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+ 175:sc= -0.554 (180deg=-0.617) 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+ -177:sc= 0 (180deg=-0.00571) USER MOD Single : A 15 ASN : amide:sc= -4.22! C(o=-4.2!,f=-2.1!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -150:sc= -0.277 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.160 1.229 -1.206 1.00 0.23 N ATOM 2 CA VAL A 1 2.359 0.456 -1.506 1.00 72.32 C ATOM 3 C VAL A 1 3.522 1.368 -1.878 1.00 64.43 C ATOM 4 O VAL A 1 3.326 2.437 -2.455 1.00 24.01 O ATOM 5 CB VAL A 1 2.112 -0.538 -2.657 1.00 34.35 C ATOM 6 CG1 VAL A 1 1.074 -1.575 -2.253 1.00 52.43 C ATOM 7 CG2 VAL A 1 1.679 0.200 -3.914 1.00 42.03 C ATOM 0 H1 VAL A 1 0.363 0.582 -1.039 1.00 0.23 H new ATOM 0 H2 VAL A 1 1.322 1.806 -0.356 1.00 0.23 H new ATOM 0 H3 VAL A 1 0.938 1.851 -2.009 1.00 0.23 H new ATOM 0 HA VAL A 1 2.612 -0.100 -0.603 1.00 72.32 H new ATOM 0 HB VAL A 1 3.046 -1.058 -2.872 1.00 34.35 H new ATOM 0 HG11 VAL A 1 0.912 -2.269 -3.078 1.00 52.43 H new ATOM 0 HG12 VAL A 1 1.429 -2.125 -1.381 1.00 52.43 H new ATOM 0 HG13 VAL A 1 0.136 -1.076 -2.010 1.00 52.43 H new ATOM 0 HG21 VAL A 1 1.509 -0.517 -4.717 1.00 42.03 H new ATOM 0 HG22 VAL A 1 0.758 0.747 -3.715 1.00 42.03 H new ATOM 0 HG23 VAL A 1 2.460 0.900 -4.212 1.00 42.03 H new ATOM 17 N ALA A 2 4.735 0.937 -1.545 1.00 34.03 N ATOM 18 CA ALA A 2 5.931 1.713 -1.846 1.00 51.41 C ATOM 19 C ALA A 2 6.882 0.930 -2.745 1.00 11.14 C ATOM 20 O ALA A 2 7.537 1.500 -3.617 1.00 70.14 O ATOM 21 CB ALA A 2 6.633 2.121 -0.560 1.00 2.55 C ATOM 0 H ALA A 2 4.914 0.054 -1.067 1.00 34.03 H new ATOM 0 HA ALA A 2 5.625 2.612 -2.381 1.00 51.41 H new ATOM 0 HB1 ALA A 2 7.525 2.700 -0.800 1.00 2.55 H new ATOM 0 HB2 ALA A 2 5.959 2.727 0.046 1.00 2.55 H new ATOM 0 HB3 ALA A 2 6.919 1.229 -0.003 1.00 2.55 H new ATOM 27 N ARG A 3 6.953 -0.379 -2.525 1.00 0.32 N ATOM 28 CA ARG A 3 7.826 -1.240 -3.314 1.00 12.42 C ATOM 29 C ARG A 3 7.559 -1.064 -4.806 1.00 14.22 C ATOM 30 O ARG A 3 8.445 -1.267 -5.634 1.00 23.41 O ATOM 31 CB ARG A 3 7.626 -2.704 -2.918 1.00 45.22 C ATOM 32 CG ARG A 3 7.889 -2.978 -1.446 1.00 70.24 C ATOM 33 CD ARG A 3 6.916 -4.006 -0.889 1.00 44.03 C ATOM 34 NE ARG A 3 6.989 -4.095 0.567 1.00 71.24 N ATOM 35 CZ ARG A 3 6.128 -4.788 1.304 1.00 3.22 C ATOM 36 NH1 ARG A 3 5.135 -5.449 0.725 1.00 4.41 N ATOM 37 NH2 ARG A 3 6.260 -4.821 2.624 