USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 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+ 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+ 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 11 SER OG : rot -18:sc= 1.2 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0124 (180deg=-0.177) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.0062) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.546 5.258 5.848 1.00 0.00 N ATOM 2 CA ALA A 1 -11.095 5.035 5.620 1.00 0.00 C ATOM 3 C ALA A 1 -10.328 6.353 5.646 1.00 0.00 C ATOM 4 O ALA A 1 -10.135 6.990 4.610 1.00 0.00 O ATOM 5 CB ALA A 1 -10.872 4.324 4.294 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.045 4.346 5.826 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.687 5.707 6.776 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.923 5.878 5.103 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.719 4.406 6.427 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.804 4.167 4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.382 3.361 4.307 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.270 4.934 3.483 1.00 0.00 H new ATOM 13 N LYS A 2 -9.895 6.757 6.836 1.00 0.00 N ATOM 14 CA LYS A 2 -9.150 8.002 6.993 1.00 0.00 C ATOM 15 C LYS A 2 -7.649 7.744 7.096 1.00 0.00 C ATOM 16 O LYS A 2 -6.843 8.668 6.985 1.00 0.00 O ATOM 17 CB LYS A 2 -9.638 8.760 8.230 1.00 0.00 C ATOM 18 CG LYS A 2 -9.828 10.250 7.994 1.00 0.00 C ATOM 19 CD LYS A 2 -11.138 10.748 8.584 1.00 0.00 C ATOM 20 CE LYS A 2 -11.799 11.777 7.682 1.00 0.00 C ATOM 21 NZ LYS A 2 -13.277 11.802 7.857 1.00 0.00 N ATOM 0 H LYS A 2 -10.046 6.242 7.704 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.328 8.610 6.106 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.583 8.329 8.560 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.922 8.617 9.040 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.997 10.798 8.438 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.809 10.455 6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.814 9.906 8.734 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.953 11.187 9.564 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.391 12.764 7.898 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.560 11.554 6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.689 12.517 7.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.670 10.867 7.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.506 12.040 8.843 1.00 0.00 H new ATOM 35 N LYS A 3 -7.281 6.488 7.309 1.00 0.00 N ATOM 36 CA LYS A 3 -5.875 6.113 7.428 1.00 0.00 C ATOM 37 C LYS A 3 -5.634 4.686 6.958 1.00 0.00 C ATOM 38 O LYS A 3 -4.571 4.120 7.208 1.00 0.00 O ATOM 39 CB LYS A 3 -5.399 6.279 8.872 1.00 0.00 C ATOM 40 CG LYS A 3 -3.887 6.229 9.025 1.00 0.00 C ATOM 41 CD LYS A 3 -3.392 7.262 10.024 1.00 0.00 C ATOM 42 CE LYS A 3 -2.158 6.774 10.767 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.147 7.854 10.935 1.00 0.00 N ATOM 0 H LYS A 3 -7.935 5.711 7.403 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.301 6.779 6.784 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.763 7.231 9.259 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.844 5.495 9.485 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.586 5.233 9.351 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.417 6.403 8.057 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.160 8.191 9.503 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.183 7.486 10.739 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.450 6.395 11.746 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.712 5.941 10.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.322 7.481 11.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.849 8.199 10.