USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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+ -113:sc= 0.101 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -104:sc= 0 (180deg=-1.47!) 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= -0.362 K(o=-0.36,f=-1.5) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc=-0.00319 (180deg=-0.159) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.192 16.402 5.646 1.00 0.00 N ATOM 2 CA ALA A 1 -2.778 16.154 6.027 1.00 0.00 C ATOM 3 C ALA A 1 -2.031 15.425 4.916 1.00 0.00 C ATOM 4 O ALA A 1 -2.640 14.931 3.966 1.00 0.00 O ATOM 5 CB ALA A 1 -2.713 15.354 7.320 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.347 17.424 5.533 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.400 15.919 4.749 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.821 16.037 6.389 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.295 17.118 6.183 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.671 15.179 7.588 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.204 15.911 8.118 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.217 14.398 7.182 1.00 0.00 H new ATOM 13 N LYS A 2 -0.710 15.361 5.040 1.00 0.00 N ATOM 14 CA LYS A 2 0.120 14.692 4.044 1.00 0.00 C ATOM 15 C LYS A 2 0.376 13.239 4.436 1.00 0.00 C ATOM 16 O LYS A 2 1.511 12.762 4.394 1.00 0.00 O ATOM 17 CB LYS A 2 1.447 15.439 3.875 1.00 0.00 C ATOM 18 CG LYS A 2 1.750 15.818 2.434 1.00 0.00 C ATOM 19 CD LYS A 2 3.118 16.468 2.306 1.00 0.00 C ATOM 20 CE LYS A 2 3.111 17.581 1.270 1.00 0.00 C ATOM 21 NZ LYS A 2 3.375 17.065 -0.101 1.00 0.00 N ATOM 0 H LYS A 2 -0.191 15.764 5.820 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.413 14.699 3.093 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.426 16.343 4.483 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.256 14.817 4.257 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.708 14.928 1.806 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.985 16.503 2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.423 16.871 3.272 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.855 15.715 2.028 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.146 18.087 1.288 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.865 18.324 1.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.362 17.855 -0.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.307 16.604 -0.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.641 16.375 -0.360 1.00 0.00 H new ATOM 35 N LYS A 3 -0.688 12.539 4.816 1.00 0.00 N ATOM 36 CA LYS A 3 -0.580 11.140 5.215 1.00 0.00 C ATOM 37 C LYS A 3 -0.949 10.215 4.074 1.00 0.00 C ATOM 38 O LYS A 3 -1.550 9.161 4.283 1.00 0.00 O ATOM 39 CB LYS A 3 -1.461 10.857 6.434 1.00 0.00 C ATOM 40 CG LYS A 3 -2.915 11.257 6.242 1.00 0.00 C ATOM 41 CD LYS A 3 -3.767 10.840 7.430 1.00 0.00 C ATOM 42 CE LYS A 3 -5.048 11.655 7.511 1.00 0.00 C ATOM 43 NZ LYS A 3 -4.942 12.766 8.497 1.00 0.00 N ATOM 0 H LYS A 3 -1.634 12.917 4.856 1.00 0.00 H new ATOM 0 HA LYS A 3 0.459 10.950 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.414 9.793 6.667 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.057 11.390 7.295 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.982 12.336 6.105 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.304 10.796 5.334 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.013 9.781 7.349 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.196 10.965 8.350 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.280 12.064 6.528 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.876 11.002 7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.463 12.514 9.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.942 12.928 8.