1.00 3.12 N ATOM 0 H ARG A 3 6.417 -0.866 -1.807 1.00 0.32 H new ATOM 0 HA ARG A 3 8.858 -0.953 -3.111 1.00 12.42 H new ATOM 0 HB2 ARG A 3 6.605 -3.000 -3.157 1.00 45.22 H new ATOM 0 HB3 ARG A 3 8.288 -3.328 -3.519 1.00 45.22 H new ATOM 0 HG2 ARG A 3 8.911 -3.336 -1.318 1.00 70.24 H new ATOM 0 HG3 ARG A 3 7.803 -2.050 -0.881 1.00 70.24 H new ATOM 0 HD2 ARG A 3 5.901 -3.742 -1.186 1.00 44.03 H new ATOM 0 HD3 ARG A 3 7.132 -4.982 -1.323 1.00 44.03 H new ATOM 0 HE ARG A 3 7.742 -3.598 1.044 1.00 71.24 H new ATOM 0 HH11 ARG A 3 5.030 -5.426 -0.289 1.00 4.41 H new ATOM 0 HH12 ARG A 3 4.476 -5.980 1.294 1.00 4.41 H new ATOM 0 HH21 ARG A 3 7.023 -4.314 3.073 1.00 3.12 H new ATOM 0 HH22 ARG A 3 5.599 -5.353 3.190 1.00 3.12 H new ATOM 51 N GLY A 4 6.329 -0.684 -5.141 1.00 61.51 N ATOM 52 CA GLY A 4 5.967 -0.488 -6.533 1.00 32.44 C ATOM 53 C GLY A 4 5.573 0.944 -6.833 1.00 45.30 C ATOM 54 O GLY A 4 5.183 1.265 -7.955 1.00 52.34 O ATOM 0 H GLY A 4 5.578 -0.509 -4.474 1.00 61.51 H new ATOM 0 HA2 GLY A 4 6.807 -0.771 -7.167 1.00 32.44 H new ATOM 0 HA3 GLY A 4 5.139 -1.150 -6.787 1.00 32.44 H new ATOM 58 N TRP A 5 5.675 1.807 -5.828 1.00 70.23 N ATOM 59 CA TRP A 5 5.325 3.213 -5.990 1.00 52.43 C ATOM 60 C TRP A 5 6.526 4.109 -5.708 1.00 51.33 C ATOM 61 O TRP A 5 6.995 4.829 -6.588 1.00 42.44 O ATOM 62 CB TRP A 5 4.168 3.583 -5.060 1.00 70.44 C ATOM 63 CG TRP A 5 3.242 4.607 -5.642 1.00 52.24 C ATOM 64 CD1 TRP A 5 2.093 4.370 -6.341 1.00 53.33 C ATOM 65 CD2 TRP A 5 3.388 6.030 -5.577 1.00 60.12 C ATOM 66 NE1 TRP A 5 1.516 5.560 -6.715 1.00 13.24 N ATOM 67 CE2 TRP A 5 2.290 6.593 -6.257 1.00 44.12 C ATOM 68 CE3 TRP A 5 4.338 6.883 -5.009 1.00 31.11 C ATOM 69 CZ2 TRP A 5 2.120 7.969 -6.384 1.00 0.22 C ATOM 70 CZ3 TRP A 5 4.167 8.248 -5.136 1.00 5.43 C ATOM 71 CH2 TRP A 5 3.065 8.781 -5.818 1.00 23.22 C ATOM 0 H TRP A 5 5.997 1.557 -4.893 1.00 70.23 H new ATOM 0 HA TRP A 5 5.015 3.367 -7.023 1.00 52.43 H new ATOM 0 HB2 TRP A 5 3.600 2.683 -4.823 1.00 70.44 H new ATOM 0 HB3 TRP A 5 4.573 3.961 -4.121 1.00 70.44 H new ATOM 0 HD1 TRP A 5 1.696 3.391 -6.567 1.00 53.33 H new ATOM 0 HE1 TRP A 5 0.651 5.658 -7.247 1.00 13.24 H new ATOM 0 HE3 TRP A 5 5.190 6.482 -4.480 1.00 31.11 H new ATOM 0 HZ2 TRP A 5 1.272 8.381 -6.911 1.00 0.22 H new ATOM 0 HZ3 TRP A 5 4.896 8.916 -4.702 1.00 5.43 H new ATOM 0 HH2 TRP A 5 2.959 9.853 -5.898 1.00 23.22 H new