USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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 1 VAL N :NH3+ -162:sc= -0.0837 (180deg=-0.635) USER MOD Single : A 8 LYS NZ :NH3+ -133:sc= -0.0252 (180deg=-0.316) USER MOD Single : A 9 CYS SG : rot 170:sc= -0.0238 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 79:sc= -0.131 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.632 -1.886 -1.329 1.00 43.43 N ATOM 2 CA VAL A 1 1.968 -2.029 -1.896 1.00 2.33 C ATOM 3 C VAL A 1 2.795 -0.766 -1.680 1.00 54.22 C ATOM 4 O VAL A 1 2.459 0.302 -2.191 1.00 1.43 O ATOM 5 CB VAL A 1 1.908 -2.339 -3.403 1.00 43.33 C ATOM 6 CG1 VAL A 1 3.298 -2.642 -3.942 1.00 2.41 C ATOM 7 CG2 VAL A 1 0.960 -3.497 -3.671 1.00 74.32 C ATOM 0 H1 VAL A 1 0.202 -2.826 -1.212 1.00 43.43 H new ATOM 0 H2 VAL A 1 0.696 -1.417 -0.403 1.00 43.43 H new ATOM 0 H3 VAL A 1 0.044 -1.313 -1.967 1.00 43.43 H new ATOM 0 HA VAL A 1 2.443 -2.863 -1.380 1.00 2.33 H new ATOM 0 HB VAL A 1 1.527 -1.460 -3.922 1.00 43.33 H new ATOM 0 HG11 VAL A 1 3.235 -2.859 -5.008 1.00 2.41 H new ATOM 0 HG12 VAL A 1 3.945 -1.779 -3.784 1.00 2.41 H new ATOM 0 HG13 VAL A 1 3.710 -3.505 -3.420 1.00 2.41 H new ATOM 0 HG21 VAL A 1 0.930 -3.702 -4.741 1.00 74.32 H new ATOM 0 HG22 VAL A 1 1.309 -4.383 -3.141 1.00 74.32 H new ATOM 0 HG23 VAL A 1 -0.040 -3.237 -3.323 1.00 74.32 H new ATOM 17 N ALA A 2 3.877 -0.896 -0.921 1.00 23.44 N ATOM 18 CA ALA A 2 4.754 0.234 -0.639 1.00 72.23 C ATOM 19 C ALA A 2 6.169 -0.030 -1.143 1.00 54.05 C ATOM 20 O ALA A 2 6.865 0.889 -1.575 1.00 61.33 O ATOM 21 CB ALA A 2 4.770 0.530 0.853 1.00 50.51 C ATOM 0 H ALA A 2 4.168 -1.773 -0.490 1.00 23.44 H new ATOM 0 HA ALA A 2 4.365 1.105 -1.167 1.00 72.23 H new ATOM 0 HB1 ALA A 2 5.429 1.376 1.049 1.00 50.51 H new ATOM 0 HB2 ALA A 2 3.761 0.771 1.187 1.00 50.51 H new ATOM 0 HB3 ALA A 2 5.132 -0.345 1.394 1.00 50.51 H new ATOM 27 N ARG A 3 6.587 -1.290 -1.085 1.00 4.11 N ATOM 28 CA ARG A 3 7.920 -1.674 -1.534 1.00 3.40 C ATOM 29 C ARG A 3 8.119 -1.326 -3.006 1.00 41.33 C ATOM 30 O ARG A 3 9.240 -1.084 -3.452 1.00 1.33 O ATOM 31 CB ARG A 3 8.143 -3.172 -1.318 1.00 52.34 C ATOM 32 CG ARG A 3 7.150 -4.048 -2.064 1.00 33.32 C ATOM 33 CD ARG A 3 7.798 -4.736 -3.255 1.00 24.33 C ATOM 34 NE ARG A 3 8.278 -6.074 -2.919 1.00 60.44 N ATOM 35 CZ ARG A 3 8.734 -6.939 -3.819 1.00 53.33 C ATOM 36 NH1 ARG A 3 8.772 -6.607 -5.102 1.00 