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.347 13.632 8.089 1.00 0.00 H new ATOM 57 N VAL A 4 -0.521 10.580 2.871 1.00 0.00 N ATOM 58 CA VAL A 4 -0.746 9.732 1.710 1.00 0.00 C ATOM 59 C VAL A 4 -0.023 8.414 1.950 1.00 0.00 C ATOM 60 O VAL A 4 -0.291 7.399 1.309 1.00 0.00 O ATOM 61 CB VAL A 4 -0.226 10.379 0.412 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.586 9.526 -0.794 1.00 0.00 C ATOM 63 CG2 VAL A 4 -0.777 11.789 0.261 1.00 0.00 C ATOM 0 H VAL A 4 -0.022 11.448 2.676 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.818 9.580 1.585 1.00 0.00 H new ATOM 0 HB VAL A 4 0.861 10.442 0.470 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.210 10.000 -1.700 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.137 8.538 -0.688 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -1.670 9.427 -0.859 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.399 12.230 -0.661 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.866 11.752 0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.461 12.396 1.110 1.00 0.00 H new ATOM 73 N PHE A 5 0.889 8.462 2.923 1.00 0.00 N ATOM 74 CA PHE A 5 1.676 7.323 3.347 1.00 0.00 C ATOM 75 C PHE A 5 0.814 6.081 3.507 1.00 0.00 C ATOM 76 O PHE A 5 1.281 4.953 3.345 1.00 0.00 O ATOM 77 CB PHE A 5 2.355 7.678 4.672 1.00 0.00 C ATOM 78 CG PHE A 5 3.405 6.694 5.102 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.489 6.417 4.285 1.00 0.00 C ATOM 80 CD2 PHE A 5 3.307 6.046 6.323 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.457 5.512 4.678 1.00 0.00 C ATOM 82 CE2 PHE A 5 4.272 5.140 6.721 1.00 0.00 C ATOM 83 CZ PHE A 5 5.348 4.872 5.897 1.00 0.00 C ATOM 0 H PHE A 5 1.098 9.314 3.443 1.00 0.00 H new ATOM 0 HA PHE A 5 2.424 7.097 2.587 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.811 8.664 4.582 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.596 7.747 5.451 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.579 6.914 3.330 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.467 6.251 6.971 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.298 5.306 4.032 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.185 4.642 7.675 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.102 4.163 6.205 1.00 0.00 H new ATOM 93 N LYS A 6 -0.445 6.309 3.815 1.00 0.00 N ATOM 94 CA LYS A 6 -1.402 5.226 3.991 1.00 0.00 C ATOM 95 C LYS A 6 -1.610 4.491 2.675 1.00 0.00 C ATOM 96 O LYS A 6 -1.715 3.265 2.647 1.00 0.00 O ATOM 97 CB LYS A 6 -2.735 5.767 4.511 1.00 0.00 C ATOM 98 CG LYS A 6 -3.530 4.752 5.316 1.00 0.00 C ATOM 99 CD LYS A 6 -3.222 4.854 6.801 1.00 0.00 C ATOM 100 CE LYS A 6 -2.207 3.808 7.233 1.00 0.00 C ATOM 101 NZ LYS A 6 -2.863 2.545 7.670 1.00 0.00 N ATOM 0 H LYS A 6 -0.836 7.241 3.951 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.003 4.527 4.726 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.545 6.643 5.132 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.337 6.100 3.666 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.596 4.911 5.153 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.300 3.746 4.964 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.839 5.849 7.027 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.141 4.729 7.374 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.528 3.597 6.406 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.602 4.204 8.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.137 1.858 7.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.491 2.741 8.