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+ 180:sc= 0 (180deg=0) 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+ -119:sc= -0.652 (180deg=-3.72!) USER MOD ----------------------------------------------------------------- HETATM 1 C1 PTL A 1 2.784 -1.344 -1.455 1.00 12.11 C HETATM 2 O1 PTL A 1 2.591 -2.282 -0.681 1.00 5.43 O HETATM 3 C2 PTL A 1 2.093 -0.001 -1.242 1.00 52.33 C HETATM 4 C3 PTL A 1 3.131 1.123 -1.229 1.00 15.34 C HETATM 5 C4 PTL A 1 2.560 2.472 -0.820 1.00 24.11 C HETATM 6 C5 PTL A 1 2.687 2.731 0.652 1.00 42.25 C HETATM 0 H53 PTL A 1 2.150 1.960 1.205 1.00 42.25 H new HETATM 0 H52 PTL A 1 3.740 2.714 0.935 1.00 42.25 H new HETATM 0 H51 PTL A 1 2.263 3.707 0.888 1.00 42.25 H new HETATM 0 H42 PTL A 1 3.073 3.261 -1.369 1.00 24.11 H new HETATM 0 H41 PTL A 1 1.509 2.518 -1.104 1.00 24.11 H new HETATM 0 H32 PTL A 1 3.936 0.855 -0.544 1.00 15.34 H new HETATM 0 H31 PTL A 1 3.573 1.210 -2.222 1.00 15.34 H new HETATM 0 H22 PTL A 1 1.366 0.173 -2.035 1.00 52.33 H new HETATM 0 H21 PTL A 1 1.543 -0.011 -0.301 1.00 52.33 H new ATOM 16 N VAL A 2 3.589 -1.430 -2.509 1.00 73.13 N ATOM 17 CA VAL A 2 4.309 -2.658 -2.823 1.00 32.40 C ATOM 18 C VAL A 2 5.690 -2.666 -2.177 1.00 34.22 C ATOM 19 O VAL A 2 6.337 -3.709 -2.085 1.00 44.54 O ATOM 20 CB VAL A 2 4.465 -2.845 -4.344 1.00 12.31 C ATOM 21 CG1 VAL A 2 5.129 -4.178 -4.653 1.00 52.24 C ATOM 22 CG2 VAL A 2 3.113 -2.740 -5.034 1.00 44.24 C ATOM 0 HA VAL A 2 3.718 -3.482 -2.422 1.00 32.40 H new ATOM 0 HB VAL A 2 5.106 -2.051 -4.727 1.00 12.31 H new ATOM 0 HG11 VAL A 2 5.231 -4.292 -5.732 1.00 52.24 H new ATOM 0 HG12 VAL A 2 6.115 -4.209 -4.190 1.00 52.24 H new ATOM 0 HG13 VAL A 2 4.517 -4.989 -4.258 1.00 52.24 H new ATOM 0 HG21 VAL A 2 3.241 -2.874 -6.108 1.00 44.24 H new ATOM 0 HG22 VAL A 2 2.447 -3.512 -4.649 1.00 44.24 H new ATOM 0 HG23 VAL A 2 2.681 -1.758 -4.840 1.00 44.24 H new ATOM 32 N ALA A 3 6.134 -1.496 -1.729 1.00 61.42 N ATOM 33 CA ALA A 3 7.437 -1.369 -1.089 1.00 2.32 C ATOM 34 C ALA A 3 7.518 -2.230 0.167 1.00 4.31 C ATOM 35 O ALA A 3 8.606 -2.610 0.601 1.00 10.54 O ATOM 36 CB ALA A 3 7.719 0.088 -0.752 1.00 20.04 C ATOM 0 H ALA A 3 5.611 -0.623 -1.798 1.00 61.42 H new ATOM 0 HA ALA A 3 8.194 -1.722 -1.789 1.00 2.32 H new ATOM 0 HB1 ALA A 3 