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+ -174:sc= -0.744 (180deg=-0.761) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 140:sc= -0.235 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=-0.0067) USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= -0.0246 (180deg=-0.229) USER MOD Single : A 17 SER OG : rot -46:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.118 -0.590 -1.021 1.00 4.13 N ATOM 2 CA VAL A 1 4.816 0.690 -1.650 1.00 1.22 C ATOM 3 C VAL A 1 5.887 1.727 -1.329 1.00 63.43 C ATOM 4 O VAL A 1 5.856 2.845 -1.842 1.00 3.15 O ATOM 5 CB VAL A 1 3.445 1.228 -1.198 1.00 24.02 C ATOM 6 CG1 VAL A 1 2.334 0.281 -1.622 1.00 74.32 C ATOM 7 CG2 VAL A 1 3.428 1.443 0.308 1.00 22.11 C ATOM 0 H1 VAL A 1 4.430 -1.303 -1.337 1.00 4.13 H new ATOM 0 H2 VAL A 1 6.077 -0.891 -1.289 1.00 4.13 H new ATOM 0 H3 VAL A 1 5.063 -0.490 0.013 1.00 4.13 H new ATOM 0 HA VAL A 1 4.794 0.516 -2.726 1.00 1.22 H new ATOM 0 HB VAL A 1 3.274 2.190 -1.681 1.00 24.02 H new ATOM 0 HG11 VAL A 1 1.373 0.677 -1.294 1.00 74.32 H new ATOM 0 HG12 VAL A 1 2.335 0.182 -2.708 1.00 74.32 H new ATOM 0 HG13 VAL A 1 2.497 -0.697 -1.169 1.00 74.32 H new ATOM 0 HG21 VAL A 1 2.452 1.823 0.610 1.00 22.11 H new ATOM 0 HG22 VAL A 1 3.621 0.496 0.813 1.00 22.11 H new ATOM 0 HG23 VAL A 1 4.199 2.164 0.581 1.00 22.11 H new ATOM 17 N ALA A 2 6.835 1.346 -0.478 1.00 52.54 N ATOM 18 CA ALA A 2 7.918 2.242 -0.091 1.00 73.11 C ATOM 19 C ALA A 2 9.276 1.645 -0.443 1.00 21.23 C ATOM 20 O ALA A 2 10.201 2.363 -0.822 1.00 40.30 O ATOM 21 CB ALA A 2 7.843 2.548 1.398 1.00 72.25 C ATOM 0 H ALA A 2 6.875 0.424 -0.044 1.00 52.54 H new ATOM 0 HA ALA A 2 7.804 3.172 -0.648 1.00 73.11 H new ATOM 0 HB1 ALA A 2 8.658 3.218 1.673 1.00 72.25 H new ATOM 0 HB2 ALA A 2 6.889 3.025 1.624 1.00 72.25 H new ATOM 0 HB3 ALA A 2 7.929 1.621 1.965 1.00 72.25 H new ATOM 27 N ARG A 3 9.389 0.327 -0.313 1.00 64.04 N ATOM 28 CA ARG A 3 10.636 -0.366 -0.616 1.00 31.01 C ATOM 29 C ARG A 3 11.165 0.041 -1.988 1.00 71.41 C ATOM 30 O ARG A 3 12.372 0.037 -2.226 1.00 30.25 O ATOM 31 CB ARG A 3 10.427 -1.881 -0.566 1.00 42.32 C ATOM 32 CG ARG A 3 9.886 -2.378 0.764 1.00 1.44 C ATOM 33 CD ARG A 3 8.823 -3.447 0.569 1.00 32.00 C ATOM 34 NE ARG A 3 8.891 -4.481 1.598 1.00 62.32 N ATOM 35 CZ ARG A 3 8.019 -5.478 1.697 1.00 60.43 C ATOM 36 NH1 ARG A 3 7.018 -5.576 0.833 1.00 14.42 N ATOM 37 NH2 ARG A 3 