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.563 8.638 11.476 1.00 0.00 H new ATOM 57 N VAL A 4 -6.593 4.119 6.223 1.00 0.00 N ATOM 58 CA VAL A 4 -6.413 2.781 5.677 1.00 0.00 C ATOM 59 C VAL A 4 -5.185 2.792 4.777 1.00 0.00 C ATOM 60 O VAL A 4 -4.604 1.754 4.461 1.00 0.00 O ATOM 61 CB VAL A 4 -7.643 2.314 4.874 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.451 0.890 4.375 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.904 2.426 5.717 1.00 0.00 C ATOM 0 H VAL A 4 -7.485 4.559 5.997 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.284 2.082 6.504 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.754 2.964 4.006 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.331 0.580 3.811 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.573 0.845 3.731 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.312 0.222 5.225 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.762 2.092 5.134 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.804 1.803 6.606 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.050 3.464 6.017 1.00 0.00 H new ATOM 73 N PHE A 5 -4.792 4.009 4.402 1.00 0.00 N ATOM 74 CA PHE A 5 -3.628 4.255 3.575 1.00 0.00 C ATOM 75 C PHE A 5 -2.453 3.395 4.009 1.00 0.00 C ATOM 76 O PHE A 5 -1.611 3.012 3.200 1.00 0.00 O ATOM 77 CB PHE A 5 -3.258 5.733 3.682 1.00 0.00 C ATOM 78 CG PHE A 5 -2.334 6.208 2.597 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.827 6.530 1.343 1.00 0.00 C ATOM 80 CD2 PHE A 5 -0.974 6.331 2.831 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.980 6.967 0.342 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.123 6.767 1.834 1.00 0.00 C ATOM 83 CZ PHE A 5 -0.626 7.086 0.588 1.00 0.00 C ATOM 0 H PHE A 5 -5.286 4.860 4.672 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.864 3.997 2.543 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.170 6.329 3.656 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.789 5.911 4.650 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.885 6.439 1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.575 6.083 3.803 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.376 7.215 -0.631 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.935 6.858 2.029 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.038 7.428 -0.192 1.00 0.00 H new ATOM 93 N LYS A 6 -2.413 3.097 5.295 1.00 0.00 N ATOM 94 CA LYS A 6 -1.351 2.276 5.858 1.00 0.00 C ATOM 95 C LYS A 6 -1.371 0.893 5.226 1.00 0.00 C ATOM 96 O LYS A 6 -0.344 0.398 4.761 1.00 0.00 O ATOM 97 CB LYS A 6 -1.500 2.170 7.378 1.00 0.00 C ATOM 98 CG LYS A 6 -0.256 2.597 8.141 1.00 0.00 C ATOM 99 CD LYS A 6 0.757 1.467 8.232 1.00 0.00 C ATOM 100 CE LYS A 6 1.933 1.843 9.118 1.00 0.00 C ATOM 101 NZ LYS A 6 3.074 0.899 8.958 1.00 0.00 N ATOM 0 H LYS A 6 -3.106 3.412 5.974 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.393 2.749 5.641 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.341 2.786 7.696 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.742 1.140 7.640 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.199 3.456 7.647 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.536 2.918 9.144 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.273 0.574 8.628 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.117 1.219 7.234 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.261 2.854 8.876 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.614 1.853 10.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.855 1.191 9.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.768 -0.062 9.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.396 0.908 7.969 1.00 0.00 H new ATOM 115 N ARG A 7 -2.550 0.279 5.191 1.00 0.00 N ATOM 116 CA ARG A 7 -2.690 -1.038 4.587 1.00 0.00 C ATOM 117 C ARG A 7 -2.366 -0.952 3.104 1.00 0.00 C ATOM 118 O ARG A 7 -1.712 -1.833 2.546 1.00 0.00 O ATOM 119 CB ARG A 7 -4.105 -1.580 4.788 1.00 0.00 C ATOM 120 CG ARG A 7 -4.224 -2.556 5.948 1.00 0.00 C ATOM 121 CD ARG A 7 -4.382 -1.830 7.274 1.00 0.00 C ATOM 122 NE ARG A 7 -5.281 -2.539 8.182 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.991 -3.709 8.748 1.00 0.00 C ATOM 124 NH1 ARG A 7 -3.829 -4.302 8.505 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.866 -4.287 9.560 1.00 0.00 N ATOM 0 H ARG A 7 -3.413 0.669 5.570 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.994 -1.723 5.071 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.785 -0.745 4.956 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.429 -2.075 3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.080 -3.211 5.787 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.339 -3.191 5.983 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.405 -1.718 7.745 