8.695 0.169 -0.274 1.00 20.04 H new ATOM 0 HB2 ALA A 3 7.712 0.681 -1.667 1.00 20.04 H new ATOM 0 HB3 ALA A 3 6.951 0.460 -0.073 1.00 20.04 H new ATOM 42 N ARG A 4 6.362 -2.533 0.747 1.00 74.44 N ATOM 43 CA ARG A 4 6.303 -3.348 1.954 1.00 33.12 C ATOM 44 C ARG A 4 7.005 -4.686 1.742 1.00 20.12 C ATOM 45 O ARG A 4 7.781 -5.132 2.586 1.00 2.11 O ATOM 46 CB ARG A 4 4.848 -3.583 2.366 1.00 22.10 C ATOM 47 CG ARG A 4 4.162 -2.342 2.913 1.00 51.14 C ATOM 48 CD ARG A 4 2.655 -2.407 2.717 1.00 43.42 C ATOM 49 NE ARG A 4 1.931 -1.861 3.861 1.00 14.13 N ATOM 50 CZ ARG A 4 0.636 -2.066 4.077 1.00 21.23 C ATOM 51 NH1 ARG A 4 -0.072 -2.801 3.231 1.00 31.43 N1+ ATOM 52 NH2 ARG A 4 0.048 -1.536 5.142 1.00 74.11 N1+ ATOM 0 H ARG A 4 5.453 -2.226 0.400 1.00 74.44 H new ATOM 0 HA ARG A 4 6.817 -2.810 2.751 1.00 33.12 H new ATOM 0 HB2 ARG A 4 4.289 -3.946 1.504 1.00 22.10 H new ATOM 0 HB3 ARG A 4 4.815 -4.369 3.121 1.00 22.10 H new ATOM 0 HG2 ARG A 4 4.388 -2.238 3.974 1.00 51.14 H new ATOM 0 HG3 ARG A 4 4.557 -1.457 2.415 1.00 51.14 H new ATOM 0 HD2 ARG A 4 2.382 -1.854 1.818 1.00 43.42 H new ATOM 0 HD3 ARG A 4 2.354 -3.443 2.558 1.00 43.42 H new ATOM 0 HE ARG A 4 2.447 -1.291 4.531 1.00 14.13 H new ATOM 0 HH11 ARG A 4 0.377 -3.211 2.412 1.00 31.43 H new ATOM 0 HH12 ARG A 4 -1.066 -2.957 3.399 1.00 31.43 H new ATOM 0 HH21 ARG A 4 0.590 -0.971 5.795 1.00 74.11 H new ATOM 0 HH22 ARG A 4 -0.946 -1.694 5.307 1.00 74.11 H new ATOM 66 N GLY A 5 6.726 -5.322 0.608 1.00 31.34 N ATOM 67 CA GLY A 5 7.338 -6.603 0.306 1.00 2.22 C ATOM 68 C GLY A 5 8.123 -6.579 -0.990 1.00 41.43 C ATOM 69 O GLY A 5 8.208 -7.587 -1.691 1.00 54.02 O ATOM 0 H GLY A 5 6.087 -4.973 -0.107 1.00 31.34 H new ATOM 0 HA2 GLY A 5 8.001 -6.887 1.123 1.00 2.22 H new ATOM 0 HA3 GLY A 5 6.563 -7.367 0.244 1.00 2.22 H new ATOM 73 N TRP A 6 8.697 -5.425 -1.311 1.00 1.33 N ATOM 74 CA TRP A 6 9.478 -5.273 -2.533 1.00 72.14 C ATOM 75 C TRP A 6 10.909 -4.852 -2.217 1.00 34.31 C ATOM 76 O TRP A 6 11.831 -5.666 -2.266 1.00 22.24 O ATOM 77 CB TRP A 6 8.823 -4.245 -3.457 1.00 11.52 C ATOM 78 CG TRP A 6 9.701 -3.826 -4.597 1.00 1.52 C ATOM 79 CD1 TRP A 6 9.730 -2.602 -5.203 1.00 15.03 C ATOM 80 CD2 TRP A 6 10.676 -4.631 -5.268 1.00 43.31 C ATOM 81 NE1 TRP A 6 10.664 -2.598 -6.210 1.00 54.04 