51.43 N ATOM 37 NH2 ARG A 3 9.153 -8.138 -3.436 1.00 51.03 N ATOM 0 H ARG A 3 6.022 -2.062 -0.732 1.00 4.11 H new ATOM 0 HA ARG A 3 8.649 -1.117 -0.945 1.00 3.40 H new ATOM 0 HB2 ARG A 3 9.153 -3.430 -1.636 1.00 52.34 H new ATOM 0 HB3 ARG A 3 8.079 -3.391 -0.252 1.00 52.34 H new ATOM 0 HG2 ARG A 3 6.744 -4.798 -1.386 1.00 33.32 H new ATOM 0 HG3 ARG A 3 6.312 -3.440 -2.405 1.00 33.32 H new ATOM 0 HD2 ARG A 3 7.078 -4.803 -4.071 1.00 24.33 H new ATOM 0 HD3 ARG A 3 8.631 -4.131 -3.614 1.00 24.33 H new ATOM 0 HE ARG A 3 8.262 -6.360 -1.940 1.00 60.44 H new ATOM 0 HH11 ARG A 3 8.451 -5.686 -5.400 1.00 51.43 H new ATOM 0 HH12 ARG A 3 9.122 -7.273 -5.791 1.00 51.43 H new ATOM 0 HH21 ARG A 3 9.125 -8.397 -2.450 1.00 51.03 H new ATOM 0 HH22 ARG A 3 9.503 -8.801 -4.128 1.00 51.03 H new ATOM 51 N GLY A 4 7.022 -1.303 -3.757 1.00 60.34 N ATOM 52 CA GLY A 4 7.097 -0.985 -5.171 1.00 43.22 C ATOM 53 C GLY A 4 6.614 0.419 -5.476 1.00 13.01 C ATOM 54 O GLY A 4 6.942 0.983 -6.520 1.00 24.14 O ATOM 0 H GLY A 4 6.083 -1.499 -3.411 1.00 60.34 H new ATOM 0 HA2 GLY A 4 8.127 -1.093 -5.510 1.00 43.22 H new ATOM 0 HA3 GLY A 4 6.499 -1.702 -5.734 1.00 43.22 H new ATOM 58 N TRP A 5 5.830 0.984 -4.564 1.00 62.34 N ATOM 59 CA TRP A 5 5.299 2.330 -4.742 1.00 53.31 C ATOM 60 C TRP A 5 6.317 3.379 -4.308 1.00 71.02 C ATOM 61 O TRP A 5 6.251 4.533 -4.729 1.00 0.21 O ATOM 62 CB TRP A 5 4.004 2.499 -3.946 1.00 33.10 C ATOM 63 CG TRP A 5 3.111 3.575 -4.485 1.00 73.03 C ATOM 64 CD1 TRP A 5 2.068 3.416 -5.353 1.00 13.35 C ATOM 65 CD2 TRP A 5 3.184 4.975 -4.194 1.00 73.12 C ATOM 66 NE1 TRP A 5 1.488 4.633 -5.618 1.00 51.42 N ATOM 67 CE2 TRP A 5 2.153 5.605 -4.919 1.00 45.42 C ATOM 68 CE3 TRP A 5 4.017 5.757 -3.390 1.00 64.14 C ATOM 69 CZ2 TRP A 5 1.938 6.980 -4.864 1.00 21.23 C ATOM 70 CZ3 TRP A 5 3.803 7.121 -3.337 1.00 35.14 C ATOM 71 CH2 TRP A 5 2.769 7.721 -4.069 1.00 5.22 C ATOM 0 H TRP A 5 5.548 0.531 -3.695 1.00 62.34 H new ATOM 0 HA TRP A 5 5.087 2.473 -5.802 1.00 53.31 H new ATOM 0 HB2 TRP A 5 3.461 1.554 -3.944 1.00 33.10 H new ATOM 0 HB3 TRP A 5 4.251 2.727 -2.909 1.00 33.10 H new ATOM 0 HD1 TRP A 5 1.747 2.473 -5.769 1.00 13.35 H new ATOM 0 HE1 TRP A 5 0.691 4.788 -6.235 1.00 51.42 H new ATOM 0 HE3 TRP A 5 4.814 5.303 -2.820 1.00 64.14 H new ATOM 0 HZ2 TRP A 5 1.143 7.445 -5.429 1.00 21.23 H new ATOM 0 HZ3 TRP A 5 4.443 7.735 -2.721 1.00 35.14 H new ATOM 0 