ATOM 82 N GLY A 6 7.020 4.060 -4.475 1.00 35.53 N ATOM 83 CA GLY A 6 8.162 4.872 -4.100 1.00 22.24 C ATOM 84 C GLY A 6 9.330 4.704 -5.051 1.00 23.42 C ATOM 85 O GLY A 6 10.071 5.653 -5.309 1.00 30.52 O ATOM 0 H GLY A 6 6.649 3.472 -3.729 1.00 35.53 H new ATOM 0 HA2 GLY A 6 7.866 5.921 -4.075 1.00 22.24 H new ATOM 0 HA3 GLY A 6 8.478 4.606 -3.091 1.00 22.24 H new ATOM 89 N ARG A 7 9.497 3.493 -5.572 1.00 60.43 N ATOM 90 CA ARG A 7 10.585 3.203 -6.498 1.00 25.40 C ATOM 91 C ARG A 7 10.495 4.088 -7.738 1.00 23.14 C ATOM 92 O ARG A 7 11.485 4.687 -8.160 1.00 32.42 O ATOM 93 CB ARG A 7 10.556 1.729 -6.907 1.00 63.14 C ATOM 94 CG ARG A 7 11.881 1.222 -7.454 1.00 10.22 C ATOM 95 CD ARG A 7 11.701 -0.062 -8.248 1.00 24.34 C ATOM 96 NE ARG A 7 11.611 -1.234 -7.380 1.00 41.31 N ATOM 97 CZ ARG A 7 11.660 -2.484 -7.826 1.00 41.02 C ATOM 98 NH1 ARG A 7 11.798 -2.724 -9.123 1.00 4.12 N ATOM 99 NH2 ARG A 7 11.571 -3.498 -6.974 1.00 43.53 N ATOM 0 H ARG A 7 8.893 2.697 -5.369 1.00 60.43 H new ATOM 0 HA ARG A 7 11.526 3.414 -5.990 1.00 25.40 H new ATOM 0 HB2 ARG A 7 10.275 1.127 -6.043 1.00 63.14 H new ATOM 0 HB3 ARG A 7 9.782 1.585 -7.661 1.00 63.14 H new ATOM 0 HG2 ARG A 7 12.329 1.985 -8.091 1.00 10.22 H new ATOM 0 HG3 ARG A 7 12.573 1.048 -6.630 1.00 10.22 H new ATOM 0 HD2 ARG A 7 10.798 0.010 -8.854 1.00 24.34 H new ATOM 0 HD3 ARG A 7 12.538 -0.183 -8.936 1.00 24.34 H new ATOM 0 HE ARG A 7 11.505 -1.084 -6.377 1.00 41.31 H new ATOM 0 HH11 ARG A 7 11.867 -1.948 -9.781 1.00 4.12 H new ATOM 0 HH12 ARG A 7 11.835 -3.685 -9.463 1.00 4.12 H new ATOM 0 HH21 ARG A 7 11.465 -3.318 -5.976 1.00 43.53 H new ATOM 0 HH22 ARG A 7 11.609 -4.458 -7.318 1.00 43.53 H new ATOM 113 N LYS A 8 9.302 4.166 -8.317 1.00 62.31 N ATOM 114 CA LYS A 8 9.081 4.978 -9.508 1.00 31.32 C ATOM 115 C LYS A 8 8.989 6.457 -9.148 1.00 53.11 C ATOM 116 O LYS A 8 9.668 7.294 -9.744 1.00 53.03 O ATOM 117 CB LYS A 8 7.802 4.535 -10.222 1.00 32.23 C ATOM 118 CG LYS A 8 8.006 3.361 -11.163 1.00 61.52 C ATOM 119 CD LYS A 8 7.371 3.616 -12.520 1.00 11.34 C ATOM 120 CE LYS A 8 8.072 4.745 -13.260 1.00 24.23 C ATOM 121 NZ LYS A 8 8.578 4.306 -14.590 1.00 23.23 N ATOM 0 H LYS A 8 8.473 3.677 -7.981 1.00 62.31 H new ATOM 0 HA LYS A 8 9.930 4.837 -10.177 1.00 31.32 H new ATOM 0 HB2 LYS A 8 7.054 4.266 -9.476 1.00 32.23 H new ATOM 0 HB3 LYS A 8 7.401 5.377 -10.786 1.00 32.23 H new ATOM 