USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 142 hydrogens (9 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 NoAdj-H: A 1 PTL H1 : A 1 PTL C1 : A 2 VAL N :(H bumps) USER MOD Single : A 7 LYS NZ :NH3+ -142:sc= 1.25 (180deg=0.241) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 PTL A 1 3.042 -2.681 -0.164 1.00 3.30 C HETATM 2 O1 PTL A 1 3.669 -3.609 0.347 1.00 15.42 O HETATM 3 C2 PTL A 1 2.050 -1.862 0.657 1.00 52.33 C HETATM 4 C3 PTL A 1 2.589 -0.446 0.867 1.00 53.11 C HETATM 5 C4 PTL A 1 1.654 0.448 1.665 1.00 62.30 C HETATM 6 C5 PTL A 1 2.266 1.777 1.994 1.00 71.52 C HETATM 0 H53 PTL A 1 3.169 1.625 2.586 1.00 71.52 H new HETATM 0 H52 PTL A 1 2.520 2.299 1.071 1.00 71.52 H new HETATM 0 H51 PTL A 1 1.554 2.374 2.564 1.00 71.52 H new HETATM 0 H42 PTL A 1 0.736 0.605 1.098 1.00 62.30 H new HETATM 0 H41 PTL A 1 1.375 -0.058 2.589 1.00 62.30 H new HETATM 0 H32 PTL A 1 3.549 -0.504 1.380 1.00 53.11 H new HETATM 0 H31 PTL A 1 2.774 0.011 -0.105 1.00 53.11 H new HETATM 0 H22 PTL A 1 1.088 -1.822 0.146 1.00 52.33 H new HETATM 0 H21 PTL A 1 1.879 -2.342 1.621 1.00 52.33 H new ATOM 16 N VAL A 2 3.180 -2.330 -1.439 1.00 11.54 N ATOM 17 CA VAL A 2 4.096 -3.031 -2.329 1.00 60.01 C ATOM 18 C VAL A 2 5.535 -2.922 -1.835 1.00 54.33 C ATOM 19 O VAL A 2 6.392 -3.720 -2.210 1.00 73.43 O ATOM 20 CB VAL A 2 4.015 -2.480 -3.765 1.00 31.01 C ATOM 21 CG1 VAL A 2 5.060 -3.140 -4.651 1.00 22.52 C ATOM 22 CG2 VAL A 2 2.619 -2.681 -4.334 1.00 41.45 C ATOM 0 HA VAL A 2 3.794 -4.078 -2.332 1.00 60.01 H new ATOM 0 HB VAL A 2 4.221 -1.410 -3.737 1.00 31.01 H new ATOM 0 HG11 VAL A 2 4.987 -2.738 -5.661 1.00 22.52 H new ATOM 0 HG12 VAL A 2 6.054 -2.940 -4.252 1.00 22.52 H new ATOM 0 HG13 VAL A 2 4.889 -4.216 -4.676 1.00 22.52 H new ATOM 0 HG21 VAL A 2 2.580 -2.286 -5.349 1.00 41.45 H new ATOM 0 HG22 VAL A 2 2.382 -3.745 -4.349 1.00 41.45 H new ATOM 0 HG23 VAL A 2 1.894 -2.156 -3.712 1.00 41.45 H new ATOM 32 N ALA A 3 5.790 -1.928 -0.991 1.00 71.23 N ATOM 33 CA ALA A 3 7.124 -1.715 -0.443 1.00 72.51 C ATOM 34 C ALA A 3 7.568 -2.908 0.398 1.00 71.10 C ATOM 35 O ALA A 3 8.629 -3.486 0.161 1.00 54.33 O ATOM 