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.766 -0.826 7.094 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.183 -2.113 8.395 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.152 -3.862 7.882 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.613 -5.198 8.942 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.760 -3.835 9.751 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.644 -5.183 9.994 1.00 0.00 H new ATOM 139 N LEU A 8 -2.811 0.132 2.478 1.00 0.00 N ATOM 140 CA LEU A 8 -2.548 0.352 1.066 1.00 0.00 C ATOM 141 C LEU A 8 -1.055 0.549 0.856 1.00 0.00 C ATOM 142 O LEU A 8 -0.474 0.024 -0.094 1.00 0.00 O ATOM 143 CB LEU A 8 -3.324 1.569 0.556 1.00 0.00 C ATOM 144 CG LEU A 8 -4.593 1.243 -0.233 1.00 0.00 C ATOM 145 CD1 LEU A 8 -5.792 1.156 0.699 1.00 0.00 C ATOM 146 CD2 LEU A 8 -4.830 2.285 -1.315 1.00 0.00 C ATOM 0 H LEU A 8 -3.354 0.869 2.927 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.879 -0.520 0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.594 2.192 1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.664 2.163 -0.076 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.461 0.274 -0.714 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.686 0.923 0.121 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.623 0.372 1.437 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.927 2.110 1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.737 2.037 -1.866 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.941 3.267 -0.856 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.982 2.298 -1.999 1.00 0.00 H new ATOM 158 N GLU A 9 -0.434 1.297 1.766 1.00 0.00 N ATOM 159 CA GLU A 9 0.998 1.544 1.691 1.00 0.00 C ATOM 160 C GLU A 9 1.763 0.231 1.807 1.00 0.00 C ATOM 161 O GLU A 9 2.866 0.095 1.276 1.00 0.00 O ATOM 162 CB GLU A 9 1.432 2.508 2.798 1.00 0.00 C ATOM 163 CG GLU A 9 1.615 3.939 2.321 1.00 0.00 C ATOM 164 CD GLU A 9 2.565 4.729 3.200 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.654 4.206 3.518 1.00 0.00 O ATOM 166 OE2 GLU A 9 2.220 5.870 3.571 1.00 0.00 O ATOM 0 H GLU A 9 -0.900 1.739 2.558 1.00 0.00 H new ATOM 0 HA GLU A 9 1.223 1.999 0.727 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.688 2.492 3.595 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.369 2.155 3.229 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.993 3.932 1.299 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.646 4.438 2.299 1.00 0.00 H new ATOM 173 N LYS A 10 1.166 -0.740 2.497 1.00 0.00 N ATOM 174 CA LYS A 10 1.792 -2.043 2.667 1.00 0.00 C ATOM 175 C LYS A 10 1.809 -2.798 1.344 1.00 0.00 C ATOM 176 O LYS A 10 2.820 -3.389 0.965 1.00 0.00 O ATOM 177 CB LYS A 10 1.048 -2.857 3.728 1.00 0.00 C ATOM 178 CG LYS A 10 1.671 -2.764 5.112 1.00 0.00 C ATOM 179 CD LYS A 10 1.116 -3.827 6.048 1.00 0.00 C ATOM 180 CE LYS A 10 0.435 -3.206 7.258 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.445 -4.181 7.960 1.00 0.00 N ATOM 0 H LYS A 10 0.254 -0.646 2.944 1.00 0.00 H new ATOM 0 HA LYS A 10 2.819 -1.893 2.998 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.015 -2.513 3.780 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.021 -3.902 3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.752 -2.876 5.033 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.483 -1.775 5.531 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.403 -4.451 5.509 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.924 -4.479 6.379 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.191 -2.836 7.950 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.156 -2.346 6.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.891 -3.720 8.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.182 -4.516 7.