USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 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+ -120:sc= 0.0988 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -159:sc= -0.151 (180deg=-0.774) 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 180:sc= 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 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0697 K(o=-0.07,f=-1.4) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.715 4.108 8.069 1.00 0.00 N ATOM 2 CA ALA A 1 -11.073 5.315 8.652 1.00 0.00 C ATOM 3 C ALA A 1 -10.472 6.195 7.562 1.00 0.00 C ATOM 4 O ALA A 1 -10.586 5.893 6.374 1.00 0.00 O ATOM 5 CB ALA A 1 -10.003 4.911 9.654 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.725 4.098 8.318 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.613 4.126 7.034 1.00 0.00 H new ATOM 0 H3 ALA A 1 -11.257 3.254 8.447 1.00 0.00 H new ATOM 0 HA ALA A 1 -11.840 5.892 9.169 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.541 5.805 10.073 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.456 4.327 10.455 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.243 4.311 9.153 1.00 0.00 H new ATOM 13 N LYS A 2 -9.831 7.284 7.973 1.00 0.00 N ATOM 14 CA LYS A 2 -9.211 8.208 7.031 1.00 0.00 C ATOM 15 C LYS A 2 -7.709 7.954 6.923 1.00 0.00 C ATOM 16 O LYS A 2 -6.944 8.850 6.566 1.00 0.00 O ATOM 17 CB LYS A 2 -9.469 9.654 7.461 1.00 0.00 C ATOM 18 CG LYS A 2 -10.122 10.503 6.383 1.00 0.00 C ATOM 19 CD LYS A 2 -9.589 11.928 6.395 1.00 0.00 C ATOM 20 CE LYS A 2 -10.711 12.946 6.261 1.00 0.00 C ATOM 21 NZ LYS A 2 -11.023 13.603 7.561 1.00 0.00 N ATOM 0 H LYS A 2 -9.727 7.548 8.953 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.657 8.042 6.050 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.106 9.653 8.346 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.523 10.113 7.749 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.941 10.054 5.406 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.202 10.516 6.533 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.044 12.106 7.322 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.879 12.058 5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.428 13.704 5.530 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.605 12.453 5.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.793 14.290 7.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.317 12.883 8.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.177 14.095 7.913 1.00 0.00 H new ATOM 35 N LYS A 3 -7.292 6.730 7.234 1.00 0.00 N ATOM 36 CA LYS A 3 -5.881 6.365 7.171 1.00 0.00 C ATOM 37 C LYS A 3 -5.698 4.925 6.719 1.00 0.00 C ATOM 38 O LYS A 3 -4.608 4.368 6.843 1.00 0.00 O ATOM 39 CB LYS A 3 -5.212 6.579 8.530 1.00 0.00 C ATOM 40 CG LYS A 3 -5.769 5.688 9.628 1.00 0.00 C ATOM 41 CD LYS A 3 -5.211 6.069 10.990 1.00 0.00 C ATOM 42 CE LYS A 3 -6.139 7.023 11.725 1.00 0.00 C ATOM 43 NZ LYS A 3 -6.051 8.409 11.189 1.00 0.00 N ATOM 0 H LYS A 3 -7.910 5.975 7.532 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.405 7.012 6.434 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.142 6.395 8.432 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.331 7.622 8.824 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.856 5.765 9.644 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.526 4.648 9.412 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.063 5.170 11.588 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.233 6.534 10.867 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.166 6.666 11.642 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.888 7.028 12.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.398 9.080 11.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.061 8.630 10.