0.542 1.00 0.00 C ATOM 156 OE1 GLU A 9 -1.369 5.661 0.158 1.00 0.00 O ATOM 157 OE2 GLU A 9 0.424 5.526 -1.105 1.00 0.00 O ATOM 0 H GLU A 9 -0.466 1.238 2.496 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.861 1.178 0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.962 3.171 1.385 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.614 2.803 0.714 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.202 3.162 -1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.846 3.354 -0.978 1.00 0.00 H new ATOM 164 N LYS A 10 1.137 -0.100 0.031 1.00 0.00 N ATOM 165 CA LYS A 10 2.098 -0.839 -0.777 1.00 0.00 C ATOM 166 C LYS A 10 1.449 -2.088 -1.363 1.00 0.00 C ATOM 167 O LYS A 10 1.697 -2.448 -2.513 1.00 0.00 O ATOM 168 CB LYS A 10 3.316 -1.226 0.064 1.00 0.00 C ATOM 169 CG LYS A 10 4.593 -1.374 -0.747 1.00 0.00 C ATOM 170 CD LYS A 10 4.965 -2.836 -0.942 1.00 0.00 C ATOM 171 CE LYS A 10 6.465 -3.049 -0.825 1.00 0.00 C ATOM 172 NZ LYS A 10 6.954 -2.814 0.562 1.00 0.00 N ATOM 0 H LYS A 10 1.334 -0.104 1.032 1.00 0.00 H new ATOM 0 HA LYS A 10 2.426 -0.197 -1.595 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.470 -0.470 0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.110 -2.166 0.576 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.465 -0.898 -1.719 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.408 -0.855 -0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.451 -3.446 -0.199 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.624 -3.172 -1.921 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.712 -4.066 -1.129 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.981 -2.377 -1.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.841 -3.336 0.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.122 -1.797 0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.240 -3.144 1.242 1.00 0.00 H new ATOM 186 N LEU A 11 0.612 -2.742 -0.562 1.00 0.00 N ATOM 187 CA LEU A 11 -0.079 -3.948 -1.000 1.00 0.00 C ATOM 188 C LEU A 11 -1.137 -3.615 -2.048 1.00 0.00 C ATOM 189 O LEU A 11 -1.334 -4.363 -3.005 1.00 0.00 O ATOM 190 CB LEU A 11 -0.726 -4.653 0.195 1.00 0.00 C ATOM 191 CG LEU A 11 0.082 -5.813 0.777 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.327 -6.876 -0.282 1.00 0.00 C ATOM 193 CD2 LEU A 11 1.400 -5.311 1.346 1.00 0.00 C ATOM 0 H LEU A 11 0.397 -2.456 0.393 1.00 0.00 H new ATOM 0 HA LEU A 11 0.654 -4.617 -1.451 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.897 -3.918 0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.703 -5.028 -0.109 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.493 -6.262 1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.904 -7.694 0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.628 -7.257 -0.643 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.882 -6.441 -1.113 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.962 -6.150 1.756 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.981 -4.837 0.555 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.203 -4.586 2.136 1.00 0.00 H new ATOM 205 N PHE A 12 -1.815 -2.487 -1.859 1.00 0.00 N ATOM 206 CA PHE A 12 -2.852 -2.054 -2.788 1.00 0.00 C ATOM 207 C PHE A 12 -2.243 -1.600 -4.110 1.00 0.00 C ATOM 208 O PHE A 12 -2.829 -1.797 -5.175 1.00 0.00 O ATOM 209 CB PHE A 12 -3.675 -0.919 -2.173 1.00 0.00 C ATOM 210 CG PHE A 12 -5.154 -1.060 -2.395 1.00 0.00 C ATOM 211 CD1 PHE A 12 -5.660 -1.272 -3.667 1.00 0.00 C ATOM 212 CD2 PHE A 12 -6.037 -0.980 -1.330 1.00 0.00 C ATOM 213 CE1 PHE A 12 -7.021 -1.402 -3.873 1.00 0.00 C ATOM 214 CE2 PHE A 12 -7.398 -1.109 -1.530 1.00 0.00 C ATOM 215 CZ PHE A 12 -7.891 -1.320 -2.803 1.00 0.00 C ATOM 0 H PHE A 12 -1.665 -1.857 -1.071 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.507 -2.903 -2.984 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.479 -0.879 -1.102 