HH2 TRP A 5 2.626 8.789 -4.004 1.00 5.22 H new ATOM 82 N GLY A 6 7.259 2.970 -3.464 1.00 30.52 N ATOM 83 CA GLY A 6 8.278 3.887 -2.987 1.00 73.24 C ATOM 84 C GLY A 6 9.519 3.877 -3.857 1.00 41.12 C ATOM 85 O GLY A 6 10.594 4.291 -3.422 1.00 15.24 O ATOM 0 H GLY A 6 7.335 2.020 -3.102 1.00 30.52 H new ATOM 0 HA2 GLY A 6 7.868 4.897 -2.955 1.00 73.24 H new ATOM 0 HA3 GLY A 6 8.552 3.622 -1.966 1.00 73.24 H new ATOM 89 N ARG A 7 9.373 3.402 -5.090 1.00 35.34 N ATOM 90 CA ARG A 7 10.492 3.337 -6.022 1.00 32.14 C ATOM 91 C ARG A 7 10.202 4.154 -7.277 1.00 74.23 C ATOM 92 O ARG A 7 11.031 4.949 -7.720 1.00 22.33 O ATOM 93 CB ARG A 7 10.783 1.884 -6.401 1.00 43.04 C ATOM 94 CG ARG A 7 11.662 1.156 -5.397 1.00 51.40 C ATOM 95 CD ARG A 7 12.995 0.756 -6.010 1.00 12.11 C ATOM 96 NE ARG A 7 13.891 1.899 -6.166 1.00 74.04 N ATOM 97 CZ ARG A 7 15.200 1.785 -6.356 1.00 44.51 C ATOM 98 NH1 ARG A 7 15.764 0.587 -6.413 1.00 71.30 N ATOM 99 NH2 ARG A 7 15.949 2.873 -6.490 1.00 23.32 N ATOM 0 H ARG A 7 8.490 3.056 -5.466 1.00 35.34 H new ATOM 0 HA ARG A 7 11.368 3.759 -5.530 1.00 32.14 H new ATOM 0 HB2 ARG A 7 9.839 1.348 -6.501 1.00 43.04 H new ATOM 0 HB3 ARG A 7 11.267 1.862 -7.377 1.00 43.04 H new ATOM 0 HG2 ARG A 7 11.836 1.796 -4.532 1.00 51.40 H new ATOM 0 HG3 ARG A 7 11.145 0.267 -5.036 1.00 51.40 H new ATOM 0 HD2 ARG A 7 13.472 0.005 -5.381 1.00 12.11 H new ATOM 0 HD3 ARG A 7 12.823 0.295 -6.983 1.00 12.11 H new ATOM 0 HE ARG A 7 13.489 2.836 -6.127 1.00 74.04 H new ATOM 0 HH11 ARG A 7 15.192 -0.251 -6.311 1.00 71.30 H new ATOM 0 HH12 ARG A 7 16.770 0.503 -6.559 1.00 71.30 H new ATOM 0 HH21 ARG A 7 15.519 3.797 -6.447 1.00 23.32 H new ATOM 0 HH22 ARG A 7 16.955 2.785 -6.636 1.00 23.32 H new ATOM 113 N LYS A 8 9.019 3.952 -7.848 1.00 14.12 N ATOM 114 CA LYS A 8 8.617 4.669 -9.052 1.00 41.40 C ATOM 115 C LYS A 8 8.823 6.171 -8.885 1.00 0.53 C ATOM 116 O LYS A 8 9.786 6.737 -9.404 1.00 3.05 O ATOM 117 CB LYS A 8 7.151 4.378 -9.379 1.00 13.11 C ATOM 118 CG LYS A 8 6.964 3.278 -10.409 1.00 22.51 C ATOM 119 CD LYS A 8 5.499 3.091 -10.767 1.00 22.05 C ATOM 120 CE LYS A 8 4.735 2.404 -9.645 1.00 71.45 C ATOM 121 NZ LYS A 8 5.195 1.002 -9.439 1.00 14.32 N ATOM 0 H LYS A 8 8.321 3.297 -7.495 1.00 14.12 H new ATOM 0 HA LYS A 8 9.242 4.323 -9.876 1.00 41.40 H new ATOM 0 HB2 LYS A 8 6.632 4.098 -8.462 1.00 13.11 H new ATOM 0 HB3 LYS A 8 6.681 5.291 -9.745 