USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 141 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+ 134:sc= 0.00934 (180deg=-0.122) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0491 X(o=-0.049,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -99:sc= -0.0235 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.059 1.410 -0.002 1.00 3.21 N ATOM 2 CA VAL A 1 3.218 0.645 -0.447 1.00 33.10 C ATOM 3 C VAL A 1 4.310 1.563 -0.983 1.00 41.23 C ATOM 4 O VAL A 1 4.027 2.558 -1.650 1.00 12.34 O ATOM 5 CB VAL A 1 2.834 -0.370 -1.540 1.00 35.43 C ATOM 6 CG1 VAL A 1 2.400 0.349 -2.808 1.00 71.41 C ATOM 7 CG2 VAL A 1 3.993 -1.314 -1.822 1.00 3.54 C ATOM 0 H1 VAL A 1 1.191 0.968 -0.366 1.00 3.21 H new ATOM 0 H2 VAL A 1 2.031 1.424 1.038 1.00 3.21 H new ATOM 0 H3 VAL A 1 2.128 2.384 -0.360 1.00 3.21 H new ATOM 0 HA VAL A 1 3.595 0.107 0.423 1.00 33.10 H new ATOM 0 HB VAL A 1 1.992 -0.963 -1.181 1.00 35.43 H new ATOM 0 HG11 VAL A 1 2.133 -0.384 -3.569 1.00 71.41 H new ATOM 0 HG12 VAL A 1 1.537 0.979 -2.592 1.00 71.41 H new ATOM 0 HG13 VAL A 1 3.219 0.969 -3.173 1.00 71.41 H new ATOM 0 HG21 VAL A 1 3.704 -2.024 -2.597 1.00 3.54 H new ATOM 0 HG22 VAL A 1 4.856 -0.740 -2.160 1.00 3.54 H new ATOM 0 HG23 VAL A 1 4.251 -1.855 -0.912 1.00 3.54 H new ATOM 17 N ALA A 2 5.560 1.222 -0.688 1.00 61.33 N ATOM 18 CA ALA A 2 6.696 2.014 -1.143 1.00 50.00 C ATOM 19 C ALA A 2 7.629 1.184 -2.018 1.00 62.00 C ATOM 20 O ALA A 2 8.210 1.691 -2.978 1.00 75.01 O ATOM 21 CB ALA A 2 7.453 2.583 0.048 1.00 41.02 C ATOM 0 H ALA A 2 5.812 0.402 -0.136 1.00 61.33 H new ATOM 0 HA ALA A 2 6.315 2.839 -1.745 1.00 50.00 H new ATOM 0 HB1 ALA A 2 8.299 3.172 -0.306 1.00 41.02 H new ATOM 0 HB2 ALA A 2 6.787 3.218 0.632 1.00 41.02 H new ATOM 0 HB3 ALA A 2 7.816 1.766 0.672 1.00 41.02 H new ATOM 27 N ARG A 3 7.769 -0.094 -1.680 1.00 5.53 N ATOM 28 CA ARG A 3 8.634 -0.993 -2.434 1.00 21.11 C ATOM 29 C ARG A 3 8.266 -0.986 -3.915 1.00 24.12 C ATOM 30 O ARG A 3 9.106 -1.248 -4.775 1.00 3.33 O ATOM 31 CB ARG A 3 8.534 -2.415 -1.879 1.00 71.33 C ATOM 32 CG ARG A 3 7.133 -2.999 -1.950 1.00 75.43 C ATOM 33 CD ARG A 3 7.129 -4.481 -1.608 1.00 15.03 C ATOM 34 NE ARG A 3 5.815 -4.935 -1.158 1.00 63.34 N ATOM 35 CZ ARG A 3 4.768 -5.067 -1.965 1.00 32.33 C ATOM 36 NH1 ARG A 3 4.880 -4.781 -3.255 1.00 33.45 N ATOM 37 NH2 ARG A 3 3.605 -5.486 -1.481 1.00 65.51 N ATOM 0 H ARG A 3 7.295 -0.530 -0.889 1.00 5.53 H new ATOM 0 HA ARG A 3 9.661 -0.641 -2.331 1.00 21.11 H new ATOM 0 HB2 ARG A 3 9.216 -3.061 -2.432 1.00 71.33 H new ATOM 0 HB3 ARG A 3 8.866 -2.415 -0.841 1.00 71.33 H new ATOM 0 HG2 ARG A 3 6.479 -2.464 -1.261 1.00 75.43 H new ATOM 0 HG3 ARG A 3 6.728 -2.855 -2.951 1.00 75.43 H new ATOM 0 HD2 ARG A 3 7.431 -5.056 -2.483 1.00 15.03 H new ATOM 0 HD3 ARG A 3 7.866 -4.675 -0.829 1.00 15.03 H new ATOM 0 HE ARG A 3 5.695 -5.163 -0.171 1.00 63.34 H new ATOM 0 HH11 ARG A 3 5.772 -4.459 -3.630 1.00 33.45 H new ATOM 0 HH12 ARG A 3 4.074 -4.883 -3.872 1.00 33.45 H new ATOM 0 HH21 ARG A 3 3.515 -5.707 -0.489 1.00 65.51 H new ATOM 0 HH22 ARG A 3 2.801 -5.587 -2.101 1.00 65.51 H new ATOM 51 N GLY A 4 7.004 -0.685 -4.205 1.00 20.14 N ATOM 52 CA GLY A 4 6.547 -0.650 -5.582 1.00 21.44 C ATOM 53 C GLY A 4 6.022 0.713 -5.984 1.00 13.41 C ATOM 54 O GLY A 4 5.509 0.887 -7.090 1.00 21.24 O ATOM 0 H GLY A 4 6.290 -0.465 -3.511 1.00 20.14 H new ATOM 0 HA2 GLY A 4 7.369 -0.928 -6.242 1.00 21.44 H new ATOM 0 HA3 GLY A 4 5.762 -1.393 -5.720 1.00 21.44 H new ATOM 58 N TRP A 5 6.148 1.683 -5.085 1.00 34.42 N ATOM 59 CA TRP A 5 5.679 3.038 -5.352 1.00 25.03 C ATOM 60 C TRP A 5 6.829 4.036 -5.272 1.00 41.45 C ATOM 61 O TRP A 5 7.147 4.710 -6.252 1.00 24.24 O ATOM 62 CB TRP A 5 4.582 3.425 -4.359 1.00 50.23 C ATOM 63 CG TRP A 5 3.542 4.330 -4.947 1.00 75.33 C ATOM 64 CD1 TRP A 5 2.356 3.956 -5.512 1.00 53.25 C ATOM 65 CD2 TRP A 5 3.595 5.758 -5.030 1.00 3.04 C ATOM 66 NE1 TRP A 5 1.669 5.066 -5.941 1.00 51.52 N ATOM 67 CE2 TRP A 5 2.408 6.184 -5.656 1.00 14.22 C ATOM 68 CE3 TRP A 5 4.530 6.719 -4.634 1.00 32.54 C ATOM 69 CZ2 TRP A 5 2.133 7.528 -5.895 1.00 3.12 C ATOM 70 CZ3 TRP A 5 4.256 8.052 -4.872 1.00 22.12 C ATOM 71 CH2 TRP A 5 3.066 8.447 -5.497 1.00 10.03 C ATOM 0 H TRP A 5 6.571 1.556 -4.165 1.00 34.42 H new ATOM 0 HA TRP A 5 5.270 3.063 -6.362 1.00 25.03 H new ATOM 0 HB2 TRP A 5 4.099 2.520 -3.990 1.00 50.23 H new ATOM 0 HB3 