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.342 0.030 -2.594 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.984 -1.336 -4.507 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.657 -0.815 -0.333 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.404 -1.567 -4.869 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -8.076 -1.045 -0.692 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.955 -1.421 -2.962 1.00 0.00 H new ATOM 225 N SER A 13 -1.064 -0.992 -4.035 1.00 0.00 N ATOM 226 CA SER A 13 -0.375 -0.510 -5.226 1.00 0.00 C ATOM 227 C SER A 13 -0.089 -1.657 -6.190 1.00 0.00 C ATOM 228 O SER A 13 -0.138 -1.484 -7.408 1.00 0.00 O ATOM 229 CB SER A 13 0.932 0.184 -4.839 1.00 0.00 C ATOM 230 OG SER A 13 0.738 1.576 -4.663 1.00 0.00 O ATOM 0 H SER A 13 -0.566 -0.821 -3.162 1.00 0.00 H new ATOM 0 HA SER A 13 -1.025 0.208 -5.726 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.320 -0.252 -3.918 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.681 0.013 -5.612 1.00 0.00 H new ATOM 0 HG SER A 13 1.588 1.996 -4.414 1.00 0.00 H new ATOM 236 N LYS A 14 0.210 -2.828 -5.637 1.00 0.00 N ATOM 237 CA LYS A 14 0.504 -4.004 -6.448 1.00 0.00 C ATOM 238 C LYS A 14 -0.739 -4.471 -7.198 1.00 0.00 C ATOM 239 O LYS A 14 -0.644 -5.011 -8.301 1.00 0.00 O ATOM 240 CB LYS A 14 1.038 -5.135 -5.568 1.00 0.00 C ATOM 241 CG LYS A 14 1.714 -6.248 -6.352 1.00 0.00 C ATOM 242 CD LYS A 14 1.411 -7.614 -5.756 1.00 0.00 C ATOM 243 CE LYS A 14 1.927 -7.727 -4.331 1.00 0.00 C ATOM 244 NZ LYS A 14 1.221 -8.793 -3.568 1.00 0.00 N ATOM 0 H LYS A 14 0.255 -2.988 -4.631 1.00 0.00 H new ATOM 0 HA LYS A 14 1.266 -3.731 -7.178 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.749 -4.722 -4.852 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.214 -5.556 -4.992 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.378 -6.220 -7.389 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.792 -6.085 -6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.335 -7.787 -5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.866 -8.390 -6.372 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.996 -7.940 -4.348 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.800 -6.772 -3.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.602 -8.838 -2.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.204 -8.577 -3.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.363 -9.709 -4.039 1.00 0.00 H new ATOM 258 N ILE A 15 -1.904 -4.260 -6.594 1.00 0.00 N ATOM 259 CA ILE A 15 -3.165 -4.660 -7.206 1.00 0.00 C ATOM 260 C ILE A 15 -3.609 -3.651 -8.259 1.00 0.00 C ATOM 261 O ILE A 15 -4.262 -4.009 -9.240 1.00 0.00 O ATOM 262 CB ILE A 15 -4.279 -4.809 -6.152 1.00 0.00 C ATOM 263 CG1 ILE A 15 -3.790 -5.655 -4.976 1.00 0.00 C ATOM 264 CG2 ILE A 15 -5.520 -5.428 -6.777 1.00 0.00 C ATOM 265 CD1 ILE A 15 -4.812 -5.803 -3.870 1.00 0.00 C ATOM 0 H ILE A 15 -2.001 -3.814 -5.682 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.993 -5.626 -7.681 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.539 -3.819 -5.778 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.516 -6.645 -5.341 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.886 -5.204 -4.566 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.298 -5.527 -6.020 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -5.878 -4.789 -7.584 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.274 -6.412 -7.175 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.396 -6.415 -3.070 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.069 -4.819 -3.478 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.708 -6.282 -4.264 1.00 0.00 H new ATOM 277 N GLN A 16 -3.250 -2.388 -8.051 1.00 0.00 N ATOM 278 CA GLN A 16 -3.611 -1.327 -8.983 1.00 0.00 C ATOM 279 C GLN A 16 -2.561 -1.187 -10.081 1.00 0.00 C ATOM 280 O GLN A 16 -2.882 -0.862 -11.224 1.00 