36 CB ALA A 3 7.157 -0.441 0.386 1.00 12.53 C ATOM 0 H ALA A 3 5.091 -1.258 -0.672 1.00 71.23 H new ATOM 0 HA ALA A 3 7.820 -1.611 -1.275 1.00 72.51 H new ATOM 0 HB1 ALA A 3 8.159 -0.295 0.789 1.00 12.53 H new ATOM 0 HB2 ALA A 3 6.891 0.409 -0.242 1.00 12.53 H new ATOM 0 HB3 ALA A 3 6.444 -0.522 1.207 1.00 12.53 H new ATOM 42 N ARG A 4 6.750 -3.270 1.381 1.00 21.33 N ATOM 43 CA ARG A 4 7.060 -4.392 2.259 1.00 71.55 C ATOM 44 C ARG A 4 7.303 -5.664 1.450 1.00 65.34 C ATOM 45 O ARG A 4 7.967 -6.589 1.914 1.00 52.11 O ATOM 46 CB ARG A 4 5.923 -4.618 3.254 1.00 15.15 C ATOM 47 CG ARG A 4 6.166 -5.780 4.205 1.00 44.11 C ATOM 48 CD ARG A 4 7.536 -5.686 4.858 1.00 21.31 C ATOM 49 NE ARG A 4 7.483 -5.984 6.287 1.00 15.31 N ATOM 50 CZ ARG A 4 7.370 -7.213 6.777 1.00 31.32 C ATOM 51 NH1 ARG A 4 7.300 -8.254 5.959 1.00 50.13 N1+ ATOM 52 NH2 ARG A 4 7.328 -7.404 8.090 1.00 73.14 N1+ ATOM 0 H ARG A 4 5.868 -2.803 1.589 1.00 21.33 H new ATOM 0 HA ARG A 4 7.970 -4.151 2.808 1.00 71.55 H new ATOM 0 HB2 ARG A 4 5.775 -3.708 3.836 1.00 15.15 H new ATOM 0 HB3 ARG A 4 5.000 -4.798 2.703 1.00 15.15 H new ATOM 0 HG2 ARG A 4 5.394 -5.789 4.975 1.00 44.11 H new ATOM 0 HG3 ARG A 4 6.085 -6.721 3.661 1.00 44.11 H new ATOM 0 HD2 ARG A 4 8.219 -6.380 4.368 1.00 21.31 H new ATOM 0 HD3 ARG A 4 7.939 -4.684 4.711 1.00 21.31 H new ATOM 0 HE ARG A 4 7.536 -5.206 6.944 1.00 15.31 H new ATOM 0 HH11 ARG A 4 7.333 -8.112 4.949 1.00 50.13 H new ATOM 0 HH12 ARG A 4 7.213 -9.196 6.339 1.00 50.13 H new ATOM 0 HH21 ARG A 4 7.383 -6.606 8.723 1.00 73.14 H new ATOM 0 HH22 ARG A 4 7.241 -8.348 8.465 1.00 73.14 H new ATOM 66 N GLY A 5 6.759 -5.700 0.237 1.00 21.24 N ATOM 67 CA GLY A 5 6.926 -6.863 -0.616 1.00 44.12 C ATOM 68 C GLY A 5 7.906 -6.616 -1.746 1.00 0.33 C ATOM 69 O GLY A 5 8.144 -7.496 -2.573 1.00 64.45 O ATOM 0 H GLY A 5 6.206 -4.946 -0.170 1.00 21.24 H new ATOM 0 HA2 GLY A 5 7.273 -7.704 -0.015 1.00 44.12 H new ATOM 0 HA3 GLY A 5 5.959 -7.146 -1.033 1.00 44.12 H new ATOM 73 N TRP A 6 8.474 -5.416 -1.782 1.00 61.43 N ATOM 74 CA TRP A 6 9.432 -5.055 -2.821 1.00 61.43 C ATOM 75 C TRP A 6 10.780 -4.684 -2.213 1.00 72.43 C ATOM 