TRP A 5 5.037 3.916 -3.499 1.00 50.23 H new ATOM 0 HD1 TRP A 5 2.009 2.938 -5.608 1.00 53.25 H new ATOM 0 HE1 TRP A 5 0.757 5.059 -6.398 1.00 51.52 H new ATOM 0 HE3 TRP A 5 5.450 6.425 -4.151 1.00 32.54 H new ATOM 0 HZ2 TRP A 5 1.216 7.834 -6.377 1.00 3.12 H new ATOM 0 HZ3 TRP A 5 4.972 8.803 -4.571 1.00 22.12 H new ATOM 0 HH2 TRP A 5 2.881 9.497 -5.668 1.00 10.03 H new ATOM 82 N GLY A 6 7.449 4.127 -4.100 1.00 24.32 N ATOM 83 CA GLY A 6 8.557 5.046 -3.916 1.00 22.25 C ATOM 84 C GLY A 6 9.694 4.785 -4.883 1.00 63.32 C ATOM 85 O GLY A 6 10.437 5.700 -5.240 1.00 71.51 O ATOM 0 H GLY A 6 7.204 3.581 -3.274 1.00 24.32 H new ATOM 0 HA2 GLY A 6 8.202 6.068 -4.045 1.00 22.25 H new ATOM 0 HA3 GLY A 6 8.927 4.964 -2.894 1.00 22.25 H new ATOM 89 N ARG A 7 9.832 3.533 -5.308 1.00 24.13 N ATOM 90 CA ARG A 7 10.889 3.154 -6.238 1.00 23.35 C ATOM 91 C ARG A 7 10.750 3.908 -7.556 1.00 52.53 C ATOM 92 O ARG A 7 11.744 4.251 -8.196 1.00 41.25 O ATOM 93 CB ARG A 7 10.855 1.646 -6.494 1.00 40.04 C ATOM 94 CG ARG A 7 9.469 1.115 -6.820 1.00 54.02 C ATOM 95 CD ARG A 7 9.530 -0.018 -7.833 1.00 53.40 C ATOM 96 NE ARG A 7 10.262 -1.172 -7.319 1.00 70.25 N ATOM 97 CZ ARG A 7 10.288 -2.354 -7.925 1.00 22.43 C ATOM 98 NH1 ARG A 7 9.627 -2.537 -9.059 1.00 53.11 N ATOM 99 NH2 ARG A 7 10.978 -3.357 -7.395 1.00 55.03 N ATOM 0 H ARG A 7 9.225 2.764 -5.023 1.00 24.13 H new ATOM 0 HA ARG A 7 11.846 3.418 -5.788 1.00 23.35 H new ATOM 0 HB2 ARG A 7 11.528 1.411 -7.318 1.00 40.04 H new ATOM 0 HB3 ARG A 7 11.236 1.128 -5.614 1.00 40.04 H new ATOM 0 HG2 ARG A 7 8.989 0.763 -5.907 1.00 54.02 H new ATOM 0 HG3 ARG A 7 8.852 1.923 -7.213 1.00 54.02 H new ATOM 0 HD2 ARG A 7 8.517 -0.320 -8.100 1.00 53.40 H new ATOM 0 HD3 ARG A 7 10.008 0.337 -8.746 1.00 53.40 H new ATOM 0 HE ARG A 7 10.781 -1.065 -6.448 1.00 70.25 H new ATOM 0 HH11 ARG A 7 9.096 -1.769 -9.469 1.00 53.11 H new ATOM 0 HH12 ARG A 7 9.649 -3.446 -9.521 1.00 53.11 H new ATOM 0 HH21 ARG A 7 11.488 -3.220 -6.522 1.00 55.03 H new ATOM 0 HH22 ARG A 7 10.998 -4.264 -7.860 1.00 55.03 H new ATOM 113 N LYS A 8 9.509 4.164 -7.957 1.00 41.04 N ATOM 114 CA LYS A 8 9.238 4.879 -9.199 1.00 73.40 C ATOM 115 C LYS A 8 9.091 6.375 -8.945 