N ATOM 82 CE2 TRP A 6 11.259 -3.830 -6.270 1.00 73.33 C ATOM 83 CE3 TRP A 6 11.116 -5.949 -5.119 1.00 54.20 C ATOM 84 CZ2 TRP A 6 12.255 -4.307 -7.118 1.00 23.13 C ATOM 85 CZ3 TRP A 6 12.105 -6.421 -5.961 1.00 55.40 C ATOM 86 CH2 TRP A 6 12.666 -5.601 -6.949 1.00 62.45 C ATOM 0 H TRP A 6 8.636 -4.581 -0.742 1.00 1.33 H new ATOM 0 HA TRP A 6 9.507 -6.239 -3.038 1.00 72.14 H new ATOM 0 HB2 TRP A 6 7.898 -4.662 -3.855 1.00 11.52 H new ATOM 0 HB3 TRP A 6 8.551 -3.365 -2.875 1.00 11.52 H new ATOM 0 HD1 TRP A 6 9.110 -1.761 -4.930 1.00 15.03 H new ATOM 0 HE1 TRP A 6 10.880 -1.806 -6.815 1.00 54.04 H new ATOM 0 HE3 TRP A 6 10.691 -6.588 -4.359 1.00 54.20 H new ATOM 0 HZ2 TRP A 6 12.688 -3.678 -7.882 1.00 23.13 H new ATOM 0 HZ3 TRP A 6 12.451 -7.439 -5.856 1.00 55.40 H new ATOM 0 HH2 TRP A 6 13.439 -5.999 -7.590 1.00 62.45 H new ATOM 97 N LYS A 7 11.087 -3.576 -1.892 1.00 65.33 N ATOM 98 CA LYS A 7 12.406 -3.047 -1.566 1.00 43.10 C ATOM 99 C LYS A 7 12.556 -2.848 -0.061 1.00 73.21 C ATOM 100 O LYS A 7 13.038 -3.733 0.646 1.00 1.24 O ATOM 101 CB LYS A 7 12.640 -1.720 -2.292 1.00 72.10 C ATOM 102 CG LYS A 7 12.981 -1.884 -3.763 1.00 50.41 C ATOM 103 CD LYS A 7 14.162 -2.819 -3.961 1.00 40.20 C ATOM 104 CE LYS A 7 14.743 -2.695 -5.361 1.00 54.24 C ATOM 105 NZ LYS A 7 16.144 -2.192 -5.338 1.00 61.13 N1+ ATOM 0 H LYS A 7 10.334 -2.889 -1.847 1.00 65.33 H new ATOM 0 HA LYS A 7 13.151 -3.771 -1.895 1.00 43.10 H new ATOM 0 HB2 LYS A 7 11.746 -1.103 -2.201 1.00 72.10 H new ATOM 0 HB3 LYS A 7 13.449 -1.183 -1.798 1.00 72.10 H new ATOM 0 HG2 LYS A 7 12.114 -2.273 -4.297 1.00 50.41 H new ATOM 0 HG3 LYS A 7 13.211 -0.910 -4.195 1.00 50.41 H new ATOM 0 HD2 LYS A 7 14.933 -2.593 -3.225 1.00 40.20 H new ATOM 0 HD3 LYS A 7 13.846 -3.848 -3.787 1.00 40.20 H new ATOM 0 HE2 LYS A 7 14.714 -3.667 -5.853 1.00 54.24 H new ATOM 0 HE3 LYS A 7 14.124 -2.020 -5.952 1.00 54.24 H new ATOM 0 HZ1 LYS A 7 16.504 -2.122 -6.311 1.00 61.13 H new ATOM 0 HZ2 LYS A 7 16.169 -1.253 -4.891 1.00 61.13 H new ATOM 0 HZ3 LYS A 7 16.740 -2.849 -4.795 1.00 61.13 H new ATOM 119 N ARG A 8 12.138 -1.683 0.422 1.00 52.43 N ATOM 120 CA ARG A 8 12.225 -1.369 1.843 1.00 42.33 C ATOM 121 C ARG A 8 10.835 -1.271 2.464 1.00 1.34 C ATOM 122 O ARG A 8 10.148 -2.278 2.638 1.00 41.41 