0 HG2 LYS A 8 9.073 3.176 -11.289 1.00 61.52 H new ATOM 0 HG3 LYS A 8 7.576 2.462 -10.722 1.00 61.52 H new ATOM 0 HD2 LYS A 8 7.412 2.706 -13.119 1.00 11.34 H new ATOM 0 HD3 LYS A 8 6.318 3.864 -12.389 1.00 11.34 H new ATOM 0 HE2 LYS A 8 7.381 5.578 -13.391 1.00 24.23 H new ATOM 0 HE3 LYS A 8 8.903 5.113 -12.658 1.00 24.23 H new ATOM 0 HZ1 LYS A 8 9.049 5.104 -15.063 1.00 23.23 H new ATOM 0 HZ2 LYS A 8 9.257 3.528 -14.464 1.00 23.23 H new ATOM 0 HZ3 LYS A 8 7.782 3.979 -15.174 1.00 23.23 H new ATOM 135 N CYS A 9 8.147 6.772 -8.170 1.00 72.00 N ATOM 136 CA CYS A 9 7.967 8.151 -7.731 1.00 12.15 C ATOM 137 C CYS A 9 8.483 8.340 -6.308 1.00 1.12 C ATOM 138 O CYS A 9 7.715 8.444 -5.351 1.00 61.21 O ATOM 139 CB CYS A 9 6.491 8.544 -7.807 1.00 12.12 C ATOM 140 SG CYS A 9 6.037 9.416 -9.324 1.00 54.40 S ATOM 0 H CYS A 9 7.578 6.091 -7.666 1.00 72.00 H new ATOM 0 HA CYS A 9 8.542 8.796 -8.396 1.00 12.15 H new ATOM 0 HB2 CYS A 9 5.882 7.644 -7.721 1.00 12.12 H new ATOM 0 HB3 CYS A 9 6.250 9.175 -6.952 1.00 12.12 H new ATOM 0 HG CYS A 9 4.770 9.704 -9.296 1.00 54.40 H new ATOM 146 N PRO A 10 9.816 8.385 -6.163 1.00 32.43 N ATOM 147 CA PRO A 10 10.465 8.560 -4.860 1.00 72.11 C ATOM 148 C PRO A 10 10.258 9.960 -4.293 1.00 42.43 C ATOM 149 O PRO A 10 9.852 10.121 -3.142 1.00 1.54 O ATOM 150 CB PRO A 10 11.945 8.320 -5.166 1.00 43.03 C ATOM 151 CG PRO A 10 12.092 8.654 -6.611 1.00 22.42 C ATOM 152 CD PRO A 10 10.792 8.268 -7.259 1.00 74.43 C ATOM 0 HA PRO A 10 10.057 7.886 -4.107 1.00 72.11 H new ATOM 0 HB2 PRO A 10 12.584 8.949 -4.547 1.00 43.03 H new ATOM 0 HB3 PRO A 10 12.228 7.286 -4.968 1.00 43.03 H new ATOM 0 HG2 PRO A 10 12.296 9.716 -6.747 1.00 22.42 H new ATOM 0 HG3 PRO A 10 12.926 8.110 -7.055 1.00 22.42 H new ATOM 0 HD2 PRO A 10 10.545 8.930 -8.089 1.00 74.43 H new ATOM 0 HD3 PRO A 10 10.828 7.255 -7.659 1.00 74.43 H new ATOM 160 N LEU A 11 10.539 10.971 -5.109 1.00 24.24 N ATOM 161 CA LEU A 11 10.384 12.359 -4.688 1.00 54.13 C ATOM 162 C LEU A 11 8.928 12.666 -4.353 1.00 12.35 C ATOM 163 O LEU A 11 8.629 13.657 -3.686 1.00 4.33 O ATOM 164 CB LEU A 11 10.876 13.303 -5.787 1.00 11.35 C ATOM 165 CG LEU A 11 9.863 13.649 -6.878 1.00 73.24 C ATOM 166 CD1 LEU A 11 9.070 14.890 -6.498 1.00 31.53 C ATOM 167 CD2 LEU A 11 10.565 13.851 -8.213 1.00 42.21 C ATOM 0 H LEU A 11 10.875 10.855 -6.065 1.00 24.24 H new ATOM 0 HA LEU A 11 10.984 