8.148 -6.381 2.661 1.00 60.25 N ATOM 0 H ARG A 3 8.633 -0.282 -0.000 1.00 64.04 H new ATOM 0 HA ARG A 3 11.372 -0.083 0.136 1.00 31.01 H new ATOM 0 HB2 ARG A 3 9.738 -2.170 -1.360 1.00 42.32 H new ATOM 0 HB3 ARG A 3 11.376 -2.377 -0.771 1.00 42.32 H new ATOM 0 HG2 ARG A 3 10.703 -2.781 1.363 1.00 1.44 H new ATOM 0 HG3 ARG A 3 9.464 -1.542 1.322 1.00 1.44 H new ATOM 0 HD2 ARG A 3 7.836 -2.984 0.585 1.00 32.00 H new ATOM 0 HD3 ARG A 3 8.945 -3.904 -0.413 1.00 32.00 H new ATOM 0 HE ARG A 3 9.650 -4.435 2.278 1.00 62.32 H new ATOM 0 HH11 ARG A 3 6.916 -4.885 0.090 1.00 14.42 H new ATOM 0 HH12 ARG A 3 6.350 -6.343 0.911 1.00 14.42 H new ATOM 0 HH21 ARG A 3 8.917 -6.310 3.327 1.00 60.25 H new ATOM 0 HH22 ARG A 3 7.478 -7.146 2.736 1.00 60.25 H new ATOM 51 N GLY A 4 10.252 0.391 -2.889 1.00 74.40 N ATOM 52 CA GLY A 4 10.645 0.794 -4.226 1.00 44.13 C ATOM 53 C GLY A 4 10.389 2.265 -4.487 1.00 3.20 C ATOM 54 O GLY A 4 9.669 2.621 -5.420 1.00 22.30 O ATOM 0 H GLY A 4 9.247 0.402 -2.716 1.00 74.40 H new ATOM 0 HA2 GLY A 4 11.704 0.582 -4.369 1.00 44.13 H new ATOM 0 HA3 GLY A 4 10.099 0.198 -4.957 1.00 44.13 H new ATOM 58 N TRP A 5 10.978 3.122 -3.661 1.00 22.24 N ATOM 59 CA TRP A 5 10.808 4.563 -3.806 1.00 4.23 C ATOM 60 C TRP A 5 11.054 4.998 -5.246 1.00 60.02 C ATOM 61 O TRP A 5 10.114 5.275 -5.990 1.00 10.22 O ATOM 62 CB TRP A 5 11.759 5.307 -2.866 1.00 63.43 C ATOM 63 CG TRP A 5 11.781 6.788 -3.093 1.00 73.01 C ATOM 64 CD1 TRP A 5 12.885 7.581 -3.222 1.00 53.54 C ATOM 65 CD2 TRP A 5 10.646 7.653 -3.215 1.00 61.33 C ATOM 66 NE1 TRP A 5 12.505 8.887 -3.418 1.00 13.54 N ATOM 67 CE2 TRP A 5 11.137 8.957 -3.418 1.00 53.52 C ATOM 68 CE3 TRP A 5 9.264 7.452 -3.175 1.00 71.42 C ATOM 69 CZ2 TRP A 5 10.293 10.053 -3.579 1.00 13.12 C ATOM 70 CZ3 TRP A 5 8.428 8.540 -3.334 1.00 54.14 C ATOM 71 CH2 TRP A 5 8.944 9.827 -3.535 1.00 52.30 C ATOM 0 H TRP A 5 11.577 2.844 -2.884 1.00 22.24 H new ATOM 0 HA TRP A 5 9.780 4.811 -3.542 1.00 4.23 H new ATOM 0 HB2 TRP A 5 11.467 5.109 -1.835 1.00 63.43 H new ATOM 0 HB3 TRP A 5 12.767 4.912 -2.994 1.00 63.43 H new ATOM 0 HD1 TRP A 5 13.906 7.233 -3.177 1.00 53.54 H new ATOM 0 HE1 TRP A 5 13.139 9.676 -3.543 1.00 13.54 H new ATOM 0 HE3 TRP A 5 8.857 6.463 -3.022 1.00 71.42 H new ATOM 0 HZ2 TRP A 5 10.689 11.046 -3.733 1.00 13.12 H new ATOM 0 HZ3 TRP A 5 7.358 8.396 -3.303 1.00 54.14 H new ATOM 0 HH2 TRP A 5 8.264 