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.632 8.486 10.330 1.00 0.00 H new ATOM 57 N VAL A 4 -6.744 4.334 6.138 1.00 0.00 N ATOM 58 CA VAL A 4 -6.633 2.977 5.617 1.00 0.00 C ATOM 59 C VAL A 4 -5.491 2.941 4.611 1.00 0.00 C ATOM 60 O VAL A 4 -4.931 1.889 4.303 1.00 0.00 O ATOM 61 CB VAL A 4 -7.938 2.506 4.945 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.313 3.432 3.796 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.806 1.067 4.462 1.00 0.00 C ATOM 0 H VAL A 4 -7.660 4.767 6.019 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.439 2.300 6.449 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.738 2.542 5.685 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.237 3.083 3.334 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.457 4.443 4.176 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.514 3.433 3.054 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.738 0.754 3.991 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.993 0.999 3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.592 0.417 5.310 1.00 0.00 H new ATOM 73 N PHE A 5 -5.143 4.136 4.137 1.00 0.00 N ATOM 74 CA PHE A 5 -4.057 4.340 3.198 1.00 0.00 C ATOM 75 C PHE A 5 -2.845 3.506 3.579 1.00 0.00 C ATOM 76 O PHE A 5 -2.078 3.069 2.723 1.00 0.00 O ATOM 77 CB PHE A 5 -3.688 5.822 3.195 1.00 0.00 C ATOM 78 CG PHE A 5 -2.877 6.244 2.003 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.358 6.049 0.718 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.635 6.836 2.167 1.00 0.00 C ATOM 81 CE1 PHE A 5 -2.615 6.436 -0.381 1.00 0.00 C ATOM 82 CE2 PHE A 5 -0.887 7.225 1.072 1.00 0.00 C ATOM 83 CZ PHE A 5 -1.378 7.025 -0.204 1.00 0.00 C ATOM 0 H PHE A 5 -5.619 4.998 4.402 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.379 4.029 2.204 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.602 6.414 3.228 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.128 6.049 4.102 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.325 5.589 0.574 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.247 6.995 3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.001 6.278 -1.377 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.080 7.685 1.213 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.796 7.329 -1.061 1.00 0.00 H new ATOM 93 N LYS A 6 -2.692 3.291 4.873 1.00 0.00 N ATOM 94 CA LYS A 6 -1.584 2.504 5.395 1.00 0.00 C ATOM 95 C LYS A 6 -1.631 1.092 4.831 1.00 0.00 C ATOM 96 O LYS A 6 -0.618 0.563 4.372 1.00 0.00 O ATOM 97 CB LYS A 6 -1.628 2.466 6.925 1.00 0.00 C ATOM 98 CG LYS A 6 -0.303 2.821 7.581 1.00 0.00 C ATOM 99 CD LYS A 6 -0.297 2.463 9.060 1.00 0.00 C ATOM 100 CE LYS A 6 0.727 1.382 9.371 1.00 0.00 C ATOM 101 NZ LYS A 6 1.436 1.641 10.654 1.00 0.00 N ATOM 0 H LYS A 6 -3.324 3.652 5.588 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.650 2.974 5.088 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.394 3.158 7.275 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.928 1.469 7.247 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.507 2.295 7.075 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.112 3.888 7.463 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.077 3.353 9.649 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.289 2.121 9.356 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.229 0.414 9.421 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.453 1.326 8.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.125 0.882 10.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.933 2.553 10.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.747 1.669 11.432 1.00 0.00 H new ATOM 115 N ARG A 7 -2.817 0.490 4.848 1.00 0.00 N ATOM 116 CA ARG A 7 -2.984 -0.853 4.314 1.00 0.00 C ATOM 117 C ARG A 7 -2.680 -0.854 2.825 1.00 0.00 C ATOM 118 O ARG A 7 -1.993 -1.741 2.318 1.00 0.00 O ATOM 119 CB ARG A 7 -4.403 -1.362 4.561 1.00 0.00 C ATOM 120 CG ARG A 7 -4.546 -2.166 5.843 1.00 0.00 C ATOM 121 CD ARG A 7 -5.954 -2.067 6.408 1.00 0.00 C ATOM 122 NE ARG A 7 -6.119 -2.880 7.611 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.635 -2.544 8.805 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.958 -1.413 8.960 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.830 -3.341 9.846 1.00 0.00 N ATOM 0 H ARG A 7 -3.668 0.909 5.223 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.289 -1.520 4.824 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.084 -0.512 4.597 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.710 -1.981 3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.304 -3.211 5.648 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.830 -1.806 6.582 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.179 -1.026 6.640 