1.00 13.11 H new ATOM 0 HG2 LYS A 8 7.531 3.520 -11.308 1.00 22.51 H new ATOM 0 HG3 LYS A 8 7.367 2.343 -10.021 1.00 22.51 H new ATOM 0 HD2 LYS A 8 5.047 4.061 -10.976 1.00 22.05 H new ATOM 0 HD3 LYS A 8 5.419 2.499 -11.679 1.00 22.05 H new ATOM 0 HE2 LYS A 8 4.862 2.968 -8.721 1.00 71.45 H new ATOM 0 HE3 LYS A 8 3.670 2.407 -9.876 1.00 71.45 H new ATOM 0 HZ1 LYS A 8 4.370 0.373 -9.370 1.00 14.32 H new ATOM 0 HZ2 LYS A 8 5.787 0.709 -10.242 1.00 14.32 H new ATOM 0 HZ3 LYS A 8 5.749 0.944 -8.561 1.00 14.32 H new ATOM 135 N CYS A 9 7.914 6.811 -8.157 1.00 41.03 N ATOM 136 CA CYS A 9 7.997 8.248 -7.921 1.00 52.11 C ATOM 137 C CYS A 9 9.265 8.600 -7.150 1.00 53.20 C ATOM 138 O CYS A 9 9.498 8.123 -6.039 1.00 51.22 O ATOM 139 CB CYS A 9 6.767 8.731 -7.152 1.00 14.14 C ATOM 140 SG CYS A 9 5.313 9.016 -8.188 1.00 14.21 S ATOM 0 H CYS A 9 7.111 6.358 -7.720 1.00 41.03 H new ATOM 0 HA CYS A 9 8.031 8.749 -8.888 1.00 52.11 H new ATOM 0 HB2 CYS A 9 6.517 7.994 -6.388 1.00 14.14 H new ATOM 0 HB3 CYS A 9 7.017 9.656 -6.633 1.00 14.14 H new ATOM 0 HG CYS A 9 4.274 9.213 -7.432 1.00 14.21 H new ATOM 146 N PRO A 10 10.106 9.454 -7.752 1.00 52.11 N ATOM 147 CA PRO A 10 11.365 9.888 -7.140 1.00 43.34 C ATOM 148 C PRO A 10 11.142 10.801 -5.940 1.00 0.42 C ATOM 149 O PRO A 10 11.690 10.571 -4.861 1.00 62.10 O ATOM 150 CB PRO A 10 12.064 10.650 -8.269 1.00 54.53 C ATOM 151 CG PRO A 10 10.958 11.120 -9.150 1.00 73.02 C ATOM 152 CD PRO A 10 9.892 10.062 -9.076 1.00 72.12 C ATOM 0 HA PRO A 10 11.941 9.047 -6.754 1.00 43.34 H new ATOM 0 HB2 PRO A 10 12.644 11.487 -7.881 1.00 54.53 H new ATOM 0 HB3 PRO A 10 12.756 10.006 -8.812 1.00 54.53 H new ATOM 0 HG2 PRO A 10 10.575 12.084 -8.815 1.00 73.02 H new ATOM 0 HG3 PRO A 10 11.305 11.253 -10.175 1.00 73.02 H new ATOM 0 HD2 PRO A 10 8.894 10.491 -9.165 1.00 72.12 H new ATOM 0 HD3 PRO A 10 9.997 9.329 -9.876 1.00 72.12 H new ATOM 160 N LEU A 11 10.334 11.838 -6.133 1.00 42.10 N ATOM 161 CA LEU A 11 10.038 12.787 -5.065 1.00 33.40 C ATOM 162 C LEU A 11 8.655 12.528 -4.476 1.00 13.23 C ATOM 163 O LEU A 11 8.313 13.051 -3.414 1.00 61.44 O ATOM 164 CB LEU A 11 10.120 14.220 -5.592 1.00 4.32 C ATOM 165 CG LEU A 11 8.794 14.865 -5.995 1.00 72.44 C ATOM 166 CD1 LEU A 11 8.986 16.345 -6.287 1.00 62.34 C ATOM 167 CD2 LEU A 11 8.201 14.153 -7.203 1.00 41.52 C ATOM 0 H LEU A 11 9.872 12.043 -7.019 1.00 42.10 H new ATOM 0 