10.657 -3.658 1.00 52.30 H new ATOM 82 N GLY A 6 12.325 5.055 -5.634 1.00 55.34 N ATOM 83 CA GLY A 6 12.670 5.457 -6.985 1.00 50.24 C ATOM 84 C GLY A 6 12.097 4.523 -8.033 1.00 14.34 C ATOM 85 O GLY A 6 11.997 4.882 -9.206 1.00 40.11 O ATOM 0 H GLY A 6 13.121 4.830 -5.037 1.00 55.34 H new ATOM 0 HA2 GLY A 6 12.304 6.468 -7.165 1.00 50.24 H new ATOM 0 HA3 GLY A 6 13.755 5.489 -7.085 1.00 50.24 H new ATOM 89 N ARG A 7 11.720 3.321 -7.609 1.00 10.32 N ATOM 90 CA ARG A 7 11.156 2.332 -8.519 1.00 44.14 C ATOM 91 C ARG A 7 10.055 2.948 -9.378 1.00 4.13 C ATOM 92 O ARG A 7 10.195 3.067 -10.595 1.00 43.11 O ATOM 93 CB ARG A 7 10.600 1.143 -7.734 1.00 22.01 C ATOM 94 CG ARG A 7 10.840 -0.198 -8.408 1.00 23.11 C ATOM 95 CD ARG A 7 11.875 -1.021 -7.657 1.00 62.42 C ATOM 96 NE ARG A 7 11.271 -2.146 -6.948 1.00 15.43 N ATOM 97 CZ ARG A 7 11.973 -3.123 -6.385 1.00 54.20 C ATOM 98 NH1 ARG A 7 13.297 -3.114 -6.448 1.00 51.54 N ATOM 99 NH2 ARG A 7 11.350 -4.112 -5.757 1.00 10.13 N ATOM 0 H ARG A 7 11.795 3.009 -6.641 1.00 10.32 H new ATOM 0 HA ARG A 7 11.953 1.984 -9.176 1.00 44.14 H new ATOM 0 HB2 ARG A 7 11.054 1.128 -6.743 1.00 22.01 H new ATOM 0 HB3 ARG A 7 9.528 1.282 -7.592 1.00 22.01 H new ATOM 0 HG2 ARG A 7 9.903 -0.752 -8.463 1.00 23.11 H new ATOM 0 HG3 ARG A 7 11.175 -0.037 -9.433 1.00 23.11 H new ATOM 0 HD2 ARG A 7 12.621 -1.394 -8.359 1.00 62.42 H new ATOM 0 HD3 ARG A 7 12.398 -0.383 -6.945 1.00 62.42 H new ATOM 0 HE ARG A 7 10.254 -2.183 -6.882 1.00 15.43 H new ATOM 0 HH11 ARG A 7 13.779 -2.355 -6.930 1.00 51.54 H new ATOM 0 HH12 ARG A 7 13.833 -3.866 -6.015 1.00 51.54 H new ATOM 0 HH21 ARG A 7 10.331 -4.122 -5.706 1.00 10.13 H new ATOM 0 HH22 ARG A 7 11.890 -4.862 -5.325 1.00 10.13 H new ATOM 113 N LYS A 8 8.960 3.338 -8.735 1.00 52.00 N ATOM 114 CA LYS A 8 7.834 3.943 -9.438 1.00 23.44 C ATOM 115 C LYS A 8 7.680 5.411 -9.055 1.00 54.23 C ATOM 116 O LYS A 8 7.656 6.288 -9.920 1.00 4.23 O ATOM 117 CB LYS A 8 6.543 3.184 -9.123 1.00 20.01 C ATOM 118 CG LYS A 8 5.890 2.562 -10.345 1.00 53.10 C ATOM 119 CD LYS A 8 4.731 1.658 -9.959 1.00 1.13 C ATOM 120 CE LYS A 8 5.134 0.192 -9.991 1.00 34.31 C ATOM 121 NZ LYS A 8 3.980 -0.693 -10.313 1.00 71.21 N ATOM 0 H LYS A 8 8.828 3.246 -7.728 1.00 52.00 H new ATOM 0 HA LYS A 8 8.031 3.884 -10.508 1.00 23.44 H new ATOM 0 HB2 LYS A 8 6.760 2.399 -8.398 1.00 20.01 H new ATOM 0 HB3 LYS A 8 5.836 3.866 -8.651 1.00 20.01 H new ATOM 0 HG2 LYS A 8 5.533 3.350 -11.008 1.00 53.10 H new ATOM 0 HG3 LYS A 8 6.631 1.988 -10.902 1.00 53.10 H new ATOM 0 HD2 LYS A 8 4.382 1.919 -8.960 1.00 1.13 H new ATOM 0 HD3 LYS A 8 3.897 1.822 -10.641 1.00 1.13 H new ATOM 0 HE2 LYS A 8 5.920 0.048 -10.732 1.00 34.31 H new ATOM 0 HE3 LYS A 8 5.551 -0.091 -9.024 1.00 34.31 H new ATOM 0 HZ1 LYS A 8 4.295 -1.684 -10.325 1.00 71.21 H new ATOM 0 HZ2 LYS A 8 3.240 -0.574 -9.592 1.00 71.21 H new ATOM 0 HZ3 LYS A 8 3.598 -0.440 -11.247 1.00 71.21 H new ATOM 135 N CYS A 9 7.576 5.672 -7.757 1.00 34.20 N ATOM 136 CA CYS A 9 7.424 7.035 -7.261 1.00 31.05 C ATOM 137 C CYS A 9 8.667 7.865 -7.563 1.00 51.34 C ATOM 138 O CYS A 9 9.783 7.523 -7.172 1.00 71.31 O ATOM 139 CB CYS A 9 7.157 7.025 -5.755 1.00 30.33 C ATOM 140 SG CYS A 9 5.659 6.132 -5.277 1.00 10.24 S ATOM 0 H CYS A 9 7.594 4.958 -7.029 1.00 34.20 H new ATOM 0 HA CYS A 9 6.574 7.488 -7.771 1.00 31.05 H new ATOM 0 HB2 CYS A 9 8.012 6.577 -5.248 1.00 30.33 H new ATOM 0 HB3 CYS A 9 7.082 8.054 -5.403 1.00 30.33 H new ATOM 0 HG CYS A 9 5.886 5.452 -4.192 1.00 10.24 H new ATOM 146 N PRO A 10 8.472 8.983 -8.278 1.00 42.25 N ATOM 147 CA PRO A 10 9.566 9.885 -8.651 1.00 41.20 C ATOM 148 C PRO A 10 10.134 10.635 -7.451 1.00 34.15 C ATOM 149 O PRO A 10 11.149 10.235 -6.879 1.00 33.31 O ATOM 150 CB PRO A 10 8.904 10.861 -9.627 1.00 3.31 C ATOM 151 CG PRO A 10 7.462 10.849 -9.255 1.00 73.33 C ATOM 152 CD PRO A 10 7.169 9.453 -8.778 1.00 41.10 C ATOM 0 HA PRO A 10 10.413 9.345 -9.075 1.00 41.20 H new ATOM 0 HB2 PRO A 10 9.328 11.861 -9.536 1.00 3.31 H new ATOM 0 HB3 PRO A 10 9.049 10.547 -10.661 1.00 3.31 H new ATOM 0 HG2 PRO A 10 7.254 11.580 -8.474 1.00 73.33 H new ATOM 0 HG3 PRO A 10 6.836 11.109 -10.109 1.00 73.33 H new ATOM 0 HD2 PRO A 10 6.412 9.447 -7.994 1.00 41.10 H new ATOM 0 HD3 PRO A 10 6.797 8.822 -9.585 1.00 41.10 H new ATOM 160 N LEU A 11 9.473 11.724 -7.073 1.00 31.54 N ATOM 161 CA LEU A 11 9.911 12.530 -5.939 1.00 25.45 C ATOM 162 C LEU A 11 8.789 12.691 -4.918 1.00 70.34 C ATOM 163 O LEU A 11 9.035 12.752 -3.714 1.00 31.55 O ATOM 164 CB LEU A 11 10.383 13.904 -6.417 1.00 12.15 C ATOM 165 CG LEU A 11 9.287 14.941 -6.664 1.00 15.15 C ATOM 166 CD1 LEU A 11 9.003 15.730 -5.395 1.00 13.41 C ATOM 167 CD2 LEU A 11 9.682 15.875 -7.798 1.00 11.32 C ATOM 0 H LEU A 11 8.632 12.069 -7.535 1.00 31.54 H new ATOM 0 HA LEU A 