USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 154 hydrogens (0 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N LEU A 3 0.227 3.106 -5.212 1.00 31.32 N ATOM 36 CA LEU A 3 1.059 4.068 -5.925 1.00 42.24 C ATOM 37 C LEU A 3 0.545 4.285 -7.345 1.00 2.40 C ATOM 38 O LEU A 3 1.291 4.710 -8.228 1.00 22.14 O ATOM 39 CB LEU A 3 2.511 3.587 -5.964 1.00 73.03 C ATOM 40 CG LEU A 3 2.769 2.296 -6.743 1.00 3.54 C ATOM 41 CD1 LEU A 3 4.223 2.222 -7.184 1.00 73.42 C ATOM 42 CD2 LEU A 3 2.403 1.083 -5.900 1.00 53.24 C ATOM 0 HA LEU A 3 1.012 5.017 -5.392 1.00 42.24 H new ATOM 0 HB2 LEU A 3 3.123 4.378 -6.397 1.00 73.03 H new ATOM 0 HB3 LEU A 3 2.853 3.444 -4.939 1.00 73.03 H new ATOM 0 HG LEU A 3 2.140 2.298 -7.633 1.00 3.54 H new ATOM 0 HD11 LEU A 3 4.389 1.297 -7.737 1.00 73.42 H new ATOM 0 HD12 LEU A 3 4.453 3.074 -7.824 1.00 73.42 H new ATOM 0 HD13 LEU A 3 4.871 2.242 -6.307 1.00 73.42 H new ATOM 0 HD21 LEU A 3 2.593 0.173 -6.470 1.00 53.24 H new ATOM 0 HD22 LEU A 3 3.006 1.075 -4.992 1.00 53.24 H new ATOM 0 HD23 LEU A 3 1.347 1.130 -5.633 1.00 53.24 H new ATOM 54 N ARG A 4 -0.734 3.993 -7.557 1.00 1.41 N ATOM 55 CA ARG A 4 -1.348 4.158 -8.869 1.00 22.21 C ATOM 56 C ARG A 4 -1.610 5.631 -9.166 1.00 13.44 C ATOM 57 O ARG A 4 -1.250 6.134 -10.230 1.00 2.20 O ATOM 58 CB ARG A 4 -2.657 3.370 -8.945 1.00 50.12 C ATOM 59 CG ARG A 4 -2.502 1.989 -9.561 1.00 50.32 C ATOM 60 CD ARG A 4 -1.547 1.123 -8.754 1.00 53.33 C ATOM 61 NE ARG A 4 -1.628 -0.284 -9.138 1.00 5.42 N ATOM 62 CZ ARG A 4 -1.066 -1.268 -8.444 1.00 42.53 C ATOM 63 NH1 ARG A 4 -0.387 -0.999 -7.337 1.00 60.34 N ATOM 64 NH2 ARG A 4 -1.183 -2.523 -8.857 1.00 71.05 N ATOM 0 H ARG A 4 -1.365 3.641 -6.837 1.00 1.41 H new ATOM 0 HA ARG A 4 -0.656 3.773 -9.618 1.00 22.21 H new ATOM 0 HB2 ARG A 4 -3.068 3.266 -7.941 1.00 50.12 H new ATOM 0 HB3 ARG A 4 -3.381 3.939 -9.528 1.00 50.12 H new ATOM 0 HG2 ARG A 4 -3.476 1.503 -9.617 1.00 50.32 H new ATOM 0 HG3 ARG A 4 -2.134 2.084 -10.582 1.00 50.32 H new ATOM 0 HD2 ARG A 4 -0.527 1.479 -8.896 1.00 53.33 H new ATOM 0 HD3 ARG A 4 -1.775 1.223 -7.693 1.00 53.33 H new ATOM 0 HE ARG A 4 -2.144 -0.524 -9.985 1.00 5.42 H new ATOM 0 HH11 ARG A 4 -0.295 -0.035 -7.017 1.00 60.34 H new ATOM 0 HH12 ARG A 4 0.043 -1.756 -6.806 1.00 60.34 H new