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.671 -2.388 5.652 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.635 -3.756 7.531 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.806 -0.796 8.162 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.590 -1.161 9.877 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.350 -4.211 9.732 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.460 -3.085 10.761 1.00 0.00 H new ATOM 139 N LEU A 8 -3.178 0.163 2.130 1.00 0.00 N ATOM 140 CA LEU A 8 -2.936 0.292 0.704 1.00 0.00 C ATOM 141 C LEU A 8 -1.455 0.539 0.465 1.00 0.00 C ATOM 142 O LEU A 8 -0.866 0.000 -0.472 1.00 0.00 O ATOM 143 CB LEU A 8 -3.764 1.437 0.117 1.00 0.00 C ATOM 144 CG LEU A 8 -5.157 1.042 -0.377 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.138 2.186 -0.178 1.00 0.00 C ATOM 146 CD2 LEU A 8 -5.104 0.630 -1.841 1.00 0.00 C ATOM 0 H LEU A 8 -3.749 0.906 2.532 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.235 -0.632 0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.871 2.213 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.211 1.876 -0.714 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.502 0.190 0.208 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.123 1.887 -0.535 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.196 2.435 0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.799 3.058 -0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.103 0.352 -2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.738 1.464 -2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.433 -0.221 -1.955 1.00 0.00 H new ATOM 158 N GLU A 9 -0.854 1.345 1.336 1.00 0.00 N ATOM 159 CA GLU A 9 0.565 1.646 1.235 1.00 0.00 C ATOM 160 C GLU A 9 1.386 0.377 1.427 1.00 0.00 C ATOM 161 O GLU A 9 2.491 0.255 0.897 1.00 0.00 O ATOM 162 CB GLU A 9 0.963 2.698 2.274 1.00 0.00 C ATOM 163 CG GLU A 9 1.284 4.056 1.672 1.00 0.00 C ATOM 164 CD GLU A 9 2.773 4.274 1.487 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.558 3.718 2.284 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.155 5.000 0.545 1.00 0.00 O ATOM 0 H GLU A 9 -1.329 1.799 2.116 1.00 0.00 H new ATOM 0 HA GLU A 9 0.766 2.047 0.242 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.152 2.811 2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.832 2.340 2.827 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.784 4.149 0.708 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.883 4.839 2.316 1.00 0.00 H new ATOM 173 N LYS A 10 0.836 -0.575 2.182 1.00 0.00 N ATOM 174 CA LYS A 10 1.522 -1.836 2.428 1.00 0.00 C ATOM 175 C LYS A 10 1.565 -2.672 1.154 1.00 0.00 C ATOM 176 O LYS A 10 2.583 -3.287 0.836 1.00 0.00 O ATOM 177 CB LYS A 10 0.825 -2.616 3.544 1.00 0.00 C ATOM 178 CG LYS A 10 1.132 -2.091 4.936 1.00 0.00 C ATOM 179 CD LYS A 10 2.516 -2.516 5.400 1.00 0.00 C ATOM 180 CE LYS A 10 2.446 -3.693 6.360 1.00 0.00 C ATOM 181 NZ LYS A 10 2.690 -3.276 7.769 1.00 0.00 N ATOM 0 H LYS A 10 -0.077 -0.494 2.630 1.00 0.00 H new ATOM 0 HA LYS A 10 2.543 -1.617 2.741 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.252 -2.582 3.381 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.123 -3.663 3.485 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.065 -1.003 4.939 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.383 -2.458 5.638 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.123 -2.786 4.536 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.011 -1.676 5.888 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.466 -4.164 6.285 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.183 -4.442 6.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.634 -4.107 8.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.635 -2.849 7.