76 O TRP A 6 11.730 -5.467 -2.256 1.00 54.32 O ATOM 77 CB TRP A 6 8.898 -3.890 -3.656 1.00 12.01 C ATOM 78 CG TRP A 6 9.920 -3.304 -4.582 1.00 12.45 C ATOM 79 CD1 TRP A 6 10.073 -1.986 -4.905 1.00 31.51 C ATOM 80 CD2 TRP A 6 10.929 -4.016 -5.304 1.00 71.53 C ATOM 81 NE1 TRP A 6 11.117 -1.836 -5.786 1.00 12.04 N ATOM 82 CE2 TRP A 6 11.660 -3.067 -6.046 1.00 71.05 C ATOM 83 CE3 TRP A 6 11.290 -5.364 -5.397 1.00 3.31 C ATOM 84 CZ2 TRP A 6 12.725 -3.423 -6.868 1.00 34.23 C ATOM 85 CZ3 TRP A 6 12.348 -5.717 -6.213 1.00 4.22 C ATOM 86 CH2 TRP A 6 13.056 -4.750 -6.939 1.00 0.41 C ATOM 0 H TRP A 6 8.288 -4.677 -1.104 1.00 61.43 H new ATOM 0 HA TRP A 6 9.571 -5.921 -3.468 1.00 61.43 H new ATOM 0 HB2 TRP A 6 8.044 -4.233 -4.240 1.00 12.01 H new ATOM 0 HB3 TRP A 6 8.535 -3.110 -2.987 1.00 12.01 H new ATOM 0 HD1 TRP A 6 9.463 -1.180 -4.524 1.00 31.51 H new ATOM 0 HE1 TRP A 6 11.436 -0.952 -6.182 1.00 12.04 H new ATOM 0 HE3 TRP A 6 10.751 -6.116 -4.840 1.00 3.31 H new ATOM 0 HZ2 TRP A 6 13.271 -2.679 -7.430 1.00 34.23 H new ATOM 0 HZ3 TRP A 6 12.634 -6.755 -6.292 1.00 4.22 H new ATOM 0 HH2 TRP A 6 13.879 -5.057 -7.567 1.00 0.41 H new ATOM 97 N LYS A 7 10.859 -3.485 -1.645 1.00 54.14 N ATOM 98 CA LYS A 7 12.091 -3.010 -1.026 1.00 71.05 C ATOM 99 C LYS A 7 11.901 -2.803 0.473 1.00 73.51 C ATOM 100 O LYS A 7 12.102 -3.723 1.266 1.00 33.00 O ATOM 101 CB LYS A 7 12.543 -1.701 -1.679 1.00 75.13 C ATOM 102 CG LYS A 7 13.132 -1.887 -3.068 1.00 11.41 C ATOM 103 CD LYS A 7 14.252 -2.913 -3.066 1.00 22.13 C ATOM 104 CE LYS A 7 15.025 -2.898 -4.375 1.00 24.21 C ATOM 105 NZ LYS A 7 15.383 -4.271 -4.824 1.00 73.33 N1+ ATOM 0 H LYS A 7 10.083 -2.824 -1.601 1.00 54.14 H new ATOM 0 HA LYS A 7 12.860 -3.768 -1.176 1.00 71.05 H new ATOM 0 HB2 LYS A 7 11.692 -1.023 -1.742 1.00 75.13 H new ATOM 0 HB3 LYS A 7 13.285 -1.223 -1.040 1.00 75.13 H new ATOM 0 HG2 LYS A 7 12.349 -2.203 -3.757 1.00 11.41 H new ATOM 0 HG3 LYS A 7 13.512 -0.933 -3.434 1.00 11.41 H new ATOM 0 HD2 LYS A 7 14.932 -2.709 -2.239 1.00 22.13 H new ATOM 0 HD3 LYS A 7 13.836 -3.907 -2.899 1.00 22.13 H new ATOM 0 HE2 LYS A 7 14.427 -2.409 -5.144 1.00 24.21 H new