ATOM 0 HH21 ARG A 4 -1.705 -2.733 -9.708 1.00 71.05 H new ATOM 0 HH22 ARG A 4 -0.751 -3.278 -8.324 1.00 71.05 H new ATOM 78 N ARG A 5 -2.241 6.317 -8.218 1.00 5.33 N ATOM 79 CA ARG A 5 -2.553 7.732 -8.378 1.00 42.32 C ATOM 80 C ARG A 5 -1.323 8.594 -8.109 1.00 10.53 C ATOM 81 O ARG A 5 -1.176 9.679 -8.674 1.00 1.12 O ATOM 82 CB ARG A 5 -3.688 8.136 -7.436 1.00 33.02 C ATOM 83 CG ARG A 5 -3.431 7.774 -5.982 1.00 41.22 C ATOM 84 CD ARG A 5 -4.330 8.564 -5.044 1.00 4.51 C ATOM 85 NE ARG A 5 -5.639 7.938 -4.883 1.00 51.25 N ATOM 86 CZ ARG A 5 -6.633 8.480 -4.188 1.00 24.02 C ATOM 87 NH1 ARG A 5 -6.466 9.653 -3.592 1.00 35.43 N ATOM 88 NH2 ARG A 5 -7.795 7.849 -4.088 1.00 34.23 N ATOM 0 H ARG A 5 -2.546 5.915 -7.331 1.00 5.33 H new ATOM 0 HA ARG A 5 -2.870 7.894 -9.408 1.00 42.32 H new ATOM 0 HB2 ARG A 5 -3.846 9.212 -7.511 1.00 33.02 H new ATOM 0 HB3 ARG A 5 -4.610 7.655 -7.764 1.00 33.02 H new ATOM 0 HG2 ARG A 5 -3.599 6.707 -5.836 1.00 41.22 H new ATOM 0 HG3 ARG A 5 -2.387 7.968 -5.737 1.00 41.22 H new ATOM 0 HD2 ARG A 5 -3.849 8.653 -4.070 1.00 4.51 H new ATOM 0 HD3 ARG A 5 -4.457 9.575 -5.430 1.00 4.51 H new ATOM 0 HE ARG A 5 -5.799 7.035 -5.329 1.00 51.25 H new ATOM 0 HH11 ARG A 5 -5.573 10.141 -3.667 1.00 35.43 H new ATOM 0 HH12 ARG A 5 -7.230 10.068 -3.059 1.00 35.43 H new ATOM 0 HH21 ARG A 5 -7.926 6.947 -4.545 1.00 34.23 H new ATOM 0 HH22 ARG A 5 -8.558 8.266 -3.554 1.00 34.23 H new ATOM 102 N LEU A 6 -0.443 8.106 -7.242 1.00 62.32 N ATOM 103 CA LEU A 6 0.775 8.831 -6.897 1.00 12.32 C ATOM 104 C LEU A 6 1.768 8.809 -8.054 1.00 4.41 C ATOM 105 O LEU A 6 2.100 9.851 -8.620 1.00 74.53 O ATOM 106 CB LEU A 6 1.416 8.225 -5.647 1.00 41.23 C ATOM 107 CG LEU A 6 2.672 8.928 -5.129 1.00 73.54 C ATOM 108 CD1 LEU A 6 2.415 10.415 -4.948 1.00 14.41 C ATOM 109 CD2 LEU A 6 3.132 8.301 -3.822 1.00 24.45 C ATOM 0 H LEU A 6 -0.550 7.211 -6.765 1.00 62.32 H new ATOM 0 HA LEU A 6 0.506 9.868 -6.693 1.00 12.32 H new ATOM 0 HB2 LEU A 6 0.673 8.217 -4.849 1.00 41.23 H new ATOM 0 HB3 LEU A 6 1.667 7.186 -5.859 1.00 41.23 H new ATOM 0 HG LEU A 6 3.465 8.805 -5.867 1.00 73.54 H new ATOM 0 HD11 LEU A 6 3.320 10.898 -4.579 1.00 14.41 H new ATOM 0 HD12 LEU A 6 2.133 10.855 -5.905 1.00 14.41 H new ATOM 0 HD13 LEU A 6 1.608 10.560 -4.230 1.00 14.41 H