HA LEU A 11 10.780 12.654 -4.277 1.00 33.40 H new ATOM 0 HB2 LEU A 11 10.585 14.841 -4.826 1.00 4.32 H new ATOM 0 HB3 LEU A 11 10.783 14.230 -6.457 1.00 4.32 H new ATOM 0 HG LEU A 11 8.097 14.769 -5.162 1.00 72.44 H new ATOM 0 HD11 LEU A 11 8.031 16.786 -6.572 1.00 62.34 H new ATOM 0 HD12 LEU A 11 9.366 16.845 -5.396 1.00 62.34 H new ATOM 0 HD13 LEU A 11 9.699 16.465 -7.102 1.00 62.34 H new ATOM 0 HD21 LEU A 11 7.257 14.625 -7.476 1.00 41.52 H new ATOM 0 HD22 LEU A 11 8.895 14.218 -8.041 1.00 41.52 H new ATOM 0 HD23 LEU A 11 8.025 13.106 -6.958 1.00 41.52 H new ATOM 179 N PHE A 12 7.863 11.717 -5.170 1.00 44.41 N ATOM 180 CA PHE A 12 6.518 11.388 -4.715 1.00 54.21 C ATOM 181 C PHE A 12 6.444 9.941 -4.236 1.00 2.42 C ATOM 182 O PHE A 12 5.389 9.468 -3.816 1.00 23.15 O ATOM 183 CB PHE A 12 5.506 11.617 -5.840 1.00 71.51 C ATOM 184 CG PHE A 12 4.692 12.867 -5.670 1.00 1.43 C ATOM 185 CD1 PHE A 12 5.254 14.004 -5.111 1.00 54.44 C ATOM 186 CD2 PHE A 12 3.365 12.906 -6.067 1.00 43.13 C ATOM 187 CE1 PHE A 12 4.508 15.157 -4.954 1.00 13.35 C ATOM 188 CE2 PHE A 12 2.615 14.056 -5.912 1.00 53.14 C ATOM 189 CZ PHE A 12 3.186 15.183 -5.354 1.00 21.33 C ATOM 0 H PHE A 12 8.130 11.276 -6.050 1.00 44.41 H new ATOM 0 HA PHE A 12 6.275 12.042 -3.878 1.00 54.21 H new ATOM 0 HB2 PHE A 12 6.037 11.665 -6.791 1.00 71.51 H new ATOM 0 HB3 PHE A 12 4.834 10.760 -5.893 1.00 71.51 H new ATOM 0 HD1 PHE A 12 6.286 13.989 -4.795 1.00 54.44 H new ATOM 0 HD2 PHE A 12 2.912 12.028 -6.502 1.00 43.13 H new ATOM 0 HE1 PHE A 12 4.958 16.037 -4.519 1.00 13.35 H new ATOM 0 HE2 PHE A 12 1.582 14.074 -6.227 1.00 53.14 H new ATOM 0 HZ PHE A 12 2.601 16.082 -5.231 1.00 21.33 H new ATOM 199 N GLY A 13 7.574 9.244 -4.303 1.00 61.20 N ATOM 200 CA GLY A 13 7.617 7.858 -3.874 1.00 1.12 C ATOM 201 C GLY A 13 6.983 7.653 -2.512 1.00 40.03 C ATOM 202 O GLY A 13 6.519 6.558 -2.193 1.00 43.03 O ATOM 0 H GLY A 13 8.460 9.614 -4.647 1.00 61.20 H new ATOM 0 HA2 GLY A 13 7.103 7.238 -4.608 1.00 1.12 H new ATOM 0 HA3 GLY A 13 8.654 7.522 -3.843 1.00 1.12 H new ATOM 206 N LYS A 14 6.963 8.709 -1.705 1.00 65.55 N ATOM 207 CA LYS A 14 6.382 8.641 -0.370 1.00 23.40 C ATOM 208 C LYS A 14 5.284 9.686 -0.201 1.00 25.05 C ATOM 209 O LYS A 14 5.532 10.786 0.292 1.00 25.53 O ATOM 210 CB LYS A 14 7.466 8.847 0.691 1.00 34.31 C ATOM 211 CG LYS A 14 8.439 9.964 0.358 1.00 51.14 C ATOM 212 CD LYS A 14 