12.511 -3.791 1.00 54.13 H new ATOM 0 HB2 LEU A 11 11.208 14.230 -5.320 1.00 11.35 H new ATOM 0 HB3 LEU A 11 11.750 12.854 -6.260 1.00 11.35 H new ATOM 0 HG LEU A 11 9.168 12.816 -6.978 1.00 73.24 H new ATOM 0 HD11 LEU A 11 8.354 15.120 -7.287 1.00 31.53 H new ATOM 0 HD12 LEU A 11 8.536 14.709 -5.565 1.00 31.53 H new ATOM 0 HD13 LEU A 11 9.751 15.731 -6.369 1.00 31.53 H new ATOM 0 HD21 LEU A 11 9.828 14.097 -8.978 1.00 42.21 H new ATOM 0 HD22 LEU A 11 11.284 14.666 -8.126 1.00 42.21 H new ATOM 0 HD23 LEU A 11 11.086 12.935 -8.492 1.00 42.21 H new ATOM 179 N PHE A 12 8.025 11.809 -4.817 1.00 61.21 N ATOM 180 CA PHE A 12 6.600 11.988 -4.565 1.00 60.32 C ATOM 181 C PHE A 12 6.062 10.874 -3.672 1.00 34.02 C ATOM 182 O PHE A 12 4.864 10.806 -3.399 1.00 71.15 O ATOM 183 CB PHE A 12 5.827 12.017 -5.885 1.00 72.22 C ATOM 184 CG PHE A 12 5.163 13.335 -6.162 1.00 15.21 C ATOM 185 CD1 PHE A 12 4.519 14.028 -5.149 1.00 3.00 C ATOM 186 CD2 PHE A 12 5.181 13.881 -7.435 1.00 52.42 C ATOM 187 CE1 PHE A 12 3.907 15.242 -5.400 1.00 64.31 C ATOM 188 CE2 PHE A 12 4.571 15.095 -7.692 1.00 61.31 C ATOM 189 CZ PHE A 12 3.932 15.775 -6.674 1.00 5.13 C ATOM 0 H PHE A 12 8.255 10.983 -5.370 1.00 61.21 H new ATOM 0 HA PHE A 12 6.464 12.940 -4.051 1.00 60.32 H new ATOM 0 HB2 PHE A 12 6.510 11.785 -6.702 1.00 72.22 H new ATOM 0 HB3 PHE A 12 5.069 11.234 -5.870 1.00 72.22 H new ATOM 0 HD1 PHE A 12 4.495 13.615 -4.152 1.00 3.00 H new ATOM 0 HD2 PHE A 12 5.677 13.353 -8.236 1.00 52.42 H new ATOM 0 HE1 PHE A 12 3.410 15.773 -4.601 1.00 64.31 H new ATOM 0 HE2 PHE A 12 4.594 15.511 -8.688 1.00 61.31 H new ATOM 0 HZ PHE A 12 3.453 16.722 -6.874 1.00 5.13 H new ATOM 199 N GLY A 13 6.957 10.001 -3.219 1.00 1.50 N ATOM 200 CA GLY A 13 6.554 8.902 -2.362 1.00 72.10 C ATOM 201 C GLY A 13 5.804 9.371 -1.131 1.00 3.12 C ATOM 202 O GLY A 13 6.382 9.490 -0.050 1.00 43.03 O ATOM 0 H GLY A 13 7.954 10.036 -3.431 1.00 1.50 H new ATOM 0 HA2 GLY A 13 5.924 8.216 -2.928 1.00 72.10 H new ATOM 0 HA3 GLY A 13 7.437 8.343 -2.054 1.00 72.10 H new ATOM 206 N LYS A 14 4.513 9.640 -1.293 1.00 4.41 N ATOM 207 CA LYS A 14 3.682 10.100 -0.187 1.00 4.05 C ATOM 208 C LYS A 14 3.991 9.319 1.087 1.00 44.31 C ATOM 209 O LYS A 14 3.948 9.867 2.188 1.00 74.13 O ATOM 210 CB LYS A 14 2.200 9.954 -0.540 1.00 5.22 C ATOM 211 CG LYS A 14 1.479 11.282 -0.698 1.00 24.40 C ATOM 212 CD LYS A 14 