11 10.742 12.014 -5.458 1.00 25.45 H new ATOM 0 HB2 LEU A 11 11.076 14.306 -5.677 1.00 12.15 H new ATOM 0 HB3 LEU A 11 10.945 13.772 -7.341 1.00 12.15 H new ATOM 0 HG LEU A 11 8.376 14.417 -6.953 1.00 15.15 H new ATOM 0 HD11 LEU A 11 8.220 16.463 -5.590 1.00 13.41 H new ATOM 0 HD12 LEU A 11 8.675 15.050 -4.609 1.00 13.41 H new ATOM 0 HD13 LEU A 11 9.910 16.243 -5.075 1.00 13.41 H new ATOM 0 HD21 LEU A 11 8.890 16.606 -7.960 1.00 11.32 H new ATOM 0 HD22 LEU A 11 10.606 16.392 -7.539 1.00 11.32 H new ATOM 0 HD23 LEU A 11 9.834 15.297 -8.710 1.00 11.32 H new ATOM 179 N PHE A 12 7.556 12.757 -5.409 1.00 13.21 N ATOM 180 CA PHE A 12 6.395 12.910 -4.540 1.00 34.30 C ATOM 181 C PHE A 12 5.394 11.780 -4.766 1.00 21.01 C ATOM 182 O PHE A 12 4.327 11.750 -4.155 1.00 31.34 O ATOM 183 CB PHE A 12 5.720 14.261 -4.787 1.00 70.43 C ATOM 184 CG PHE A 12 5.847 15.214 -3.634 1.00 15.04 C ATOM 185 CD1 PHE A 12 7.036 15.318 -2.931 1.00 1.10 C ATOM 186 CD2 PHE A 12 4.776 16.006 -3.251 1.00 74.34 C ATOM 187 CE1 PHE A 12 7.156 16.195 -1.869 1.00 61.30 C ATOM 188 CE2 PHE A 12 4.890 16.884 -2.191 1.00 13.43 C ATOM 189 CZ PHE A 12 6.081 16.978 -1.498 1.00 10.11 C ATOM 0 H PHE A 12 7.335 12.707 -6.404 1.00 13.21 H new ATOM 0 HA PHE A 12 6.738 12.867 -3.506 1.00 34.30 H new ATOM 0 HB2 PHE A 12 6.155 14.718 -5.676 1.00 70.43 H new ATOM 0 HB3 PHE A 12 4.663 14.097 -4.998 1.00 70.43 H new ATOM 0 HD1 PHE A 12 7.879 14.707 -3.216 1.00 1.10 H new ATOM 0 HD2 PHE A 12 3.841 15.936 -3.788 1.00 74.34 H new ATOM 0 HE1 PHE A 12 8.089 16.268 -1.330 1.00 61.30 H new ATOM 0 HE2 PHE A 12 4.048 17.497 -1.904 1.00 13.43 H new ATOM 0 HZ PHE A 12 6.171 17.663 -0.668 1.00 10.11 H new ATOM 199 N GLY A 13 5.748 10.852 -5.650 1.00 31.11 N ATOM 200 CA GLY A 13 4.871 9.733 -5.942 1.00 51.22 C ATOM 201 C GLY A 13 3.968 9.384 -4.776 1.00 24.24 C ATOM 202 O GLY A 13 2.750 9.547 -4.852 1.00 5.41 O ATOM 0 H GLY A 13 6.626 10.855 -6.169 1.00 31.11 H new ATOM 0 HA2 GLY A 13 4.260 9.972 -6.812 1.00 51.22 H new ATOM 0 HA3 GLY A 13 5.473 8.863 -6.205 1.00 51.22 H new ATOM 206 N LYS A 14 4.566 8.899 -3.692 1.00 54.31 N ATOM 207 CA LYS A 14 3.809 8.525 -2.504 1.00 33.35 C ATOM 208 C LYS A 14 4.274 9.321 -1.289 1.00 12.42 C ATOM 209 O LYS A 14 3.507 9.549 -0.354 1.00 3.30 O ATOM 210 CB LYS A 14 3.956 7.026 -2.231 1.00 5.11 C ATOM 211 CG LYS A 14 2.871 6.181 -2.875 1.00 64.32 C ATOM 212 CD LYS A 14 