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.420 2.153 6.884 1.00 0.00 H new ATOM 115 N ARG A 7 -1.655 5.247 1.582 1.00 0.00 N ATOM 116 CA ARG A 7 -1.833 4.658 0.262 1.00 0.00 C ATOM 117 C ARG A 7 -0.684 3.708 -0.047 1.00 0.00 C ATOM 118 O ARG A 7 -0.872 2.676 -0.691 1.00 0.00 O ATOM 119 CB ARG A 7 -1.913 5.746 -0.809 1.00 0.00 C ATOM 120 CG ARG A 7 -3.324 6.254 -1.057 1.00 0.00 C ATOM 121 CD ARG A 7 -3.382 7.181 -2.261 1.00 0.00 C ATOM 122 NE ARG A 7 -4.135 6.594 -3.367 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.446 6.369 -3.335 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.153 6.682 -2.255 1.00 0.00 N ATOM 125 NH2 ARG A 7 -6.053 5.832 -4.384 1.00 0.00 N ATOM 0 H ARG A 7 -1.571 6.264 1.585 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.769 4.099 0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.281 6.583 -0.512 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.507 5.356 -1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.993 5.408 -1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.682 6.782 -0.173 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.842 8.125 -1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.369 7.409 -2.592 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.625 6.342 -4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.691 7.097 -1.446 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.158 6.508 -2.235 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.515 5.591 -5.216 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.058 5.660 -4.359 1.00 0.00 H new ATOM 139 N LEU A 8 0.509 4.062 0.426 1.00 0.00 N ATOM 140 CA LEU A 8 1.687 3.234 0.208 1.00 0.00 C ATOM 141 C LEU A 8 1.507 1.875 0.869 1.00 0.00 C ATOM 142 O LEU A 8 1.862 0.843 0.298 1.00 0.00 O ATOM 143 CB LEU A 8 2.936 3.925 0.759 1.00 0.00 C ATOM 144 CG LEU A 8 4.244 3.556 0.056 1.00 0.00 C ATOM 145 CD1 LEU A 8 4.145 3.836 -1.436 1.00 0.00 C ATOM 146 CD2 LEU A 8 5.409 4.319 0.667 1.00 0.00 C ATOM 0 H LEU A 8 0.683 4.913 0.960 1.00 0.00 H new ATOM 0 HA LEU A 8 1.813 3.089 -0.865 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.796 5.004 0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.029 3.683 1.818 1.00 0.00 H new ATOM 0 HG LEU A 8 4.421 2.489 0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.084 3.568 -1.920 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.335 3.246 -1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.945 4.896 -1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.332 4.045 0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.239 5.390 0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.493 4.069 1.725 1.00 0.00 H new ATOM 158 N GLU A 9 0.938 1.878 2.071 1.00 0.00 N ATOM 159 CA GLU A 9 0.697 0.639 2.797 1.00 0.00 C ATOM 160 C GLU A 9 -0.300 -0.226 2.039 1.00 0.00 C ATOM 161 O GLU A 9 -0.232 -1.454 2.081 1.00 0.00 O ATOM 162 CB GLU A 9 0.175 0.935 4.204 1.00 0.00 C ATOM 163 CG GLU A 9 1.274 1.063 5.247 1.00 0.00 C ATOM 164 CD GLU A 9 0.884 1.974 6.394 1.00 0.00 C ATOM 165 OE1 GLU A 9 1.101 3.198 6.280 1.00 0.00 O ATOM 166 OE2 GLU A 9 0.362 1.462 7.407 1.00 0.00 O ATOM 0 H GLU A 9 0.637 2.721 2.560 1.00 0.00 H new ATOM 0 HA GLU A 9 1.640 0.099 2.884 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.402 1.859 4.181 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.508 0.140 4.504 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.516 0.075 5.638 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.177 1.448 4.773 1.00 0.00 H new ATOM 173 N LYS A 10 -1.218 0.427 1.333 1.00 0.00 N ATOM 174 CA LYS A 10 -2.221 -0.279 0.551 1.00 0.00 C ATOM 175 C LYS A 10 -1.559 -1.011 -0.608 1.00 0.00 C ATOM 176 O LYS A 10 -1.917 -2.146 -0.925 1.00 0.00 O ATOM 177 CB LYS A 10 -3.275 0.697 0.024 1.00 0.00 C ATOM 178 CG LYS A 10 -4.107 1.343 1.120 1.00 0.00 C ATOM 179 CD LYS A 10 -5.578 0.974 0.999 1.00 0.00 C ATOM 180 CE LYS A 10 -6.349 2.007 0.191 1.00 0.00 C ATOM 181 NZ LYS A 10 -6.868 1.440 -1.084 1.00 0.00 N ATOM 0 H LYS A 10 -1.286 1.444 1.288 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.715 -1.007 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.779 1.478 -0.553 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.938 0.168 -0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.732 1.030 2.094 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.998 2.426 1.069 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.671 -0.003 0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.015 0.889 1.994 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.181 2.386 0.785 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.700 2.856 -0.