ATOM 0 HE3 LYS A 7 15.933 -2.307 -4.254 1.00 24.21 H new ATOM 0 HZ1 LYS A 7 16.334 -4.262 -5.245 1.00 73.33 H new ATOM 0 HZ2 LYS A 7 15.372 -4.917 -4.009 1.00 73.33 H new ATOM 0 HZ3 LYS A 7 14.694 -4.595 -5.532 1.00 73.33 H new ATOM 119 N ARG A 8 11.514 -1.591 0.854 1.00 43.53 N ATOM 120 CA ARG A 8 11.298 -1.264 2.258 1.00 53.33 C ATOM 121 C ARG A 8 9.864 -0.795 2.492 1.00 34.51 C ATOM 122 O ARG A 8 8.918 -1.576 2.385 1.00 24.11 O ATOM 123 CB ARG A 8 12.279 -0.182 2.709 1.00 24.40 C ATOM 124 CG ARG A 8 13.727 -0.645 2.735 1.00 11.21 C ATOM 125 CD ARG A 8 14.440 -0.320 1.431 1.00 2.52 C ATOM 126 NE ARG A 8 15.324 0.835 1.565 1.00 43.04 N ATOM 127 CZ ARG A 8 16.002 1.362 0.551 1.00 31.23 C ATOM 128 NH1 ARG A 8 15.898 0.840 -0.663 1.00 73.12 N1+ ATOM 129 NH2 ARG A 8 16.787 2.413 0.752 1.00 40.00 N1+ ATOM 0 H ARG A 8 11.343 -0.819 0.210 1.00 43.53 H new ATOM 0 HA ARG A 8 11.468 -2.166 2.845 1.00 53.33 H new ATOM 0 HB2 ARG A 8 12.193 0.676 2.042 1.00 24.40 H new ATOM 0 HB3 ARG A 8 11.998 0.159 3.705 1.00 24.40 H new ATOM 0 HG2 ARG A 8 14.248 -0.167 3.565 1.00 11.21 H new ATOM 0 HG3 ARG A 8 13.763 -1.720 2.913 1.00 11.21 H new ATOM 0 HD2 ARG A 8 15.020 -1.185 1.109 1.00 2.52 H new ATOM 0 HD3 ARG A 8 13.702 -0.124 0.653 1.00 2.52 H new ATOM 0 HE ARG A 8 15.426 1.260 2.487 1.00 43.04 H new ATOM 0 HH11 ARG A 8 15.296 0.032 -0.821 1.00 73.12 H new ATOM 0 HH12 ARG A 8 16.420 1.247 -1.439 1.00 73.12 H new ATOM 0 HH21 ARG A 8 16.870 2.816 1.685 1.00 40.00 H new ATOM 0 HH22 ARG A 8 17.307 2.817 -0.027 1.00 40.00 H new ATOM 143 N LYS A 9 9.711 0.485 2.814 1.00 21.22 N ATOM 144 CA LYS A 9 8.394 1.060 3.063 1.00 21.41 C ATOM 145 C LYS A 9 8.150 2.269 2.168 1.00 44.20 C ATOM 146 O LYS A 9 7.231 2.271 1.347 1.00 11.25 O ATOM 147 CB LYS A 9 8.262 1.465 4.533 1.00 13.15 C ATOM 148 CG LYS A 9 9.592 1.761 5.204 1.00 22.03 C ATOM 149 CD LYS A 9 9.437 2.777 6.324 1.00 24.44 C ATOM 150 CE LYS A 9 8.714 2.181 7.522 1.00 42.04 C ATOM 151 NZ LYS A 9 7.333 2.720 7.659 1.00 5.24 N1+ ATOM 0 H LYS A 9 10.483 1.144 2.909 1.00 21.22 H new ATOM 0 HA LYS A 9 7.645 0.303 2.832 1.00 21.41 H new ATOM 0 HB2 LYS A 9 7.625 2.347 4.602 