1.563 6.274 -2.109 1.00 13.42 C ATOM 213 CE LYS A 14 1.390 5.102 -1.155 1.00 71.15 C ATOM 214 NZ LYS A 14 0.275 4.207 -1.573 1.00 43.02 N ATOM 0 H LYS A 14 5.573 8.756 -3.613 1.00 54.31 H new ATOM 0 HA LYS A 14 2.759 8.754 -2.686 1.00 33.35 H new ATOM 0 HB2 LYS A 14 4.928 6.693 -2.595 1.00 5.11 H new ATOM 0 HB3 LYS A 14 3.944 6.859 -1.154 1.00 5.11 H new ATOM 0 HG2 LYS A 14 2.716 6.509 -3.903 1.00 64.32 H new ATOM 0 HG3 LYS A 14 3.196 5.141 -2.917 1.00 64.32 H new ATOM 0 HD2 LYS A 14 1.535 7.208 -1.548 1.00 13.42 H new ATOM 0 HD3 LYS A 14 0.730 6.299 -2.811 1.00 13.42 H new ATOM 0 HE2 LYS A 14 2.317 4.531 -1.110 1.00 71.15 H new ATOM 0 HE3 LYS A 14 1.197 5.477 -0.150 1.00 71.15 H new ATOM 0 HZ1 LYS A 14 0.189 3.421 -0.898 1.00 43.02 H new ATOM 0 HZ2 LYS A 14 -0.614 4.746 -1.592 1.00 43.02 H new ATOM 0 HZ3 LYS A 14 0.471 3.829 -2.522 1.00 43.02 H new ATOM 228 N ASN A 15 5.534 9.743 -1.311 1.00 11.34 N ATOM 229 CA ASN A 15 6.100 10.516 -0.211 1.00 24.32 C ATOM 230 C ASN A 15 5.440 11.888 -0.113 1.00 22.30 C ATOM 231 O ASN A 15 5.612 12.603 0.875 1.00 73.25 O ATOM 232 CB ASN A 15 7.611 10.676 -0.398 1.00 15.24 C ATOM 233 CG ASN A 15 8.393 10.253 0.830 1.00 22.43 C ATOM 234 OD1 ASN A 15 8.091 10.672 1.948 1.00 63.13 O ATOM 235 ND2 ASN A 15 9.405 9.417 0.627 1.00 3.15 N ATOM 0 H ASN A 15 6.182 9.563 -2.078 1.00 11.34 H new ATOM 0 HA ASN A 15 5.910 9.975 0.716 1.00 24.32 H new ATOM 0 HB2 ASN A 15 7.933 10.082 -1.253 1.00 15.24 H new ATOM 0 HB3 ASN A 15 7.838 11.717 -0.629 1.00 15.24 H new ATOM 0 HD21 ASN A 15 9.968 9.097 1.415 1.00 3.15 H new ATOM 0 HD22 ASN A 15 9.619 9.095 -0.317 1.00 3.15 H new ATOM 242 N LYS A 16 4.684 12.249 -1.144 1.00 32.02 N ATOM 243 CA LYS A 16 3.995 13.534 -1.175 1.00 63.10 C ATOM 244 C LYS A 16 3.292 13.807 0.151 1.00 70.43 C ATOM 245 O LYS A 16 3.785 14.571 0.980 1.00 51.21 O ATOM 246 CB LYS A 16 2.979 13.564 -2.319 1.00 63.31 C ATOM 247 CG LYS A 16 2.022 14.741 -2.252 1.00 32.23 C ATOM 248 CD LYS A 16 0.592 14.284 -2.017 1.00 72.33 C ATOM 249 CE LYS A 16 -0.254 14.432 -3.273 1.00 23.11 C ATOM 250 NZ LYS A 16 -0.450 15.861 -3.644 1.00 33.32 N ATOM 0 H LYS A 16 4.533 11.670 -1.970 1.00 32.02 H new ATOM 0 HA LYS A 16 4.740 14.313 -1.338 1.00 63.10 H new ATOM 0 HB2 LYS A 16 3.514 13.595 -3.268 1.00 63.31 H new ATOM 0 HB3 LYS A 16 2.404 12.638 -2.307 1.00 63.31 H new ATOM 0 HG2 LYS A 16 2.326 15.414 -1.450 1.00 32.23 