new ATOM 0 HD21 LEU A 6 4.027 8.813 -3.468 1.00 24.45 H new ATOM 0 HD22 LEU A 6 2.342 8.393 -3.077 1.00 24.45 H new ATOM 0 HD23 LEU A 6 3.358 7.247 -3.984 1.00 24.45 H new ATOM 121 N ALA A 7 2.239 7.616 -8.401 1.00 33.23 N ATOM 122 CA ALA A 7 3.191 7.458 -9.493 1.00 31.20 C ATOM 123 C ALA A 7 2.658 8.077 -10.780 1.00 55.52 C ATOM 124 O ALA A 7 3.428 8.484 -11.650 1.00 11.41 O ATOM 125 CB ALA A 7 3.510 5.985 -9.706 1.00 52.53 C ATOM 0 H ALA A 7 1.976 6.744 -7.941 1.00 33.23 H new ATOM 0 HA ALA A 7 4.108 7.982 -9.222 1.00 31.20 H new ATOM 0 HB1 ALA A 7 4.222 5.882 -10.525 1.00 52.53 H new ATOM 0 HB2 ALA A 7 3.942 5.571 -8.795 1.00 52.53 H new ATOM 0 HB3 ALA A 7 2.595 5.446 -9.951 1.00 52.53 H new ATOM 131 N ARG A 8 1.335 8.145 -10.895 1.00 42.22 N ATOM 132 CA ARG A 8 0.699 8.714 -12.078 1.00 23.44 C ATOM 133 C ARG A 8 1.149 10.155 -12.297 1.00 43.10 C ATOM 134 O ARG A 8 1.764 10.477 -13.314 1.00 0.20 O ATOM 135 CB ARG A 8 -0.823 8.659 -11.940 1.00 73.20 C ATOM 136 CG ARG A 8 -1.561 9.422 -13.028 1.00 60.21 C ATOM 137 CD ARG A 8 -3.053 9.132 -12.998 1.00 15.15 C ATOM 138 NE ARG A 8 -3.347 7.739 -13.321 1.00 33.52 N ATOM 139 CZ ARG A 8 -3.398 7.267 -14.562 1.00 23.24 C ATOM 140 NH1 ARG A 8 -3.175 8.073 -15.590 1.00 64.23 N ATOM 141 NH2 ARG A 8 -3.671 5.986 -14.775 1.00 52.11 N ATOM 0 H ARG A 8 0.683 7.813 -10.184 1.00 42.22 H new ATOM 0 HA ARG A 8 1.000 8.122 -12.942 1.00 23.44 H new ATOM 0 HB2 ARG A 8 -1.144 7.617 -11.957 1.00 73.20 H new ATOM 0 HB3 ARG A 8 -1.106 9.064 -10.968 1.00 73.20 H new ATOM 0 HG2 ARG A 8 -1.395 10.492 -12.900 1.00 60.21 H new ATOM 0 HG3 ARG A 8 -1.156 9.150 -14.003 1.00 60.21 H new ATOM 0 HD2 ARG A 8 -3.448 9.366 -12.009 1.00 15.15 H new ATOM 0 HD3 ARG A 8 -3.563 9.784 -13.707 1.00 15.15 H new ATOM 0 HE ARG A 8 -3.523 7.093 -12.552 1.00 33.52 H new ATOM 0 HH11 ARG A 8 -2.964 9.058 -15.429 1.00 64.23 H new ATOM 0 HH12 ARG A 8 -3.215 7.708 -16.542 1.00 64.23 H new ATOM 0 HH21 ARG A 8 -3.842 5.363 -13.986 1.00 52.11 H new ATOM 0 HH22 ARG A 8 -3.710 5.624 -15.728 1.00 52.11 H new ATOM 155 N LYS A 9 0.838 11.019 -11.337 1.00 5.13 N ATOM 156 CA LYS A 9 1.211 12.426 -11.423 1.00 53.31 C ATOM 157 C LYS A 9 2.725 12.583 -11.523 1.00 54.53 C ATOM 158 O LYS A 9 3.222 13.434 -12.263 1.00 32.55 O ATOM 159 CB LYS A 9 