1.00 13.15 H new ATOM 0 HB3 LYS A 9 7.760 0.666 5.078 1.00 13.15 H new ATOM 0 HG2 LYS A 9 10.012 0.838 5.604 1.00 22.03 H new ATOM 0 HG3 LYS A 9 10.298 2.138 4.464 1.00 22.03 H new ATOM 0 HD2 LYS A 9 10.420 3.134 6.632 1.00 24.44 H new ATOM 0 HD3 LYS A 9 8.884 3.642 5.958 1.00 24.44 H new ATOM 0 HE2 LYS A 9 8.672 1.097 7.419 1.00 42.04 H new ATOM 0 HE3 LYS A 9 9.279 2.393 8.430 1.00 42.04 H new ATOM 0 HZ1 LYS A 9 6.873 2.290 8.487 1.00 5.24 H new ATOM 0 HZ2 LYS A 9 7.374 3.752 7.783 1.00 5.24 H new ATOM 0 HZ3 LYS A 9 6.786 2.495 6.803 1.00 5.24 H new ATOM 165 N CYS A 10 8.979 3.296 2.329 1.00 53.35 N ATOM 166 CA CYS A 10 8.853 4.511 1.533 1.00 40.42 C ATOM 167 C CYS A 10 9.303 4.271 0.096 1.00 60.43 C ATOM 168 O CYS A 10 8.535 4.418 -0.854 1.00 65.45 O ATOM 169 CB CYS A 10 9.676 5.641 2.155 1.00 14.31 C ATOM 170 SG CYS A 10 8.696 6.843 3.084 1.00 15.01 S ATOM 0 H CYS A 10 9.744 3.311 3.003 1.00 53.35 H new ATOM 0 HA CYS A 10 7.802 4.799 1.521 1.00 40.42 H new ATOM 0 HB2 CYS A 10 10.424 5.208 2.819 1.00 14.31 H new ATOM 0 HB3 CYS A 10 10.215 6.162 1.363 1.00 14.31 H new ATOM 0 HG CYS A 10 9.480 7.757 3.573 1.00 15.01 H new ATOM 176 N PRO A 11 10.579 3.892 -0.069 1.00 64.33 N ATOM 177 CA PRO A 11 11.162 3.623 -1.387 1.00 25.22 C ATOM 178 C PRO A 11 10.602 2.355 -2.021 1.00 44.10 C ATOM 179 O PRO A 11 10.587 1.293 -1.399 1.00 35.31 O ATOM 180 CB PRO A 11 12.654 3.459 -1.089 1.00 34.41 C ATOM 181 CG PRO A 11 12.710 3.023 0.335 1.00 3.43 C ATOM 182 CD PRO A 11 11.553 3.697 1.019 1.00 14.33 C ATOM 0 HA PRO A 11 10.941 4.418 -2.100 1.00 25.22 H new ATOM 0 HB2 PRO A 11 13.110 2.720 -1.748 1.00 34.41 H new ATOM 0 HB3 PRO A 11 13.193 4.395 -1.238 1.00 34.41 H new ATOM 0 HG2 PRO A 11 12.633 1.939 0.415 1.00 3.43 H new ATOM 0 HG3 PRO A 11 13.656 3.310 0.794 1.00 3.43 H new ATOM 0 HD2 PRO A 11 11.144 3.079 1.819 1.00 14.33 H new ATOM 0 HD3 PRO A 11 11.849 4.645 1.468 1.00 14.33 H new ATOM 190 N LEU A 12 10.141 2.473 -3.261 1.00 72.45 N ATOM 191 CA LEU A 12 9.580 1.335 -3.981 1.00 31.43 C ATOM 192 C LEU A 12 10.344 1.079 -5.277 1.00 11.23 C ATOM 193 O LEU A 12 11.556 0.867 -5.263 1.00 60.21 O ATOM 194 CB LEU