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.972 -2.580 8.054 1.00 0.00 H new ATOM 195 N SER A 11 0.453 -2.681 0.424 1.00 0.00 N ATOM 196 CA SER A 11 0.363 -3.433 -0.821 1.00 0.00 C ATOM 197 C SER A 11 1.222 -2.788 -1.903 1.00 0.00 C ATOM 198 O SER A 11 1.761 -3.474 -2.773 1.00 0.00 O ATOM 199 CB SER A 11 -1.092 -3.515 -1.288 1.00 0.00 C ATOM 200 OG SER A 11 -1.174 -3.994 -2.619 1.00 0.00 O ATOM 0 H SER A 11 -0.397 -2.176 0.674 1.00 0.00 H new ATOM 0 HA SER A 11 0.734 -4.442 -0.638 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.653 -4.174 -0.626 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.554 -2.530 -1.224 1.00 0.00 H new ATOM 0 HG SER A 11 -2.114 -4.039 -2.893 1.00 0.00 H new ATOM 206 N PHE A 12 1.344 -1.465 -1.844 1.00 0.00 N ATOM 207 CA PHE A 12 2.137 -0.726 -2.820 1.00 0.00 C ATOM 208 C PHE A 12 3.588 -1.199 -2.817 1.00 0.00 C ATOM 209 O PHE A 12 4.262 -1.171 -3.847 1.00 0.00 O ATOM 210 CB PHE A 12 2.079 0.774 -2.523 1.00 0.00 C ATOM 211 CG PHE A 12 2.451 1.634 -3.697 1.00 0.00 C ATOM 212 CD1 PHE A 12 1.624 1.710 -4.807 1.00 0.00 C ATOM 213 CD2 PHE A 12 3.628 2.366 -3.691 1.00 0.00 C ATOM 214 CE1 PHE A 12 1.964 2.500 -5.888 1.00 0.00 C ATOM 215 CE2 PHE A 12 3.973 3.157 -4.770 1.00 0.00 C ATOM 216 CZ PHE A 12 3.140 3.225 -5.870 1.00 0.00 C ATOM 0 H PHE A 12 0.904 -0.883 -1.131 1.00 0.00 H new ATOM 0 HA PHE A 12 1.716 -0.913 -3.808 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.071 1.033 -2.198 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.749 0.998 -1.693 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.704 1.145 -4.827 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.283 2.318 -2.833 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.311 2.551 -6.747 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.893 3.722 -4.753 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.407 3.844 -6.714 1.00 0.00 H new ATOM 226 N SER A 13 4.062 -1.635 -1.654 1.00 0.00 N ATOM 227 CA SER A 13 5.433 -2.114 -1.520 1.00 0.00 C ATOM 228 C SER A 13 5.690 -3.296 -2.449 1.00 0.00 C ATOM 229 O SER A 13 6.782 -3.439 -3.000 1.00 0.00 O ATOM 230 CB SER A 13 5.715 -2.518 -0.071 1.00 0.00 C ATOM 231 OG SER A 13 7.075 -2.302 0.264 1.00 0.00 O ATOM 0 H SER A 13 3.518 -1.666 -0.792 1.00 0.00 H new ATOM 0 HA SER A 13 6.104 -1.302 -1.801 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.076 -1.944 0.601 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.465 -3.569 0.072 1.00 0.00 H new ATOM 0 HG SER A 13 7.229 -2.566 1.195 1.00 0.00 H new ATOM 237 N LYS A 14 4.677 -4.139 -2.620 1.00 0.00 N ATOM 238 CA LYS A 14 4.793 -5.308 -3.484 1.00 0.00 C ATOM 239 C LYS A 14 4.978 -4.891 -4.939 1.00 0.00 C ATOM 240 O LYS A 14 5.622 -5.593 -5.719 1.00 0.00 O ATOM 241 CB LYS A 14 3.554 -6.194 -3.349 1.00 0.00 C ATOM 242 CG LYS A 14 3.631 -7.175 -2.189 1.00 0.00 C ATOM 243 CD LYS A 14 3.410 -8.607 -2.652 1.00 0.00 C ATOM 244 CE LYS A 14 4.704 -9.246 -3.132 1.00 0.00 C ATOM 245 NZ LYS A 14 4.598 -9.725 -4.538 1.00 0.00 N ATOM 0 H LYS A 14 3.767 -4.034 -2.172 1.00 0.00 H new ATOM 0 HA LYS A 14 5.671 -5.874 -3.172 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.677 -5.560 -3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.412 -6.750 -4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.605 -7.094 -1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.883 -6.914 -1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.995 -9.195 -1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.676 -8.620 -3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.516 -8.523 -3.055 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.959 -10.083 -2.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.500 -10.154 -4.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.840 -10.433 -4.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.380 -8.923 -5.163 1.00 0.00 H new ATOM 259 N ILE A 15 4.410 -3.744 -5.299 1.00 0.00 N ATOM 260 CA ILE A 15 4.513 -3.235 -6.660 1.00 0.00 C ATOM 261 C ILE A 15 5.889 -2.630 -6.920 1.00 0.00 C ATOM 262 O ILE A 15 6.380 -2.644 -8.048 1.00 0.00 O ATOM 263 CB ILE A 15 3.436 -2.171 -6.946 1.00 0.00 C ATOM 264 CG1 ILE A 15 2.060 -2.676 -6.505 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.426 -1.811 -8.424 1.00 0.00 C ATOM 266 CD1 ILE A 15 0.973 -1.627 -6.599 1.00 0.00 C ATOM 0 H ILE A 15 3.874 -3.150 -4.666 1.00 0.00 H new ATOM 0 HA ILE A 15 4.361 -4.084 -7.326 1.00 0.00 H new ATOM 0 HB ILE A 15 3.673 -1.273 -6.376 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.782 -3.532 -7.120 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.124 -3.030 -5.476 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.660 -1.058 -8.610 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.401 -1.415 -8.709 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.210 -2.702 -9.014 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.025 -2.054 -6.271 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.229 -0.780 -5.962 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.881 -1.290 -7.631 1.00 0.00 H new ATOM 278 N GLN A 16 6.506 -2.100 -5.869 1.00 0.00 N ATOM 279 CA GLN A 16 7.826 -1.491 -5.985 1.00 0.00 C ATOM 280 C GLN A 16 8.849 -2.501 -6.495 1.00 0.00 C ATOM 281 O GLN A 16 9.806 -2.139 -7.178 1.00 0.00 O ATOM 282 CB GLN A 16 8.274 -0.931 -4.634 1.00 0.00 C ATOM 283 CG GLN A 16 9.462 0.013 -4.730 1.00 0.00 C ATOM 284 CD GLN A 16 10.650 -0.457 -3.912 1.00 0.00 C ATOM 285 OE1 GLN A 16 11.566 -1.092 -4.434 1.00 0.00 O ATOM 286 NE2 GLN A 16 10.639 -0.147 -2.621 1.00 0.00 N ATOM 0 H GLN A 16 6.113 -2.080 -4.928 1.00 0.00 H new ATOM 0 HA GLN A 16 7.759 -0.675 -6.704 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.438 -0.404 -4.173 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.531 -1.759 -3.974 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.760 0.110 -5.774 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.162 1.004 -4.391 1.00 0.00 H new ATOM 0 HE21 GLN A 16 9.859 0.381 -2.230 1.00 0.00 H new ATOM 0 HE22 GLN A 16 11.411 -0.437 -2.020 1.00 0.00 H new ATOM 295 N ASN A 17 8.639 -3.770 -6.158 1.00 0.00 N ATOM 296 CA ASN A 17 9.543 -4.833 -6.582 1.00 0.00 C ATOM 297 C ASN A 17 9.421 -5.083 -8.082 1.00 0.00 C ATOM 298 O ASN A 17 10.425 -5.196 -8.786 1.00 0.00 O ATOM 299 CB ASN A 17 9.246 -6.121 -5.813 1.00 0.00 C ATOM 300 CG ASN A 17 9.333 -5.931 -4.311 1.00 0.00 C ATOM 301 OD1 ASN A 17 9.790 -4.893 -3.830 1.00 0.00 O ATOM 302 ND2 ASN A 17 8.895 -6.935 -3.561 1.00 0.00 N ATOM 0 H ASN A 17 7.851 -4.087 -5.593 1.00 0.00 H new ATOM 0 HA ASN A 17 10.563 -4.517 -6.366 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.249 -6.475 -6.074 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.950 -6.895 -6.120 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.929 -6.865 -2.544 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.524 -7.777 -4.002 1.00 0.00 H new ATOM 309 N ASP A 18 8.186 -5.169 -8.564 1.00 0.00 N ATOM 310 CA ASP A 18 7.933 -5.406 -9.981 1.00 0.00 C ATOM 311 C ASP A 18 8.425 -4.234 -10.825 1.00 0.00 C ATOM 312 O ASP A 18 8.157 -3.074 -10.510 1.00 0.00 O ATOM 313 CB ASP A 18 6.439 -5.633 -10.222 1.00 0.00 C ATOM 314 CG ASP A 18 6.177 -6.739 -11.225 1.00 0.00 C ATOM 315 OD1 ASP A 18 6.851 -7.787 -11.143 1.00 0.00 O ATOM 316 OD2 ASP A 18 5.298 -6.557 -12.093 1.00 0.00 O ATOM 0 H ASP A 18 7.345 -5.078 -7.995 1.00 0.00 H new ATOM 0 HA ASP A 18 8.482 -6.299 -10.279 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.955 -5.881 -9.277 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.987 -4.708 -10.579 1.00 0.00 H new ATOM 321 N LYS A 19 9.145 -4.545 -11.898 1.00 0.00 N ATOM 322 CA LYS A 19 9.674 -3.517 -12.787 1.00 0.00 C ATOM 323 C LYS A 19 8.720 -3.261 -13.950 1.00 0.00 C ATOM 324 O LYS A 19 8.356 -4.180 -14.683 1.00 0.00 O ATOM 325 CB LYS A 19 11.049 -3.930 -13.318 1.00 0.00 C ATOM 326 CG LYS A 19 12.206 -3.258 -12.598 1.00 0.00 C ATOM 327 CD LYS A 19 13.531 -3.540 -13.288 1.00 0.00 C ATOM 328 CE LYS A 19 14.697 -2.931 -12.525 1.00 0.00 C ATOM 329 NZ LYS A 19 15.894 -3.816 -12.542 1.00 0.00 N ATOM 0 H LYS A 19 9.375 -5.500 -12.173 1.00 0.00 H new ATOM 0 HA LYS A 19 9.777 -2.594 -12.216 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.154 -5.011 -13.228 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.106 -3.692 -14.380 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.036 -2.182 -12.560 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.249 -3.611 -11.568 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.675 -4.617 -13.376 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.508 -3.138 -14.301 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.953 -1.966 -12.962 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.398 -2.744 -11.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.667 -3.365 -12.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.658 -4.728 -12.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.195 -3.974 -13.525 1.00 0.00 H new HETATM 343 N NH2 A 20 8.316 -2.006 -14.115 1.00 0.00 N TER 346 NH2 A 20