9.416 10.211 1.495 1.00 32.31 C ATOM 213 CE LYS A 14 10.381 9.048 1.663 1.00 64.44 C ATOM 214 NZ LYS A 14 11.549 9.414 2.512 1.00 35.50 N ATOM 0 H LYS A 14 7.343 9.623 -1.953 1.00 65.55 H new ATOM 0 HA LYS A 14 5.941 7.653 -0.242 1.00 23.40 H new ATOM 0 HB2 LYS A 14 6.990 9.064 1.647 1.00 34.31 H new ATOM 0 HB3 LYS A 14 8.022 7.918 0.816 1.00 34.31 H new ATOM 0 HG2 LYS A 14 8.990 9.710 -0.547 1.00 51.14 H new ATOM 0 HG3 LYS A 14 7.885 10.879 0.148 1.00 51.14 H new ATOM 0 HD2 LYS A 14 9.977 11.126 1.302 1.00 32.31 H new ATOM 0 HD3 LYS A 14 8.865 10.365 2.423 1.00 32.31 H new ATOM 0 HE2 LYS A 14 9.857 8.203 2.111 1.00 64.44 H new ATOM 0 HE3 LYS A 14 10.732 8.723 0.684 1.00 64.44 H new ATOM 0 HZ1 LYS A 14 12.183 8.595 2.602 1.00 35.50 H new ATOM 0 HZ2 LYS A 14 12.064 10.203 2.072 1.00 35.50 H new ATOM 0 HZ3 LYS A 14 11.217 9.700 3.455 1.00 35.50 H new ATOM 228 N ASN A 15 4.070 9.334 -0.611 1.00 43.31 N ATOM 229 CA ASN A 15 2.934 10.243 -0.503 1.00 63.55 C ATOM 230 C ASN A 15 2.844 10.837 0.899 1.00 42.45 C ATOM 231 O ASN A 15 2.319 11.935 1.087 1.00 23.01 O ATOM 232 CB ASN A 15 1.635 9.510 -0.843 1.00 72.41 C ATOM 233 CG ASN A 15 0.676 10.372 -1.642 1.00 25.23 C ATOM 234 OD1 ASN A 15 0.699 10.368 -2.873 1.00 1.14 O ATOM 235 ND2 ASN A 15 -0.172 11.117 -0.943 1.00 21.24 N ATOM 0 H ASN A 15 3.847 8.427 -1.021 1.00 43.31 H new ATOM 0 HA ASN A 15 3.082 11.056 -1.214 1.00 63.55 H new ATOM 0 HB2 ASN A 15 1.868 8.609 -1.410 1.00 72.41 H new ATOM 0 HB3 ASN A 15 1.150 9.190 0.079 1.00 72.41 H new ATOM 0 HD21 ASN A 15 -0.840 11.718 -1.425 1.00 21.24 H new ATOM 0 HD22 ASN A 15 -0.155 11.088 0.076 1.00 21.24 H new ATOM 242 N LYS A 16 3.361 10.106 1.880 1.00 74.50 N ATOM 243 CA LYS A 16 3.341 10.560 3.265 1.00 22.24 C ATOM 244 C LYS A 16 3.828 12.001 3.372 1.00 4.32 C ATOM 245 O LYS A 16 3.356 12.766 4.213 1.00 35.43 O ATOM 246 CB LYS A 16 4.213 9.650 4.134 1.00 13.02 C ATOM 247 CG LYS A 16 3.793 8.191 4.099 1.00 35.21 C ATOM 248 CD LYS A 16 4.312 7.432 5.308 1.00 21.35 C ATOM 249 CE LYS A 16 5.540 6.603 4.961 1.00 14.35 C ATOM 250 NZ LYS A 16 5.808 5.554 5.984 1.00 52.14 N ATOM 0 H LYS A 16 3.800 9.196 1.741 1.00 74.50 H new ATOM 0 HA LYS A 16 2.312 10.515 3.621 1.00 22.24 H new ATOM 0 HB2 LYS A 16 5.249 9.729 3.803 1.00 13.02 H new ATOM 0 HB3 LYS A 16 4.179 10.004 5.164 1.00 13.02 H new ATOM 0 HG2 LYS A 16 2.705 8.125 4.066 1.00 35.21 H new ATOM 