0.00 O ATOM 281 CB GLN A 16 -3.769 0.001 -8.241 1.00 0.00 C ATOM 282 CG GLN A 16 -4.553 1.044 -9.021 1.00 0.00 C ATOM 283 CD GLN A 16 -6.042 0.982 -8.742 1.00 0.00 C ATOM 284 OE1 GLN A 16 -6.574 -0.065 -8.373 1.00 0.00 O ATOM 285 NE2 GLN A 16 -6.724 2.108 -8.918 1.00 0.00 N ATOM 0 H GLN A 16 -2.709 -2.075 -7.245 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.562 -1.592 -9.445 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.269 -0.181 -7.290 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.781 0.399 -8.011 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.181 2.037 -8.769 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.380 0.900 -10.088 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.243 2.953 -9.225 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.729 2.128 -8.746 1.00 0.00 H new ATOM 294 N ASN A 17 -1.305 -1.437 -9.725 1.00 0.00 N ATOM 295 CA ASN A 17 -0.206 -1.339 -10.680 1.00 0.00 C ATOM 296 C ASN A 17 -0.383 -2.340 -11.816 1.00 0.00 C ATOM 297 O ASN A 17 -1.300 -3.161 -11.797 1.00 0.00 O ATOM 298 CB ASN A 17 1.131 -1.580 -9.977 1.00 0.00 C ATOM 299 CG ASN A 17 1.713 -0.309 -9.391 1.00 0.00 C ATOM 300 OD1 ASN A 17 1.271 0.795 -9.709 1.00 0.00 O ATOM 301 ND2 ASN A 17 2.713 -0.459 -8.529 1.00 0.00 N ATOM 0 H ASN A 17 -1.023 -1.709 -8.783 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.211 -0.334 -11.101 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.994 -2.313 -9.182 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.840 -2.007 -10.686 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.146 0.360 -8.102 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.048 -1.393 -8.294 1.00 0.00 H new ATOM 308 N ASP A 18 0.503 -2.268 -12.805 1.00 0.00 N ATOM 309 CA ASP A 18 0.446 -3.169 -13.951 1.00 0.00 C ATOM 310 C ASP A 18 1.365 -4.370 -13.749 1.00 0.00 C ATOM 311 O ASP A 18 1.947 -4.885 -14.704 1.00 0.00 O ATOM 312 CB ASP A 18 0.834 -2.425 -15.230 1.00 0.00 C ATOM 313 CG ASP A 18 0.081 -2.932 -16.444 1.00 0.00 C ATOM 314 OD1 ASP A 18 -0.191 -4.149 -16.508 1.00 0.00 O ATOM 315 OD2 ASP A 18 -0.237 -2.111 -17.330 1.00 0.00 O ATOM 0 H ASP A 18 1.269 -1.595 -12.836 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.578 -3.531 -14.045 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.637 -1.361 -15.102 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.905 -2.533 -15.399 1.00 0.00 H new ATOM 320 N LYS A 19 1.492 -4.813 -12.502 1.00 0.00 N ATOM 321 CA LYS A 19 2.341 -5.954 -12.180 1.00 0.00 C ATOM 322 C LYS A 19 1.542 -7.253 -12.215 1.00 0.00 C ATOM 323 O LYS A 19 0.734 -7.522 -11.327 1.00 0.00 O ATOM 324 CB LYS A 19 2.978 -5.769 -10.801 1.00 0.00 C ATOM 325 CG LYS A 19 4.330 -5.078 -10.843 1.00 0.00 C ATOM 326 CD LYS A 19 4.866 -4.815 -9.445 1.00 0.00 C ATOM 327 CE LYS A 19 5.698 -5.982 -8.939 1.00 0.00 C ATOM 328 NZ LYS A 19 7.133 -5.844 -9.310 1.00 0.00 N ATOM 0 H LYS A 19 1.018 -4.399 -11.699 1.00 0.00 H new ATOM 0 HA LYS A 19 3.129 -6.013 -12.931 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.302 -5.189 -10.173 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.093 -6.745 -10.329 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.038 -5.696 -11.395 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.241 -4.135 -11.383 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.473 -3.910 -9.451 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.035 -4.637 -8.763 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.608 -6.048 -7.855 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.305 -6.912 -9.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.666 -6.660 -8.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.222 -5.806 -10.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.516 -4.969 -8.898 1.00 0.00 H new HETATM 342 N NH2 A 20 1.771 -8.057 -13.247 1.00 0.00 N TER 345 NH2 A 20