0.688 13.189 -10.204 1.00 13.12 C ATOM 160 CG LYS A 9 1.054 12.543 -8.879 1.00 3.11 C ATOM 161 CD LYS A 9 0.589 13.383 -7.701 1.00 51.13 C ATOM 162 CE LYS A 9 -0.923 13.331 -7.542 1.00 62.23 C ATOM 163 NZ LYS A 9 -1.397 14.226 -6.451 1.00 51.42 N ATOM 0 H LYS A 9 0.328 10.769 -10.490 1.00 5.13 H new ATOM 0 HA LYS A 9 0.760 12.841 -12.325 1.00 53.31 H new ATOM 0 HB2 LYS A 9 1.083 14.205 -10.225 1.00 13.12 H new ATOM 0 HB3 LYS A 9 -0.397 13.267 -10.273 1.00 13.12 H new ATOM 0 HG2 LYS A 9 0.604 11.552 -8.820 1.00 3.11 H new ATOM 0 HG3 LYS A 9 2.134 12.407 -8.826 1.00 3.11 H new ATOM 0 HD2 LYS A 9 1.065 13.026 -6.788 1.00 51.13 H new ATOM 0 HD3 LYS A 9 0.906 14.416 -7.842 1.00 51.13 H new ATOM 0 HE2 LYS A 9 -1.397 13.620 -8.480 1.00 62.23 H new ATOM 0 HE3 LYS A 9 -1.231 12.307 -7.331 1.00 62.23 H new ATOM 0 HZ1 LYS A 9 -2.432 14.162 -6.375 1.00 51.42 H new ATOM 0 HZ2 LYS A 9 -0.965 13.935 -5.551 1.00 51.42 H new ATOM 0 HZ3 LYS A 9 -1.126 15.207 -6.664 1.00 51.42 H new ATOM 177 N ILE A 10 3.451 11.759 -10.777 1.00 22.31 N ATOM 178 CA ILE A 10 4.908 11.805 -10.785 1.00 0.34 C ATOM 179 C ILE A 10 5.459 11.555 -12.184 1.00 54.14 C ATOM 180 O ILE A 10 6.139 12.406 -12.756 1.00 52.42 O ATOM 181 CB ILE A 10 5.510 10.770 -9.816 1.00 15.12 C ATOM 182 CG1 ILE A 10 5.003 11.016 -8.393 1.00 71.12 C ATOM 183 CG2 ILE A 10 7.029 10.824 -9.859 1.00 43.45 C ATOM 184 CD1 ILE A 10 5.229 9.847 -7.461 1.00 21.43 C ATOM 0 H ILE A 10 3.055 11.051 -10.159 1.00 22.31 H new ATOM 0 HA ILE A 10 5.193 12.805 -10.458 1.00 0.34 H new ATOM 0 HB ILE A 10 5.193 9.775 -10.128 1.00 15.12 H new ATOM 0 HG12 ILE A 10 5.500 11.896 -7.986 1.00 71.12 H new ATOM 0 HG13 ILE A 10 3.937 11.240 -8.429 1.00 71.12 H new ATOM 0 HG21 ILE A 10 7.439 10.087 -9.169 1.00 43.45 H new ATOM 0 HG22 ILE A 10 7.372 10.605 -10.870 1.00 43.45 H new ATOM 0 HG23 ILE A 10 7.366 11.819 -9.569 1.00 43.45 H new ATOM 0 HD11 ILE A 10 4.845 10.092 -6.471 1.00 21.43 H new ATOM 0 HD12 ILE A 10 4.709 8.970 -7.845 1.00 21.43 H new ATOM 0 HD13 ILE A 10 6.296 9.636 -7.395 1.00 21.43 H new ATOM 196 N ALA A 11 5.158 10.382 -12.731 1.00 62.34 N ATOM 197 CA ALA A 11 5.620 10.021 -14.066 1.00 74.41 C ATOM 198 C ALA A 11 5.206 11.070 -15.093 1.00 33.54 C ATOM 199 O ALA A 11 6.029 11.546 -15.875 1.00 72.20 O ATOM 