1.00 3.44 C ATOM 116 O LYS A 8 9.758 7.191 -9.583 1.00 1.15 O ATOM 117 CB LYS A 8 7.967 4.336 -9.857 1.00 20.33 C ATOM 118 CG LYS A 8 8.214 3.145 -10.767 1.00 44.32 C ATOM 119 CD LYS A 8 8.328 3.570 -12.222 1.00 22.03 C ATOM 120 CE LYS A 8 7.571 2.622 -13.140 1.00 4.52 C ATOM 121 NZ LYS A 8 7.541 3.117 -14.544 1.00 51.11 N ATOM 0 H LYS A 8 8.675 3.887 -7.440 1.00 41.04 H new ATOM 0 HA LYS A 8 10.083 4.724 -9.870 1.00 73.40 H new ATOM 0 HB2 LYS A 8 7.260 4.048 -9.079 1.00 20.33 H new ATOM 0 HB3 LYS A 8 7.498 5.133 -10.434 1.00 20.33 H new ATOM 0 HG2 LYS A 8 9.129 2.637 -10.463 1.00 44.32 H new ATOM 0 HG3 LYS A 8 7.400 2.428 -10.659 1.00 44.32 H new ATOM 0 HD2 LYS A 8 7.937 4.581 -12.339 1.00 22.03 H new ATOM 0 HD3 LYS A 8 9.378 3.599 -12.513 1.00 22.03 H new ATOM 0 HE2 LYS A 8 8.039 1.638 -13.112 1.00 4.52 H new ATOM 0 HE3 LYS A 8 6.551 2.501 -12.776 1.00 4.52 H new ATOM 0 HZ1 LYS A 8 7.016 2.444 -15.138 1.00 51.11 H new ATOM 0 HZ2 LYS A 8 7.072 4.045 -14.575 1.00 51.11 H new ATOM 0 HZ3 LYS A 8 8.514 3.209 -14.901 1.00 51.11 H new ATOM 135 N CYS A 9 8.217 6.729 -8.009 1.00 22.00 N ATOM 136 CA CYS A 9 7.984 8.128 -7.670 1.00 3.41 C ATOM 137 C CYS A 9 8.472 8.434 -6.257 1.00 71.04 C ATOM 138 O CYS A 9 7.688 8.550 -5.315 1.00 40.01 O ATOM 139 CB CYS A 9 6.497 8.464 -7.793 1.00 23.11 C ATOM 140 SG CYS A 9 6.028 9.160 -9.394 1.00 13.50 S ATOM 0 H CYS A 9 7.658 6.066 -7.472 1.00 22.00 H new ATOM 0 HA CYS A 9 8.547 8.744 -8.371 1.00 3.41 H new ATOM 0 HB2 CYS A 9 5.915 7.559 -7.618 1.00 23.11 H new ATOM 0 HB3 CYS A 9 6.229 9.172 -7.009 1.00 23.11 H new ATOM 0 HG CYS A 9 4.752 9.409 -9.402 1.00 13.50 H new ATOM 146 N PRO A 10 9.798 8.566 -6.104 1.00 51.05 N ATOM 147 CA PRO A 10 10.420 8.859 -4.810 1.00 22.51 C ATOM 148 C PRO A 10 10.125 10.276 -4.332 1.00 2.21 C ATOM 149 O PRO A 10 9.699 10.483 -3.195 1.00 21.01 O ATOM 150 CB PRO A 10 11.916 8.689 -5.089 1.00 33.43 C ATOM 151 CG PRO A 10 12.060 8.942 -6.550 1.00 32.33 C ATOM 152 CD PRO A 10 10.792 8.441 -7.184 1.00 33.42 C ATOM 0 HA PRO A 10 10.043 8.209 -4.020 1.00 22.51 H new ATOM 0 HB2 PRO A 10 12.510 9.392 -4.505 1.00 33.43 H new ATOM 0 HB3 PRO A 10 12.257 7.688 -4.825 1.00 33.43 H new ATOM 