A 12 8.101 1.578 -4.287 1.00 32.44 C ATOM 195 CG LEU A 12 7.275 0.340 -4.637 1.00 23.55 C ATOM 196 CD1 LEU A 12 6.891 -0.420 -3.377 1.00 20.14 C ATOM 197 CD2 LEU A 12 6.034 0.732 -5.425 1.00 0.31 C ATOM 0 H LEU A 12 10.145 3.346 -3.789 1.00 72.45 H new ATOM 0 HA LEU A 12 9.673 0.454 -3.346 1.00 31.43 H new ATOM 0 HB2 LEU A 12 7.646 2.061 -3.422 1.00 32.44 H new ATOM 0 HB3 LEU A 12 8.033 2.282 -5.117 1.00 32.44 H new ATOM 0 HG LEU A 12 7.884 -0.315 -5.260 1.00 23.55 H new ATOM 0 HD11 LEU A 12 6.304 -1.298 -3.646 1.00 20.14 H new ATOM 0 HD12 LEU A 12 7.793 -0.734 -2.852 1.00 20.14 H new ATOM 0 HD13 LEU A 12 6.300 0.227 -2.728 1.00 20.14 H new ATOM 0 HD21 LEU A 12 5.458 -0.162 -5.665 1.00 0.31 H new ATOM 0 HD22 LEU A 12 5.422 1.408 -4.828 1.00 0.31 H new ATOM 0 HD23 LEU A 12 6.331 1.231 -6.347 1.00 0.31 H new ATOM 209 N PHE A 13 9.625 1.101 -6.395 1.00 22.03 N ATOM 210 CA PHE A 13 10.235 0.873 -7.699 1.00 22.21 C ATOM 211 C PHE A 13 10.683 2.189 -8.328 1.00 2.10 C ATOM 212 O PHE A 13 11.828 2.610 -8.164 1.00 71.30 O ATOM 213 CB PHE A 13 9.250 0.161 -8.628 1.00 53.14 C ATOM 214 CG PHE A 13 9.003 -1.273 -8.255 1.00 70.31 C ATOM 215 CD1 PHE A 13 7.944 -1.615 -7.429 1.00 71.40 C ATOM 216 CD2 PHE A 13 9.831 -2.279 -8.729 1.00 42.42 C ATOM 217 CE1 PHE A 13 7.715 -2.934 -7.084 1.00 33.22 C ATOM 218 CE2 PHE A 13 9.605 -3.598 -8.388 1.00 33.43 C ATOM 219 CZ PHE A 13 8.547 -3.927 -7.563 1.00 52.10 C ATOM 0 H PHE A 13 8.620 1.274 -6.423 1.00 22.03 H new ATOM 0 HA PHE A 13 11.112 0.242 -7.557 1.00 22.21 H new ATOM 0 HB2 PHE A 13 8.302 0.699 -8.620 1.00 53.14 H new ATOM 0 HB3 PHE A 13 9.631 0.202 -9.648 1.00 53.14 H new ATOM 0 HD1 PHE A 13 7.291 -0.843 -7.051 1.00 71.40 H new ATOM 0 HD2 PHE A 13 10.662 -2.028 -9.372 1.00 42.42 H new ATOM 0 HE1 PHE A 13 6.886 -3.188 -6.440 1.00 33.22 H new ATOM 0 HE2 PHE A 13 10.256 -4.373 -8.766 1.00 33.43 H new ATOM 0 HZ PHE A 13 8.371 -4.958 -7.293 1.00 52.10 H new ATOM 229 N GLY A 14 9.772 2.835 -9.048 1.00 53.44 N ATOM 230 CA GLY A 14 10.092 4.096 -9.692 1.00 12.21 C ATOM 231 C GLY A 14 9.167 5.217 -9.261 1.00 50.23 C ATOM 232 O GLY A 14 9.257 6.336 -9.767 1.00 25.42 O