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.123 -4.990 8.285 1.00 0.00 H new ATOM 195 N SER A 11 0.680 -2.767 0.641 1.00 0.00 N ATOM 196 CA SER A 11 0.562 -3.440 -0.646 1.00 0.00 C ATOM 197 C SER A 11 1.394 -2.728 -1.709 1.00 0.00 C ATOM 198 O SER A 11 1.861 -3.349 -2.663 1.00 0.00 O ATOM 199 CB SER A 11 -0.904 -3.499 -1.081 1.00 0.00 C ATOM 200 OG SER A 11 -1.422 -2.199 -1.305 1.00 0.00 O ATOM 0 H SER A 11 -0.165 -2.282 0.942 1.00 0.00 H new ATOM 0 HA SER A 11 0.941 -4.456 -0.535 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.993 -4.091 -1.992 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.494 -4.002 -0.315 1.00 0.00 H new ATOM 0 HG SER A 11 -0.850 -1.538 -0.862 1.00 0.00 H new ATOM 206 N PHE A 12 1.574 -1.420 -1.537 1.00 0.00 N ATOM 207 CA PHE A 12 2.350 -0.624 -2.483 1.00 0.00 C ATOM 208 C PHE A 12 3.759 -1.187 -2.646 1.00 0.00 C ATOM 209 O PHE A 12 4.366 -1.066 -3.710 1.00 0.00 O ATOM 210 CB PHE A 12 2.421 0.831 -2.017 1.00 0.00 C ATOM 211 CG PHE A 12 2.693 1.804 -3.129 1.00 0.00 C ATOM 212 CD1 PHE A 12 3.993 2.113 -3.496 1.00 0.00 C ATOM 213 CD2 PHE A 12 1.647 2.410 -3.808 1.00 0.00 C ATOM 214 CE1 PHE A 12 4.245 3.008 -4.519 1.00 0.00 C ATOM 215 CE2 PHE A 12 1.893 3.305 -4.831 1.00 0.00 C ATOM 216 CZ PHE A 12 3.194 3.604 -5.187 1.00 0.00 C ATOM 0 H PHE A 12 1.193 -0.891 -0.753 1.00 0.00 H new ATOM 0 HA PHE A 12 1.849 -0.666 -3.450 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.480 1.096 -1.535 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.203 0.925 -1.263 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.819 1.649 -2.977 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.628 2.180 -3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.263 3.241 -4.795 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.069 3.770 -5.352 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.389 4.303 -5.987 1.00 0.00 H new ATOM 226 N SER A 13 4.272 -1.803 -1.586 1.00 0.00 N ATOM 227 CA SER A 13 5.609 -2.385 -1.613 1.00 0.00 C ATOM 228 C SER A 13 5.720 -3.437 -2.712 1.00 0.00 C ATOM 229 O SER A 13 6.763 -3.574 -3.351 1.00 0.00 O ATOM 230 CB SER A 13 5.946 -3.008 -0.257 1.00 0.00 C ATOM 231 OG SER A 13 7.307 -2.799 0.077 1.00 0.00 O ATOM 0 H SER A 13 3.782 -1.912 -0.698 1.00 0.00 H new ATOM 0 HA SER A 13 6.322 -1.588 -1.824 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.309 -2.575 0.514 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.735 -4.077 -0.282 1.00 0.00 H new ATOM 0 HG SER A 13 7.496 -3.205 0.949 1.00 0.00 H new ATOM 237 N LYS A 14 4.636 -4.175 -2.928 1.00 0.00 N ATOM 238 CA LYS A 14 4.611 -5.213 -3.952 1.00 0.00 C ATOM 239 C LYS A 14 4.788 -4.605 -5.339 1.00 0.00 C ATOM 240 O LYS A 14 5.372 -5.224 -6.229 1.00 0.00 O ATOM 241 CB LYS A 14 3.296 -5.993 -3.885 1.00 0.00 C ATOM 242 CG LYS A 14 3.468 -7.491 -4.078 1.00 0.00 C ATOM 243 CD LYS A 14 3.740 -8.194 -2.758 1.00 0.00 C ATOM 244 CE LYS A 14 3.464 -9.685 -2.853 1.00 0.00 C ATOM 245 NZ LYS A 14 2.006 -9.975 -2.940 1.00 0.00 N ATOM 0 H LYS A 14 3.764 -4.074 -2.408 1.00 0.00 H new ATOM 0 HA LYS A 14 5.438 -5.898 -3.765 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.824 -5.811 -2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.618 -5.612 -4.648 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.569 -7.906 -4.534 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.291 -7.678 -4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.778 -8.033 -2.466 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.118 -7.757 -1.977 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.968 -10.092 -3.729 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.883 -10.188 -1.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.837 -10.976 -2.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.492 -9.377 -2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.669 -9.775 -3.903 1.00 0.00 H new ATOM 259 N ILE A 15 4.280 -3.390 -5.515 1.00 0.00 N ATOM 260 CA ILE A 15 4.381 -2.695 -6.791 1.00 0.00 C ATOM 261 C ILE A 15 5.811 -2.234 -7.054 1.00 0.00 C ATOM 262 O ILE A 15 6.245 -2.151 -8.203 1.00 0.00 O ATOM 263 CB ILE A 15 3.443 -1.475 -6.835 1.00 0.00 C ATOM 264 CG1 ILE A 15 2.034 -1.871 -6.380 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.417 -0.873 -8.234 1.00 0.00 C ATOM 266 CD1 ILE A 15 1.231 -2.604 -7.434 1.00 0.00 C ATOM 0 H ILE A 15 3.793 -2.866 -4.788 1.00 0.00 H new ATOM 0 HA ILE A 15 4.084 -3.403 -7.565 1.00 0.00 H new ATOM 0 HB ILE A 15 3.821 -0.717 -6.149 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.113 -2.501 -5.494 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.492 -0.972 -6.085 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.749 -0.012 -8.247 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.422 -0.557 -8.513 