200 CB ALA A 11 5.080 8.653 -14.459 1.00 2.21 C ATOM 0 H ALA A 11 4.597 9.666 -12.271 1.00 62.34 H new ATOM 0 HA ALA A 11 6.709 9.979 -14.048 1.00 74.41 H new ATOM 0 HB1 ALA A 11 5.433 8.396 -15.458 1.00 2.21 H new ATOM 0 HB2 ALA A 11 5.430 7.905 -13.747 1.00 2.21 H new ATOM 0 HB3 ALA A 11 3.990 8.677 -14.454 1.00 2.21 H new ATOM 206 N HIS A 12 3.925 11.425 -15.085 1.00 11.30 N ATOM 207 CA HIS A 12 3.402 12.419 -16.016 1.00 72.42 C ATOM 208 C HIS A 12 4.181 13.726 -15.910 1.00 52.21 C ATOM 209 O HIS A 12 4.724 14.218 -16.899 1.00 14.43 O ATOM 210 CB HIS A 12 1.919 12.672 -15.745 1.00 34.41 C ATOM 211 CG HIS A 12 1.084 12.731 -16.987 1.00 61.22 C ATOM 212 ND1 HIS A 12 0.406 11.641 -17.491 1.00 15.13 N ATOM 213 CD2 HIS A 12 0.819 13.758 -17.828 1.00 0.34 C ATOM 214 CE1 HIS A 12 -0.239 11.995 -18.588 1.00 13.21 C ATOM 215 NE2 HIS A 12 -0.005 13.275 -18.814 1.00 13.40 N ATOM 0 H HIS A 12 3.231 11.040 -14.445 1.00 11.30 H new ATOM 0 HA HIS A 12 3.517 12.029 -17.027 1.00 72.42 H new ATOM 0 HB2 HIS A 12 1.537 11.883 -15.097 1.00 34.41 H new ATOM 0 HB3 HIS A 12 1.813 13.610 -15.201 1.00 34.41 H new ATOM 0 HD2 HIS A 12 1.187 14.769 -17.740 1.00 0.34 H new ATOM 0 HE1 HIS A 12 -0.853 11.348 -19.197 1.00 13.21 H new ATOM 0 HE2 HIS A 12 -0.376 13.817 -19.594 1.00 13.40 H new ATOM 223 N ALA A 13 4.231 14.284 -14.705 1.00 35.54 N ATOM 224 CA ALA A 13 4.944 15.533 -14.469 1.00 73.25 C ATOM 225 C ALA A 13 6.369 15.461 -15.006 1.00 62.44 C ATOM 226 O ALA A 13 6.870 16.417 -15.598 1.00 55.14 O ATOM 227 CB ALA A 13 4.953 15.864 -12.984 1.00 62.44 C ATOM 0 H ALA A 13 3.786 13.890 -13.876 1.00 35.54 H new ATOM 0 HA ALA A 13 4.422 16.327 -15.003 1.00 73.25 H new ATOM 0 HB1 ALA A 13 5.489 16.799 -12.823 1.00 62.44 H new ATOM 0 HB2 ALA A 13 3.928 15.967 -12.628 1.00 62.44 H new ATOM 0 HB3 ALA A 13 5.449 15.063 -12.436 1.00 62.44 H new ATOM 233 N VAL A 14 7.019 14.320 -14.795 1.00 42.44 N ATOM 234 CA VAL A 14 8.387 14.123 -15.259 1.00 5.43 C ATOM 235 C VAL A 14 8.440 13.989 -16.776 1.00 52.14 C ATOM 236 O VAL A 14 9.433 14.350 -17.409 1.00 74.41 O ATOM 237 CB VAL A 14 9.021 12.873 -14.621 1.00 62.44 C ATOM 238 CG1 VAL A 14 10.419 12.641 -15.174 1.00 42.35 C ATOM 239 CG2 VAL A 14 9.054 13.005 -13.106 1.00 55.34 C ATOM 0 H VAL A 14 6.620 13.519 -14.306 