0.004 11.159 -0.357 1.00 31.24 C ATOM 213 CE LYS A 14 -0.779 10.516 -1.491 1.00 71.12 C ATOM 214 NZ LYS A 14 -1.039 11.476 -2.599 1.00 51.04 N ATOM 0 H LYS A 14 4.019 9.547 -2.181 1.00 4.41 H new ATOM 0 HA LYS A 14 3.905 11.152 -0.011 1.00 4.05 H new ATOM 0 HB2 LYS A 14 2.110 9.389 -1.468 1.00 5.22 H new ATOM 0 HB3 LYS A 14 1.705 9.372 0.238 1.00 5.22 H new ATOM 0 HG2 LYS A 14 1.942 12.028 -0.052 1.00 24.40 H new ATOM 0 HG3 LYS A 14 1.588 11.637 -1.723 1.00 24.40 H new ATOM 0 HD2 LYS A 14 -0.113 10.565 0.549 1.00 31.24 H new ATOM 0 HD3 LYS A 14 -0.405 12.147 -0.145 1.00 31.24 H new ATOM 0 HE2 LYS A 14 -0.225 9.660 -1.875 1.00 71.12 H new ATOM 0 HE3 LYS A 14 -1.727 10.137 -1.109 1.00 71.12 H new ATOM 0 HZ1 LYS A 14 -1.618 11.015 -3.329 1.00 51.04 H new ATOM 0 HZ2 LYS A 14 -1.545 12.305 -2.228 1.00 51.04 H new ATOM 0 HZ3 LYS A 14 -0.135 11.780 -3.015 1.00 51.04 H new ATOM 228 N ASN A 15 4.305 8.038 0.928 1.00 23.44 N ATOM 229 CA ASN A 15 4.623 7.182 2.066 1.00 12.11 C ATOM 230 C ASN A 15 5.537 7.904 3.051 1.00 3.01 C ATOM 231 O ASN A 15 5.402 7.754 4.266 1.00 51.44 O ATOM 232 CB ASN A 15 5.288 5.889 1.589 1.00 51.52 C ATOM 233 CG ASN A 15 4.578 4.651 2.100 1.00 31.14 C ATOM 234 OD1 ASN A 15 4.114 4.614 3.240 1.00 12.21 O ATOM 235 ND2 ASN A 15 4.491 3.629 1.258 1.00 74.55 N ATOM 0 H ASN A 15 4.346 7.569 0.023 1.00 23.44 H new ATOM 0 HA ASN A 15 3.691 6.936 2.575 1.00 12.11 H new ATOM 0 HB2 ASN A 15 5.303 5.872 0.499 1.00 51.52 H new ATOM 0 HB3 ASN A 15 6.326 5.873 1.922 1.00 51.52 H new ATOM 0 HD21 ASN A 15 4.025 2.769 1.547 1.00 74.55 H new ATOM 0 HD22 ASN A 15 4.890 3.704 0.322 1.00 74.55 H new ATOM 242 N LYS A 16 6.469 8.688 2.519 1.00 13.33 N ATOM 243 CA LYS A 16 7.405 9.436 3.350 1.00 44.02 C ATOM 244 C LYS A 16 7.230 10.938 3.151 1.00 50.15 C ATOM 245 O LYS A 16 7.321 11.715 4.101 1.00 23.31 O ATOM 246 CB LYS A 16 8.845 9.032 3.022 1.00 75.12 C ATOM 247 CG LYS A 16 9.836 9.366 4.123 1.00 30.51 C ATOM 248 CD LYS A 16 11.152 8.631 3.930 1.00 41.22 C ATOM 249 CE LYS A 16 11.161 7.301 4.666 1.00 24.44 C ATOM 250 NZ LYS A 16 12.250 7.235 5.680 1.00 1.54 N ATOM 0 H LYS A 16 6.596 8.822 1.516 1.00 13.33 H new ATOM 0 HA LYS A 16 7.195 9.199 4.393 1.00 44.02 H new ATOM 0 HB2 LYS A 16 8.878 7.960 2.828 1.00 75.12 H new ATOM 0 HB3 LYS A 16 9.153 9.531 2.103 1.00 75.12 H new ATOM 0 HG2 LYS A 16 10.017 10.441 4.137 1.00 30.51 H new