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.387 2.175 -1.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.073 1.102 -1.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.507 0.646 -0.876 1.00 0.00 H new ATOM 195 N LEU A 11 -0.581 -0.358 -1.231 1.00 0.00 N ATOM 196 CA LEU A 11 0.139 -0.957 -2.346 1.00 0.00 C ATOM 197 C LEU A 11 0.919 -2.177 -1.875 1.00 0.00 C ATOM 198 O LEU A 11 1.017 -3.176 -2.586 1.00 0.00 O ATOM 199 CB LEU A 11 1.086 0.061 -2.982 1.00 0.00 C ATOM 200 CG LEU A 11 0.402 1.185 -3.763 1.00 0.00 C ATOM 201 CD1 LEU A 11 1.402 2.274 -4.117 1.00 0.00 C ATOM 202 CD2 LEU A 11 -0.258 0.634 -5.019 1.00 0.00 C ATOM 0 H LEU A 11 -0.272 0.582 -0.982 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.586 -1.271 -3.096 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.697 0.505 -2.197 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.764 -0.466 -3.653 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.371 1.623 -3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.897 3.065 -4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.828 2.687 -3.203 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.198 1.852 -4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.740 1.446 -5.563 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.497 0.170 -5.653 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.005 -0.110 -4.741 1.00 0.00 H new ATOM 214 N PHE A 12 1.461 -2.094 -0.663 1.00 0.00 N ATOM 215 CA PHE A 12 2.217 -3.201 -0.096 1.00 0.00 C ATOM 216 C PHE A 12 1.288 -4.373 0.189 1.00 0.00 C ATOM 217 O PHE A 12 1.682 -5.534 0.079 1.00 0.00 O ATOM 218 CB PHE A 12 2.930 -2.763 1.186 1.00 0.00 C ATOM 219 CG PHE A 12 4.415 -2.987 1.152 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.246 -2.106 0.478 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.980 -4.077 1.793 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.613 -2.309 0.444 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.346 -4.286 1.763 1.00 0.00 C ATOM 224 CZ PHE A 12 7.163 -3.400 1.088 1.00 0.00 C ATOM 0 H PHE A 12 1.390 -1.275 -0.059 1.00 0.00 H new ATOM 0 HA PHE A 12 2.971 -3.516 -0.817 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.734 -1.705 1.358 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.508 -3.307 2.031 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.821 -1.251 -0.026 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.346 -4.772 2.323 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.250 -1.616 -0.085 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.774 -5.140 2.266 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.231 -3.560 1.064 1.00 0.00 H new ATOM 234 N SER A 13 0.045 -4.059 0.541 1.00 0.00 N ATOM 235 CA SER A 13 -0.946 -5.085 0.824 1.00 0.00 C ATOM 236 C SER A 13 -1.281 -5.853 -0.448 1.00 0.00 C ATOM 237 O SER A 13 -1.592 -7.043 -0.404 1.00 0.00 O ATOM 238 CB SER A 13 -2.213 -4.459 1.410 1.00 0.00 C ATOM 239 OG SER A 13 -2.877 -5.365 2.275 1.00 0.00 O ATOM 0 H SER A 13 -0.297 -3.103 0.636 1.00 0.00 H new ATOM 0 HA SER A 13 -0.531 -5.777 1.557 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.955 -3.552 1.957 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.884 -4.164 0.603 1.00 0.00 H new ATOM 0 HG SER A 13 -3.682 -4.940 2.638 1.00 0.00 H new ATOM 245 N LYS A 14 -1.205 -5.164 -1.584 1.00 0.00 N ATOM 246 CA LYS