0 HG2 PRO A 10 12.203 10.004 -6.750 1.00 32.33 H new ATOM 0 HG3 PRO A 10 12.929 8.422 -6.952 1.00 32.33 H new ATOM 0 HD2 PRO A 10 10.516 9.036 -8.055 1.00 33.42 H new ATOM 0 HD3 PRO A 10 10.892 7.409 -7.521 1.00 33.42 H new ATOM 160 N LEU A 11 10.354 11.250 -5.206 1.00 72.23 N ATOM 161 CA LEU A 11 10.112 12.649 -4.874 1.00 13.45 C ATOM 162 C LEU A 11 8.642 12.883 -4.537 1.00 24.33 C ATOM 163 O LEU A 11 8.289 13.885 -3.916 1.00 13.33 O ATOM 164 CB LEU A 11 10.529 13.550 -6.037 1.00 43.31 C ATOM 165 CG LEU A 11 9.494 13.737 -7.147 1.00 12.15 C ATOM 166 CD1 LEU A 11 8.630 14.958 -6.870 1.00 72.23 C ATOM 167 CD2 LEU A 11 10.179 13.861 -8.500 1.00 15.22 C ATOM 0 H LEU A 11 10.707 11.096 -6.150 1.00 72.23 H new ATOM 0 HA LEU A 11 10.711 12.897 -3.998 1.00 13.45 H new ATOM 0 HB2 LEU A 11 10.784 14.531 -5.637 1.00 43.31 H new ATOM 0 HB3 LEU A 11 11.437 13.141 -6.480 1.00 43.31 H new ATOM 0 HG LEU A 11 8.849 12.858 -7.169 1.00 12.15 H new ATOM 0 HD11 LEU A 11 7.899 15.076 -7.670 1.00 72.23 H new ATOM 0 HD12 LEU A 11 8.111 14.828 -5.920 1.00 72.23 H new ATOM 0 HD13 LEU A 11 9.260 15.846 -6.821 1.00 72.23 H new ATOM 0 HD21 LEU A 11 9.427 13.993 -9.278 1.00 15.22 H new ATOM 0 HD22 LEU A 11 10.848 14.722 -8.492 1.00 15.22 H new ATOM 0 HD23 LEU A 11 10.754 12.957 -8.701 1.00 15.22 H new ATOM 179 N PHE A 12 7.791 11.949 -4.949 1.00 12.53 N ATOM 180 CA PHE A 12 6.359 12.053 -4.690 1.00 25.43 C ATOM 181 C PHE A 12 5.898 10.950 -3.741 1.00 75.05 C ATOM 182 O PHE A 12 4.709 10.823 -3.451 1.00 53.43 O ATOM 183 CB PHE A 12 5.575 11.975 -6.001 1.00 64.43 C ATOM 184 CG PHE A 12 4.835 13.238 -6.333 1.00 13.40 C ATOM 185 CD1 PHE A 12 3.611 13.190 -6.982 1.00 4.23 C ATOM 186 CD2 PHE A 12 5.362 14.475 -5.996 1.00 61.35 C ATOM 187 CE1 PHE A 12 2.927 14.351 -7.288 1.00 51.31 C ATOM 188 CE2 PHE A 12 4.682 15.639 -6.300 1.00 1.11 C ATOM 189 CZ PHE A 12 3.464 15.577 -6.948 1.00 13.44 C ATOM 0 H PHE A 12 8.067 11.112 -5.463 1.00 12.53 H new ATOM 0 HA PHE A 12 6.168 13.017 -4.219 1.00 25.43 H new ATOM 0 HB2 PHE A 12 6.264 11.743 -6.813 1.00 64.43 H new ATOM 0 HB3 PHE A 12 4.863 11.152 -5.941 1.00 64.43 H new ATOM 0 HD1 PHE A 12 3.187 12.234 -7.252 1.00 4.23 H new ATOM 