1.00 42.44 H new ATOM 0 HA VAL A 14 8.954 15.004 -14.956 1.00 5.43 H new ATOM 0 HB VAL A 14 8.408 12.008 -14.874 1.00 62.44 H new ATOM 0 HG11 VAL A 14 10.851 11.753 -14.711 1.00 42.35 H new ATOM 0 HG12 VAL A 14 10.364 12.497 -16.253 1.00 42.35 H new ATOM 0 HG13 VAL A 14 11.045 13.506 -14.954 1.00 42.35 H new ATOM 0 HG21 VAL A 14 9.505 12.112 -12.673 1.00 55.34 H new ATOM 0 HG22 VAL A 14 9.643 13.880 -12.830 1.00 55.34 H new ATOM 0 HG23 VAL A 14 8.038 13.118 -12.728 1.00 55.34 H new ATOM 249 N LYS A 15 7.364 13.468 -17.356 1.00 53.21 N ATOM 250 CA LYS A 15 7.284 13.287 -18.801 1.00 4.03 C ATOM 251 C LYS A 15 6.970 14.607 -19.498 1.00 74.41 C ATOM 252 O LYS A 15 7.166 14.745 -20.706 1.00 0.14 O ATOM 253 CB LYS A 15 6.216 12.247 -19.147 1.00 41.41 C ATOM 254 CG LYS A 15 6.578 10.837 -18.716 1.00 31.30 C ATOM 255 CD LYS A 15 5.339 9.979 -18.517 1.00 41.42 C ATOM 256 CE LYS A 15 4.604 9.749 -19.829 1.00 1.42 C ATOM 257 NZ LYS A 15 3.807 8.492 -19.805 1.00 64.40 N ATOM 0 H LYS A 15 6.534 13.163 -16.847 1.00 53.21 H new ATOM 0 HA LYS A 15 8.253 12.933 -19.152 1.00 4.03 H new ATOM 0 HB2 LYS A 15 5.276 12.532 -18.674 1.00 41.41 H new ATOM 0 HB3 LYS A 15 6.047 12.257 -20.224 1.00 41.41 H new ATOM 0 HG2 LYS A 15 7.221 10.380 -19.468 1.00 31.30 H new ATOM 0 HG3 LYS A 15 7.149 10.874 -17.788 1.00 31.30 H new ATOM 0 HD2 LYS A 15 5.625 9.020 -18.086 1.00 41.42 H new ATOM 0 HD3 LYS A 15 4.671 10.462 -17.804 1.00 41.42 H new ATOM 0 HE2 LYS A 15 3.944 10.593 -20.029 1.00 1.42 H new ATOM 0 HE3 LYS A 15 5.324 9.707 -20.646 1.00 1.42 H new ATOM 0 HZ1 LYS A 15 3.321 8.371 -20.717 1.00 64.40 H new ATOM 0 HZ2 LYS A 15 4.439 7.683 -19.640 1.00 64.40 H new ATOM 0 HZ3 LYS A 15 3.103 8.542 -19.042 1.00 64.40 H new ATOM 271 N LYS A 16 6.481 15.575 -18.730 1.00 24.30 N ATOM 272 CA LYS A 16 6.142 16.885 -19.273 1.00 31.24 C ATOM 273 C LYS A 16 7.246 17.896 -18.983 1.00 44.35 C ATOM 274 O LYS A 16 7.731 18.577 -19.888 1.00 74.32 O ATOM 275 CB LYS A 16 4.818 17.377 -18.683 1.00 23.54 C ATOM 276 CG LYS A 16 4.323 18.674 -19.298 1.00 33.21 C ATOM 277 CD LYS A 16 2.843 18.889 -19.029 1.00 11.25 C ATOM 278 CE LYS A 16 2.489 20.368 -19.010 1.00 43.42 C ATOM 279 NZ LYS A 16 1.023 20.590 -19.149 1.00 23.01 N ATOM 0 H LYS A 16 6.311 15.477 -17.729 1.00 24.30 H new ATOM 