ATOM 0 HG3 LYS A 16 9.409 9.102 5.091 1.00 30.51 H new ATOM 0 HD2 LYS A 16 11.322 8.461 2.867 1.00 41.22 H new ATOM 0 HD3 LYS A 16 11.973 9.252 4.289 1.00 41.22 H new ATOM 0 HE2 LYS A 16 10.199 7.151 5.156 1.00 24.44 H new ATOM 0 HE3 LYS A 16 11.283 6.490 3.948 1.00 24.44 H new ATOM 0 HZ1 LYS A 16 12.222 6.313 6.160 1.00 1.54 H new ATOM 0 HZ2 LYS A 16 13.170 7.353 5.210 1.00 1.54 H new ATOM 0 HZ3 LYS A 16 12.119 7.993 6.380 1.00 1.54 H new ATOM 264 N SER A 17 6.976 11.340 1.909 1.00 4.22 N ATOM 265 CA SER A 17 6.790 12.750 1.585 1.00 23.23 C ATOM 266 C SER A 17 5.755 13.387 2.507 1.00 3.05 C ATOM 267 O SER A 17 6.084 14.242 3.330 1.00 13.11 O ATOM 268 CB SER A 17 6.356 12.907 0.127 1.00 70.32 C ATOM 269 OG SER A 17 7.067 12.016 -0.716 1.00 11.33 O ATOM 0 H SER A 17 6.894 10.710 1.111 1.00 4.22 H new ATOM 0 HA SER A 17 7.743 13.259 1.730 1.00 23.23 H new ATOM 0 HB2 SER A 17 5.286 12.718 0.041 1.00 70.32 H new ATOM 0 HB3 SER A 17 6.526 13.934 -0.198 1.00 70.32 H new ATOM 0 HG SER A 17 7.158 12.412 -1.608 1.00 11.33 H new ATOM 275 N ARG A 18 4.504 12.964 2.363 1.00 13.14 N ATOM 276 CA ARG A 18 3.419 13.493 3.182 1.00 44.53 C ATOM 277 C ARG A 18 3.045 12.512 4.288 1.00 15.25 C ATOM 278 O ARG A 18 3.839 12.245 5.190 1.00 65.44 O ATOM 279 CB ARG A 18 2.196 13.792 2.314 1.00 75.54 C ATOM 280 CG ARG A 18 1.622 15.183 2.527 1.00 33.30 C ATOM 281 CD ARG A 18 0.762 15.617 1.350 1.00 4.41 C ATOM 282 NE ARG A 18 0.125 16.910 1.586 1.00 50.12 N ATOM 283 CZ ARG A 18 -0.898 17.085 2.415 1.00 22.22 C ATOM 284 NH1 ARG A 18 -1.396 16.055 3.085 1.00 71.42 N ATOM 285 NH2 ARG A 18 -1.424 18.292 2.577 1.00 50.25 N ATOM 0 H ARG A 18 4.216 12.257 1.687 1.00 13.14 H new ATOM 0 HA ARG A 18 3.763 14.419 3.643 1.00 44.53 H new ATOM 0 HB2 ARG A 18 2.469 13.678 1.265 1.00 75.54 H new ATOM 0 HB3 ARG A 18 1.423 13.053 2.524 1.00 75.54 H new ATOM 0 HG2 ARG A 18 1.025 15.196 3.439 1.00 33.30 H new ATOM 0 HG3 ARG A 18 2.435 15.896 2.668 1.00 33.30 H new ATOM 0 HD2 ARG A 18 1.378 15.675 0.453 1.00 4.41 H new ATOM 0 HD3 ARG A 18 -0.004 14.864 1.163 1.00 4.41 H new ATOM 0 HE ARG A 18 0.485 17.723 1.087 1.00 50.12 H new ATOM 0 HH11 ARG A 18 -0.994 15.126 2.964 1.00 71.42 H new ATOM 0 HH12 ARG A 18 -2.182 16.192 3.721 1.00 71.42 H new ATOM 0 HH21 ARG A 18 -1.043 19.087 2.065 1.00 50.25 H new ATOM 0 HH22 ARG A 18 -2.210 18.425 3.214 1.00 50.25 H new TER 299 ARG A 18