0 HD2 PHE A 12 6.315 14.530 -5.490 1.00 61.35 H new ATOM 0 HE1 PHE A 12 1.973 14.300 -7.793 1.00 51.31 H new ATOM 0 HE2 PHE A 12 5.103 16.597 -6.031 1.00 1.11 H new ATOM 0 HZ PHE A 12 2.932 16.486 -7.188 1.00 13.44 H new ATOM 199 N GLY A 13 6.848 10.153 -3.262 1.00 51.10 N ATOM 200 CA GLY A 13 6.520 9.071 -2.353 1.00 34.05 C ATOM 201 C GLY A 13 5.787 9.554 -1.117 1.00 3.45 C ATOM 202 O GLY A 13 6.397 9.773 -0.070 1.00 22.14 O ATOM 0 H GLY A 13 7.839 10.238 -3.487 1.00 51.10 H new ATOM 0 HA2 GLY A 13 5.904 8.338 -2.873 1.00 34.05 H new ATOM 0 HA3 GLY A 13 7.436 8.562 -2.053 1.00 34.05 H new ATOM 206 N LYS A 14 4.475 9.724 -1.237 1.00 10.02 N ATOM 207 CA LYS A 14 3.657 10.185 -0.121 1.00 42.43 C ATOM 208 C LYS A 14 4.203 9.666 1.205 1.00 45.40 C ATOM 209 O LYS A 14 4.293 10.408 2.183 1.00 71.34 O ATOM 210 CB LYS A 14 2.208 9.729 -0.302 1.00 33.24 C ATOM 211 CG LYS A 14 1.286 10.821 -0.816 1.00 73.54 C ATOM 212 CD LYS A 14 -0.057 10.797 -0.106 1.00 53.01 C ATOM 213 CE LYS A 14 -0.868 9.568 -0.487 1.00 61.31 C ATOM 214 NZ LYS A 14 -1.554 9.740 -1.797 1.00 72.04 N ATOM 0 H LYS A 14 3.955 9.549 -2.097 1.00 10.02 H new ATOM 0 HA LYS A 14 3.689 11.274 -0.105 1.00 42.43 H new ATOM 0 HB2 LYS A 14 2.184 8.889 -0.996 1.00 33.24 H new ATOM 0 HB3 LYS A 14 1.829 9.365 0.653 1.00 33.24 H new ATOM 0 HG2 LYS A 14 1.757 11.793 -0.673 1.00 73.54 H new ATOM 0 HG3 LYS A 14 1.134 10.695 -1.888 1.00 73.54 H new ATOM 0 HD2 LYS A 14 0.100 10.810 0.973 1.00 53.01 H new ATOM 0 HD3 LYS A 14 -0.619 11.697 -0.357 1.00 53.01 H new ATOM 0 HE2 LYS A 14 -0.211 8.699 -0.532 1.00 61.31 H new ATOM 0 HE3 LYS A 14 -1.609 9.367 0.287 1.00 61.31 H new ATOM 0 HZ1 LYS A 14 -2.096 8.881 -2.021 1.00 72.04 H new ATOM 0 HZ2 LYS A 14 -2.200 10.553 -1.746 1.00 72.04 H new ATOM 0 HZ3 LYS A 14 -0.846 9.906 -2.540 1.00 72.04 H new ATOM 228 N ASN A 15 4.569 8.389 1.230 1.00 73.30 N ATOM 229 CA ASN A 15 5.107 7.771 2.436 1.00 4.35 C ATOM 230 C ASN A 15 5.998 8.749 3.197 1.00 42.13 C ATOM 231 O ASN A 15 5.882 8.895 4.414 1.00 63.32 O ATOM 232 CB ASN A 15 5.901 6.513 2.080 1.00 71.34 C ATOM 233 CG ASN A 15 5.424 5.292 2.843 1.00 14.42 C ATOM 234 OD1 ASN A 15 6.183 4.681 3.595 1.00 73.31 O ATOM 