A 14 -1.489 -5.786 -2.870 1.00 0.00 C ATOM 247 C LYS A 14 -0.438 -6.841 -3.192 1.00 0.00 C ATOM 248 O LYS A 14 -0.741 -7.867 -3.800 1.00 0.00 O ATOM 249 CB LYS A 14 -1.534 -4.728 -3.976 1.00 0.00 C ATOM 250 CG LYS A 14 -2.784 -4.802 -4.837 1.00 0.00 C ATOM 251 CD LYS A 14 -4.034 -4.482 -4.033 1.00 0.00 C ATOM 252 CE LYS A 14 -4.434 -3.023 -4.182 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.907 -2.442 -2.895 1.00 0.00 N ATOM 0 H LYS A 14 -0.950 -4.178 -1.638 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.464 -6.271 -2.812 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.473 -3.738 -3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.657 -4.842 -4.613 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.696 -4.103 -5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.872 -5.800 -5.267 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.853 -5.121 -4.363 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.859 -4.707 -2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.583 -2.449 -4.548 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.222 -2.937 -4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.170 -1.446 -3.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.735 -2.973 -2.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.147 -2.500 -2.188 1.00 0.00 H new ATOM 267 N ILE A 15 0.798 -6.586 -2.772 1.00 0.00 N ATOM 268 CA ILE A 15 1.887 -7.522 -3.010 1.00 0.00 C ATOM 269 C ILE A 15 1.675 -8.802 -2.213 1.00 0.00 C ATOM 270 O ILE A 15 2.010 -9.895 -2.671 1.00 0.00 O ATOM 271 CB ILE A 15 3.252 -6.912 -2.637 1.00 0.00 C ATOM 272 CG1 ILE A 15 3.421 -5.541 -3.295 1.00 0.00 C ATOM 273 CG2 ILE A 15 4.381 -7.846 -3.048 1.00 0.00 C ATOM 274 CD1 ILE A 15 4.740 -4.874 -2.972 1.00 0.00 C ATOM 0 H ILE A 15 1.068 -5.742 -2.267 1.00 0.00 H new ATOM 0 HA ILE A 15 1.889 -7.750 -4.076 1.00 0.00 H new ATOM 0 HB ILE A 15 3.290 -6.782 -1.556 1.00 0.00 H new ATOM 0 HG12 ILE A 15 3.335 -5.653 -4.376 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.607 -4.891 -2.976 1.00 0.00 H new ATOM 0 HG21 ILE A 15 5.338 -7.401 -2.778 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.268 -8.801 -2.536 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.347 -8.006 -4.126 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.791 -3.907 -3.472 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.821 -4.730 -1.895 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.560 -5.504 -3.317 1.00 0.00 H new ATOM 286 N TRP A 16 1.104 -8.660 -1.021 1.00 0.00 N ATOM 287 CA TRP A 16 0.834 -9.807 -0.166 1.00 0.00 C ATOM 288 C TRP A 16 -0.270 -10.667 -0.769 1.00 0.00 C ATOM 289 O TRP A 16 -0.281 -11.887 -0.606 1.00 0.00 O ATOM 290 CB TRP A 16 0.433 -9.345 1.236 1.00 0.00 C ATOM 291 CG TRP A 16 0.421 -10.452 2.246 1.00 0.00 C ATOM 292 CD1 TRP A 16 1.493 -11.177 2.681 1.00 0.00 C ATOM 293 CD2 TRP A 16 -0.720 -10.961 2.947 1.00 0.00 C ATOM 294 NE1 TRP A 16 1.089 -12.105 3.609 1.00 0.00 N ATOM 295 CE2 TRP A 16 -0.265 -11.992 3.791 1.00 0.00 C ATOM 296 CE3 TRP A 16 -2.081 -10.644 2.945 1.00 0.00 C ATOM 297 CZ2 TRP A 16 -1.123 -12.708 4.622 1.00 0.00 C ATOM 298 CZ3 TRP A 16 -2.932 -11.355 3.771 1.00 0.00 C ATOM 299 CH2 TRP A 16 -2.450 -12.376 4.600 1.00 0.00 C ATOM 0 H TRP A 16 0.820 -7.763 -0.627 1.00 0.00 H new ATOM 0 HA TRP A 16 1.743 -10.403 -0.091 1.00 0.00 H new ATOM 0 HB2 TRP A 16 1.124 -8.569 1.566 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -0.558 -8.892 1.192 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.510 -11.041 2.344 1.00 0.00 H new ATOM 0 HE1 TRP A 16 1.698 -12.770 4.086 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -2.461 -9.858 2.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.754 -13.497 5.