H new ATOM 0 HG3 LYS A 16 2.076 15.308 -3.181 1.00 32.23 H new ATOM 0 HD2 LYS A 16 0.590 13.242 -1.696 1.00 72.33 H new ATOM 0 HD3 LYS A 16 0.151 14.867 -1.209 1.00 72.33 H new ATOM 0 HE2 LYS A 16 0.225 13.905 -4.098 1.00 23.11 H new ATOM 0 HE3 LYS A 16 -1.224 13.961 -3.115 1.00 23.11 H new ATOM 0 HZ1 LYS A 16 -1.306 15.954 -4.228 1.00 33.32 H new ATOM 0 HZ2 LYS A 16 -0.556 16.432 -2.781 1.00 33.32 H new ATOM 0 HZ3 LYS A 16 0.374 16.196 -4.182 1.00 33.32 H new ATOM 264 N SER A 17 2.138 13.175 0.344 1.00 3.43 N ATOM 265 CA SER A 17 1.366 13.352 1.569 1.00 43.13 C ATOM 266 C SER A 17 1.148 12.015 2.271 1.00 53.32 C ATOM 267 O SER A 17 0.244 11.875 3.095 1.00 4.34 O ATOM 268 CB SER A 17 0.018 14.004 1.257 1.00 72.22 C ATOM 269 OG SER A 17 -0.728 14.225 2.441 1.00 3.35 O ATOM 0 H SER A 17 1.718 12.537 -0.331 1.00 3.43 H new ATOM 0 HA SER A 17 1.931 14.004 2.235 1.00 43.13 H new ATOM 0 HB2 SER A 17 0.179 14.952 0.743 1.00 72.22 H new ATOM 0 HB3 SER A 17 -0.550 13.366 0.579 1.00 72.22 H new ATOM 0 HG SER A 17 -0.697 13.422 3.002 1.00 3.35 H new ATOM 275 N ARG A 18 1.982 11.036 1.937 1.00 34.33 N ATOM 276 CA ARG A 18 1.880 9.709 2.534 1.00 53.41 C ATOM 277 C ARG A 18 3.263 9.143 2.840 1.00 2.45 C ATOM 278 O ARG A 18 3.692 9.117 3.994 1.00 31.32 O ATOM 279 CB ARG A 18 1.125 8.763 1.599 1.00 64.44 C ATOM 280 CG ARG A 18 -0.369 8.704 1.867 1.00 34.25 C ATOM 281 CD ARG A 18 -0.676 7.935 3.143 1.00 72.20 C ATOM 282 NE ARG A 18 -1.037 8.823 4.245 1.00 42.35 N ATOM 283 CZ ARG A 18 -1.622 8.408 5.362 1.00 22.15 C ATOM 284 NH1 ARG A 18 -1.910 7.124 5.526 1.00 13.21 N ATOM 285 NH2 ARG A 18 -1.919 9.277 6.320 1.00 41.32 N ATOM 0 H ARG A 18 2.735 11.136 1.257 1.00 34.33 H new ATOM 0 HA ARG A 18 1.329 9.800 3.470 1.00 53.41 H new ATOM 0 HB2 ARG A 18 1.288 9.078 0.568 1.00 64.44 H new ATOM 0 HB3 ARG A 18 1.542 7.761 1.696 1.00 64.44 H new ATOM 0 HG2 ARG A 18 -0.766 9.716 1.946 1.00 34.25 H new ATOM 0 HG3 ARG A 18 -0.872 8.229 1.025 1.00 34.25 H new ATOM 0 HD2 ARG A 18 -1.492 7.237 2.958 1.00 72.20 H new ATOM 0 HD3 ARG A 18 0.193 7.341 3.426 1.00 72.20 H new ATOM 0 HE ARG A 18 -0.828 9.817 4.151 1.00 42.35 H new ATOM 0 HH11 ARG A 18 -1.682 6.453 4.793 1.00 13.21 H new ATOM 0 HH12 ARG A 18 -2.359 6.808 6.385 1.00 13.21 H new ATOM 0 HH21 ARG A 18 -1.698 10.265 6.199 1.00 41.32 H new ATOM 0 HH22 ARG A 18 -2.369 8.957 7.178 1.00 41.32 H new TER 299 ARG A 18