0 HG3 LYS A 16 4.168 7.725 3.188 1.00 35.21 H new ATOM 0 HD2 LYS A 16 4.560 8.136 6.102 1.00 21.35 H new ATOM 0 HD3 LYS A 16 3.528 6.780 5.693 1.00 21.35 H new ATOM 0 HE2 LYS A 16 5.398 6.133 3.988 1.00 14.35 H new ATOM 0 HE3 LYS A 16 6.408 7.257 4.876 1.00 14.35 H new ATOM 0 HZ1 LYS A 16 6.652 5.011 5.712 1.00 52.14 H new ATOM 0 HZ2 LYS A 16 5.969 6.003 6.908 1.00 52.14 H new ATOM 0 HZ3 LYS A 16 4.991 4.914 6.048 1.00 52.14 H new ATOM 264 N SER A 17 4.775 12.366 2.514 1.00 42.44 N ATOM 265 CA SER A 17 5.328 13.716 2.513 1.00 32.24 C ATOM 266 C SER A 17 4.215 14.759 2.482 1.00 34.32 C ATOM 267 O SER A 17 4.098 15.586 3.387 1.00 63.42 O ATOM 268 CB SER A 17 6.257 13.909 1.313 1.00 12.03 C ATOM 269 OG SER A 17 7.134 12.806 1.164 1.00 34.23 O ATOM 0 H SER A 17 5.176 11.746 1.810 1.00 42.44 H new ATOM 0 HA SER A 17 5.900 13.848 3.431 1.00 32.24 H new ATOM 0 HB2 SER A 17 5.664 14.031 0.406 1.00 12.03 H new ATOM 0 HB3 SER A 17 6.836 14.823 1.441 1.00 12.03 H new ATOM 0 HG SER A 17 6.659 12.066 0.732 1.00 34.23 H new ATOM 275 N ARG A 18 3.399 14.713 1.434 1.00 35.43 N ATOM 276 CA ARG A 18 2.295 15.653 1.283 1.00 1.54 C ATOM 277 C ARG A 18 1.198 15.374 2.307 1.00 63.33 C ATOM 278 O ARG A 18 0.571 16.297 2.827 1.00 25.31 O ATOM 279 CB ARG A 18 1.719 15.574 -0.132 1.00 4.43 C ATOM 280 CG ARG A 18 1.649 16.919 -0.836 1.00 54.24 C ATOM 281 CD ARG A 18 1.379 16.755 -2.324 1.00 43.11 C ATOM 282 NE ARG A 18 -0.034 16.930 -2.647 1.00 33.51 N ATOM 283 CZ ARG A 18 -0.668 18.094 -2.568 1.00 1.31 C ATOM 284 NH1 ARG A 18 -0.017 19.182 -2.179 1.00 62.11 N ATOM 285 NH2 ARG A 18 -1.956 18.173 -2.879 1.00 25.04 N ATOM 0 H ARG A 18 3.482 14.035 0.677 1.00 35.43 H new ATOM 0 HA ARG A 18 2.681 16.658 1.455 1.00 1.54 H new ATOM 0 HB2 ARG A 18 2.329 14.894 -0.726 1.00 4.43 H new ATOM 0 HB3 ARG A 18 0.718 15.146 -0.084 1.00 4.43 H new ATOM 0 HG2 ARG A 18 0.863 17.526 -0.387 1.00 54.24 H new ATOM 0 HG3 ARG A 18 2.587 17.456 -0.692 1.00 54.24 H new ATOM 0 HD2 ARG A 18 1.971 17.481 -2.882 1.00 43.11 H new ATOM 0 HD3 ARG A 18 1.704 15.765 -2.644 1.00 43.11 H new ATOM 0 HE ARG A 18 -0.564 16.113 -2.950 1.00 33.51 H new ATOM 0 HH11 ARG A 18 0.973 19.126 -1.940 1.00 62.11 H new ATOM 0 HH12 ARG A 18 -0.506 20.075 -2.119 1.00 62.11 H new ATOM 0 HH21 ARG A 18 -2.460 17.339 -3.179 1.00 25.04 H new ATOM 0 HH22 ARG A 18 -2.441 19.068 -2.818 1.00 25.04 H new TER 299 ARG A 18