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -3.986 -11.119 3.777 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -3.140 -12.912 5.235 1.00 0.00 H new ATOM 310 N ASN A 17 -1.192 -10.021 -1.477 1.00 0.00 N ATOM 311 CA ASN A 17 -2.295 -10.726 -2.116 1.00 0.00 C ATOM 312 C ASN A 17 -1.796 -11.522 -3.317 1.00 0.00 C ATOM 313 O ASN A 17 -2.356 -12.562 -3.661 1.00 0.00 O ATOM 314 CB ASN A 17 -3.375 -9.736 -2.556 1.00 0.00 C ATOM 315 CG ASN A 17 -4.622 -10.431 -3.067 1.00 0.00 C ATOM 316 OD1 ASN A 17 -4.738 -11.654 -2.999 1.00 0.00 O ATOM 317 ND2 ASN A 17 -5.565 -9.650 -3.584 1.00 0.00 N ATOM 0 H ASN A 17 -1.196 -9.011 -1.622 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.725 -11.418 -1.392 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.639 -9.093 -1.716 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.976 -9.091 -3.338 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.426 -10.061 -3.944 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.427 -8.640 -3.621 1.00 0.00 H new ATOM 324 N TRP A 18 -0.735 -11.027 -3.949 1.00 0.00 N ATOM 325 CA TRP A 18 -0.157 -11.694 -5.108 1.00 0.00 C ATOM 326 C TRP A 18 0.702 -12.880 -4.679 1.00 0.00 C ATOM 327 O TRP A 18 0.825 -13.865 -5.407 1.00 0.00 O ATOM 328 CB TRP A 18 0.679 -10.707 -5.927 1.00 0.00 C ATOM 329 CG TRP A 18 0.105 -10.425 -7.281 1.00 0.00 C ATOM 330 CD1 TRP A 18 -0.680 -9.365 -7.635 1.00 0.00 C ATOM 331 CD2 TRP A 18 0.271 -11.214 -8.464 1.00 0.00 C ATOM 332 NE1 TRP A 18 -1.013 -9.448 -8.965 1.00 0.00 N ATOM 333 CE2 TRP A 18 -0.441 -10.574 -9.497 1.00 0.00 C ATOM 334 CE3 TRP A 18 0.953 -12.400 -8.752 1.00 0.00 C ATOM 335 CZ2 TRP A 18 -0.489 -11.081 -10.793 1.00 0.00 C ATOM 336 CZ3 TRP A 18 0.904 -12.902 -10.039 1.00 0.00 C ATOM 337 CH2 TRP A 18 0.187 -12.242 -11.045 1.00 0.00 C ATOM 0 H TRP A 18 -0.260 -10.167 -3.677 1.00 0.00 H new ATOM 0 HA TRP A 18 -0.972 -12.066 -5.728 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.767 -9.771 -5.375 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.687 -11.105 -6.043 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.993 -8.577 -6.967 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -1.592 -8.780 -9.474 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.509 -12.915 -7.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -1.041 -10.575 -11.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.427 -13.818 -10.273 1.00 0.00 H new ATOM 0 HH2 TRP A 18 0.168 -12.659 -12.041 1.00 0.00 H new ATOM 348 N LYS A 19 1.295 -12.778 -3.493 1.00 0.00 N ATOM 349 CA LYS A 19 2.142 -13.843 -2.969 1.00 0.00 C ATOM 350 C LYS A 19 1.301 -15.027 -2.504 1.00 0.00 C ATOM 351 O LYS A 19 1.656 -16.184 -2.732 1.00 0.00 O ATOM 352 CB LYS A 19 2.994 -13.322 -1.811 1.00 0.00 C ATOM 353 CG LYS A 19 4.166 -14.226 -1.463 1.00 0.00 C ATOM 354 CD LYS A 19 5.323 -13.437 -0.874 1.00 0.00 C ATOM 355 CE LYS A 19 5.324 -13.499 0.645 1.00 0.00 C ATOM 356 NZ LYS A 19 4.033 -13.030 1.220 1.00 0.00 N ATOM 0 H LYS A 19 1.204 -11.969 -2.878 1.00 0.00 H new ATOM 0 HA LYS A 19 2.799 -14.179 -3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.373 -12.332 -2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.362 -13.205 -0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.842 -14.985 -0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.500 -14.751 -2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.265 -13.831 -1.256 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.258 -12.398 -1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.514 -14.523 0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.138 -12.887 1.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.129 -12.926 2.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.780 -12.112 0.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.287 -13.724 1.010 1.00 0.00 H new HETATM 370 N NH2 A 20 0.182 -14.735 -1.850 1.00 0.00 N TER 373 NH2 A 20