ATOM 0 H GLY A 14 8.817 2.508 -9.197 1.00 53.44 H new ATOM 0 HA2 GLY A 14 11.121 4.369 -9.459 1.00 12.21 H new ATOM 0 HA3 GLY A 14 10.031 3.974 -10.773 1.00 12.21 H new ATOM 236 N LYS A 15 8.271 4.918 -8.327 1.00 22.13 N ATOM 237 CA LYS A 15 7.324 5.908 -7.828 1.00 21.53 C ATOM 238 C LYS A 15 7.635 6.277 -6.381 1.00 13.34 C ATOM 239 O LYS A 15 8.731 6.740 -6.070 1.00 2.32 O ATOM 240 CB LYS A 15 5.894 5.374 -7.935 1.00 4.44 C ATOM 241 CG LYS A 15 5.722 3.977 -7.365 1.00 44.25 C ATOM 242 CD LYS A 15 6.016 2.911 -8.407 1.00 13.20 C ATOM 243 CE LYS A 15 4.736 2.357 -9.015 1.00 4.43 C ATOM 244 NZ LYS A 15 4.941 1.007 -9.606 1.00 75.01 N1+ ATOM 0 H LYS A 15 8.181 3.996 -7.900 1.00 22.13 H new ATOM 0 HA LYS A 15 7.417 6.805 -8.440 1.00 21.53 H new ATOM 0 HB2 LYS A 15 5.221 6.055 -7.414 1.00 4.44 H new ATOM 0 HB3 LYS A 15 5.594 5.369 -8.983 1.00 4.44 H new ATOM 0 HG2 LYS A 15 6.387 3.847 -6.512 1.00 44.25 H new ATOM 0 HG3 LYS A 15 4.703 3.856 -6.996 1.00 44.25 H new ATOM 0 HD2 LYS A 15 6.641 3.333 -9.194 1.00 13.20 H new ATOM 0 HD3 LYS A 15 6.583 2.100 -7.950 1.00 13.20 H new ATOM 0 HE2 LYS A 15 3.963 2.304 -8.248 1.00 4.43 H new ATOM 0 HE3 LYS A 15 4.375 3.039 -9.785 1.00 4.43 H new ATOM 0 HZ1 LYS A 15 4.046 0.665 -10.010 1.00 75.01 H new ATOM 0 HZ2 LYS A 15 5.660 1.062 -10.355 1.00 75.01 H new ATOM 0 HZ3 LYS A 15 5.261 0.349 -8.867 1.00 75.01 H new ATOM 258 N GLY A 16 6.661 6.067 -5.499 1.00 72.42 N ATOM 259 CA GLY A 16 6.851 6.382 -4.096 1.00 14.03 C ATOM 260 C GLY A 16 6.871 5.144 -3.222 1.00 34.25 C ATOM 261 O GLY A 16 7.791 4.331 -3.305 1.00 52.34 O ATOM 0 H GLY A 16 5.745 5.684 -5.732 1.00 72.42 H new ATOM 0 HA2 GLY A 16 7.788 6.926 -3.972 1.00 14.03 H new ATOM 0 HA3 GLY A 16 6.052 7.045 -3.764 1.00 14.03 H new ATOM 265 N GLY A 17 5.854 5.001 -2.377 1.00 54.02 N ATOM 266 CA GLY A 17 5.779 3.851 -1.494 1.00 50.24 C ATOM 267 C GLY A 17 4.382 3.267 -1.421 1.00 54.23 C ATOM 268 O GLY A 17 3.408 3.992 -1.224 1.00 61.11 O ATOM 0 H GLY A 17 5.081 5.661 -2.288 1.00 54.02 H new ATOM 0 HA2 GLY A 17 6.472 3.085 -1.841 1.00 50.24 H new ATOM 0 HA3 GLY A 17 6.100 4.143 -0.494 1.00 50.24 H new TER 272 GLY A 17