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.061 -1.619 -8.945 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.247 -2.850 -7.036 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.119 -1.969 -8.313 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.749 -3.522 -7.713 1.00 0.00 H new ATOM 278 N GLN A 16 6.538 -1.936 -5.982 1.00 0.00 N ATOM 279 CA GLN A 16 7.920 -1.483 -6.097 1.00 0.00 C ATOM 280 C GLN A 16 8.780 -2.533 -6.794 1.00 0.00 C ATOM 281 O GLN A 16 9.747 -2.202 -7.480 1.00 0.00 O ATOM 282 CB GLN A 16 8.492 -1.170 -4.713 1.00 0.00 C ATOM 283 CG GLN A 16 9.209 0.169 -4.640 1.00 0.00 C ATOM 284 CD GLN A 16 9.119 0.804 -3.266 1.00 0.00 C ATOM 285 OE1 GLN A 16 8.043 1.206 -2.825 1.00 0.00 O ATOM 286 NE2 GLN A 16 10.254 0.897 -2.582 1.00 0.00 N ATOM 0 H GLN A 16 6.193 -2.000 -5.024 1.00 0.00 H new ATOM 0 HA GLN A 16 7.931 -0.575 -6.699 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.682 -1.179 -3.984 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.186 -1.961 -4.429 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.257 0.031 -4.904 1.00 0.00 H new ATOM 0 HG3 GLN A 16 8.781 0.847 -5.378 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.123 0.550 -2.987 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.256 1.315 -1.652 1.00 0.00 H new ATOM 295 N ASN A 17 8.422 -3.800 -6.612 1.00 0.00 N ATOM 296 CA ASN A 17 9.161 -4.899 -7.223 1.00 0.00 C ATOM 297 C ASN A 17 8.561 -5.274 -8.575 1.00 0.00 C ATOM 298 O ASN A 17 9.268 -5.728 -9.474 1.00 0.00 O ATOM 299 CB ASN A 17 9.164 -6.117 -6.298 1.00 0.00 C ATOM 300 CG ASN A 17 10.391 -6.987 -6.490 1.00 0.00 C ATOM 301 OD1 ASN A 17 10.372 -7.945 -7.262 1.00 0.00 O ATOM 302 ND2 ASN A 17 11.467 -6.655 -5.786 1.00 0.00 N ATOM 0 H ASN A 17 7.625 -4.091 -6.046 1.00 0.00 H new ATOM 0 HA ASN A 17 10.188 -4.569 -7.380 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.118 -5.783 -5.262 1.00 0.00 H new ATOM 0 HB3 ASN A 17 8.269 -6.711 -6.481 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.323 -7.203 -5.874 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.438 -5.852 -5.158 1.00 0.00 H new ATOM 309 N ASP A 18 7.253 -5.079 -8.711 1.00 0.00 N ATOM 310 CA ASP A 18 6.558 -5.396 -9.953 1.00 0.00 C ATOM 311 C ASP A 18 7.138 -4.603 -11.119 1.00 0.00 C ATOM 312 O ASP A 18 7.156 -5.074 -12.257 1.00 0.00 O ATOM 313 CB ASP A 18 5.063 -5.101 -9.815 1.00 0.00 C ATOM 314 CG ASP A 18 4.207 -6.068 -10.609 1.00 0.00 C ATOM 315 OD1 ASP A 18 4.027 -5.841 -11.824 1.00 0.00 O ATOM 316 OD2 ASP A 18 3.717 -7.052 -10.016 1.00 0.00 O ATOM 0 H ASP A 18 6.654 -4.703 -7.976 1.00 0.00 H new ATOM 0 HA ASP A 18 6.695 -6.458 -10.155 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.781 -5.150 -8.763 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.864 -4.083 -10.151 1.00 0.00 H new ATOM 321 N LYS A 19 7.612 -3.396 -10.829 1.00 0.00 N ATOM 322 CA LYS A 19 8.194 -2.536 -11.852 1.00 0.00 C ATOM 323 C LYS A 19 9.701 -2.754 -11.954 1.00 0.00 C ATOM 324 O LYS A 19 10.443 -2.483 -11.010 1.00 0.00 O ATOM 325 CB LYS A 19 7.899 -1.067 -11.542 1.00 0.00 C ATOM 326 CG LYS A 19 6.601 -0.565 -12.153 1.00 0.00 C ATOM 327 CD LYS A 19 6.654 0.930 -12.422 1.00 0.00 C ATOM 328 CE LYS A 19 5.883 1.297 -13.680 1.00 0.00 C ATOM 329 NZ LYS A 19 6.783 1.472 -14.852 1.00 0.00 N ATOM 0 H LYS A 19 7.604 -2.991 -9.893 1.00 0.00 H new ATOM 0 HA LYS A 19 7.742 -2.796 -12.809 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.857 -0.934 -10.461 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.723 -0.455 -11.907 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.406 -1.097 -13.084 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.772 -0.786 -11.481 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.240 1.469 -11.570 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.692 1.246 -12.525 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.151 0.519 -13.897 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.327 2.219 -13.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.218 1.722 -15.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.465 2.232 -14.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.295 0.585 -15.032 1.00 0.00 H new HETATM 343 N NH2 A 20 10.149 -3.245 -13.103 1.00 0.00 N TER 346 NH2 A 20