235 ND2 ASN A 15 4.160 4.933 2.653 1.00 74.43 N ATOM 0 H ASN A 15 4.503 7.762 0.428 1.00 73.30 H new ATOM 0 HA ASN A 15 4.270 7.495 3.077 1.00 4.35 H new ATOM 0 HB2 ASN A 15 5.817 6.325 1.010 1.00 71.34 H new ATOM 0 HB3 ASN A 15 6.957 6.681 2.292 1.00 71.34 H new ATOM 0 HD21 ASN A 15 3.782 4.121 3.140 1.00 74.43 H new ATOM 0 HD22 ASN A 15 3.567 5.470 2.020 1.00 74.43 H new ATOM 242 N LYS A 16 6.887 9.418 2.471 1.00 43.14 N ATOM 243 CA LYS A 16 7.798 10.384 3.074 1.00 15.13 C ATOM 244 C LYS A 16 7.493 11.797 2.587 1.00 13.00 C ATOM 245 O LYS A 16 7.387 12.729 3.384 1.00 44.42 O ATOM 246 CB LYS A 16 9.248 10.022 2.748 1.00 41.35 C ATOM 247 CG LYS A 16 10.268 10.852 3.508 1.00 21.00 C ATOM 248 CD LYS A 16 11.548 10.071 3.757 1.00 14.33 C ATOM 249 CE LYS A 16 11.587 9.501 5.167 1.00 71.12 C ATOM 250 NZ LYS A 16 11.863 8.038 5.166 1.00 61.45 N ATOM 0 H LYS A 16 6.996 9.309 1.463 1.00 43.14 H new ATOM 0 HA LYS A 16 7.657 10.353 4.154 1.00 15.13 H new ATOM 0 HB2 LYS A 16 9.410 8.968 2.973 1.00 41.35 H new ATOM 0 HB3 LYS A 16 9.414 10.149 1.678 1.00 41.35 H new ATOM 0 HG2 LYS A 16 10.496 11.756 2.943 1.00 21.00 H new ATOM 0 HG3 LYS A 16 9.843 11.170 4.460 1.00 21.00 H new ATOM 0 HD2 LYS A 16 11.627 9.260 3.033 1.00 14.33 H new ATOM 0 HD3 LYS A 16 12.409 10.722 3.602 1.00 14.33 H new ATOM 0 HE2 LYS A 16 12.355 10.015 5.745 1.00 71.12 H new ATOM 0 HE3 LYS A 16 10.635 9.691 5.662 1.00 71.12 H new ATOM 0 HZ1 LYS A 16 11.882 7.688 6.145 1.00 61.45 H new ATOM 0 HZ2 LYS A 16 11.117 7.544 4.636 1.00 61.45 H new ATOM 0 HZ3 LYS A 16 12.784 7.859 4.717 1.00 61.45 H new ATOM 264 N SER A 17 7.351 11.948 1.274 1.00 32.40 N ATOM 265 CA SER A 17 7.060 13.248 0.681 1.00 62.43 C ATOM 266 C SER A 17 5.861 13.900 1.362 1.00 71.31 C ATOM 267 O SER A 17 5.827 15.115 1.553 1.00 51.52 O ATOM 268 CB SER A 17 6.791 13.099 -0.818 1.00 43.10 C ATOM 269 OG SER A 17 7.699 12.187 -1.411 1.00 62.11 O ATOM 0 H SER A 17 7.433 11.186 0.601 1.00 32.40 H new ATOM 0 HA SER A 17 7.930 13.889 0.825 1.00 62.43 H new ATOM 0 HB2 SER A 17 5.769 12.753 -0.975 1.00 43.10 H new ATOM 0 HB3 SER A 17 6.877 14.071 -1.304 1.00 43.10 H new ATOM 0 HG SER A 17 8.422 12.683 -1.849 1.00 62.11 H new