0 HA LYS A 16 6.038 16.787 -20.354 1.00 31.24 H new ATOM 0 HB2 LYS A 16 4.060 16.606 -18.821 1.00 23.54 H new ATOM 0 HB3 LYS A 16 4.938 17.517 -17.609 1.00 23.54 H new ATOM 0 HG2 LYS A 16 4.893 19.510 -18.893 1.00 33.21 H new ATOM 0 HG3 LYS A 16 4.500 18.659 -20.373 1.00 33.21 H new ATOM 0 HD2 LYS A 16 2.256 18.383 -19.795 1.00 11.25 H new ATOM 0 HD3 LYS A 16 2.577 18.438 -18.073 1.00 11.25 H new ATOM 0 HE2 LYS A 16 2.837 20.813 -18.077 1.00 43.42 H new ATOM 0 HE3 LYS A 16 3.012 20.877 -19.820 1.00 43.42 H new ATOM 0 HZ1 LYS A 16 0.823 21.610 -19.131 1.00 23.01 H new ATOM 0 HZ2 LYS A 16 0.695 20.188 -20.051 1.00 23.01 H new ATOM 0 HZ3 LYS A 16 0.526 20.126 -18.362 1.00 23.01 H new ATOM 293 N TYR A 17 7.641 17.989 -17.719 1.00 21.24 N ATOM 294 CA TYR A 17 8.688 18.918 -17.311 1.00 1.03 C ATOM 295 C TYR A 17 9.959 18.699 -18.126 1.00 53.33 C ATOM 296 O TYR A 17 10.445 19.610 -18.795 1.00 61.14 O ATOM 297 CB TYR A 17 8.991 18.755 -15.820 1.00 42.32 C ATOM 298 CG TYR A 17 8.230 19.720 -14.939 1.00 21.53 C ATOM 299 CD1 TYR A 17 6.911 19.470 -14.579 1.00 63.24 C ATOM 300 CD2 TYR A 17 8.829 20.881 -14.466 1.00 21.40 C ATOM 301 CE1 TYR A 17 6.212 20.348 -13.775 1.00 15.22 C ATOM 302 CE2 TYR A 17 8.138 21.764 -13.660 1.00 34.22 C ATOM 303 CZ TYR A 17 6.829 21.493 -13.317 1.00 41.42 C ATOM 304 OH TYR A 17 6.136 22.371 -12.515 1.00 44.44 O ATOM 0 H TYR A 17 7.252 17.432 -16.958 1.00 21.24 H new ATOM 0 HA TYR A 17 8.331 19.931 -17.494 1.00 1.03 H new ATOM 0 HB2 TYR A 17 8.752 17.735 -15.519 1.00 42.32 H new ATOM 0 HB3 TYR A 17 10.060 18.893 -15.658 1.00 42.32 H new ATOM 0 HD1 TYR A 17 6.425 18.574 -14.934 1.00 63.24 H new ATOM 0 HD2 TYR A 17 9.853 21.097 -14.733 1.00 21.40 H new ATOM 0 HE1 TYR A 17 5.187 20.139 -13.506 1.00 15.22 H new ATOM 0 HE2 TYR A 17 8.619 22.661 -13.300 1.00 34.22 H new ATOM 0 HH TYR A 17 6.715 23.125 -12.279 1.00 44.44 H new ATOM 314 N GLY A 18 10.491 17.482 -18.065 1.00 44.53 N ATOM 315 CA GLY A 18 11.700 17.164 -18.802 1.00 42.05 C ATOM 316 C GLY A 18 12.699 16.386 -17.969 1.00 43.13 C ATOM 317 O GLY A 18 12.348 15.392 -17.335 1.00 73.50 O ATOM 0 H GLY A 18 10.107 16.711 -17.519 1.00 44.53 H new ATOM 0 HA2 GLY A 18 11.440 16.584 -19.687 1.00 42.05 H new ATOM 0 HA3 GLY A 18 12.163 18.087 -19.150 1.00 42.05 H new