O ATOM 123 CB ARG A 8 12.982 -0.056 2.051 1.00 5.02 C ATOM 124 CG ARG A 8 14.465 -0.151 1.731 1.00 4.15 C ATOM 125 CD ARG A 8 15.160 -1.179 2.610 1.00 30.42 C ATOM 126 NE ARG A 8 16.498 -0.747 3.006 1.00 35.02 N ATOM 127 CZ ARG A 8 16.729 0.135 3.972 1.00 52.42 C ATOM 128 NH1 ARG A 8 15.717 0.676 4.637 1.00 70.04 N1+ ATOM 129 NH2 ARG A 8 17.974 0.478 4.274 1.00 4.44 N1+ ATOM 0 H ARG A 8 11.736 -0.941 -0.150 1.00 52.43 H new ATOM 0 HA ARG A 8 12.768 -2.176 2.335 1.00 42.33 H new ATOM 0 HB2 ARG A 8 12.533 0.716 1.426 1.00 5.02 H new ATOM 0 HB3 ARG A 8 12.862 0.263 3.086 1.00 5.02 H new ATOM 0 HG2 ARG A 8 14.596 -0.419 0.683 1.00 4.15 H new ATOM 0 HG3 ARG A 8 14.932 0.824 1.871 1.00 4.15 H new ATOM 0 HD2 ARG A 8 14.559 -1.359 3.501 1.00 30.42 H new ATOM 0 HD3 ARG A 8 15.229 -2.126 2.075 1.00 30.42 H new ATOM 0 HE ARG A 8 17.298 -1.144 2.514 1.00 35.02 H new ATOM 0 HH11 ARG A 8 14.758 0.415 4.407 1.00 70.04 H new ATOM 0 HH12 ARG A 8 15.898 1.353 5.378 1.00 70.04 H new ATOM 0 HH21 ARG A 8 18.755 0.064 3.764 1.00 4.44 H new ATOM 0 HH22 ARG A 8 18.151 1.155 5.016 1.00 4.44 H new ATOM 143 N LYS A 9 10.427 -0.051 2.798 1.00 32.34 N ATOM 144 CA LYS A 9 9.119 0.180 3.400 1.00 11.12 C ATOM 145 C LYS A 9 8.311 1.179 2.578 1.00 72.11 C ATOM 146 O LYS A 9 7.298 0.824 1.973 1.00 23.02 O ATOM 147 CB LYS A 9 9.278 0.693 4.833 1.00 14.22 C ATOM 148 CG LYS A 9 10.601 1.394 5.085 1.00 24.13 C ATOM 149 CD LYS A 9 11.676 0.414 5.527 1.00 14.34 C ATOM 150 CE LYS A 9 11.533 0.057 6.999 1.00 11.40 C ATOM 151 NZ LYS A 9 12.512 -0.985 7.414 1.00 31.04 N1+ ATOM 0 H LYS A 9 10.983 0.793 2.662 1.00 32.34 H new ATOM 0 HA LYS A 9 8.582 -0.768 3.417 1.00 11.12 H new ATOM 0 HB2 LYS A 9 8.463 1.382 5.056 1.00 14.22 H new ATOM 0 HB3 LYS A 9 9.184 -0.146 5.523 1.00 14.22 H new ATOM 0 HG2 LYS A 9 10.923 1.903 4.177 1.00 24.13 H new ATOM 0 HG3 LYS A 9 10.468 2.159 5.850 1.00 24.13 H new ATOM 0 HD2 LYS A 9 11.614 -0.492 4.924 1.00 14.34 H new ATOM 0 HD3 LYS A 9 12.660 0.848 5.351 1.00 14.34 H new ATOM 0 HE2 LYS A 9 11.676 0.952 7.605 1.00 11.40 H new ATOM 0 HE3 LYS A 9 10.521 -0.299 7.190 1.00 11.40 H new ATOM 0 HZ1 LYS A 9 12.383 -1.201 8.423 1.00 31.04 H new ATOM 0 HZ2 LYS A 9 12.360 -1.848 6.853 1.00 31.04 H new ATOM 0 HZ3 LYS A 9 13.479 -0.636 7.256 1.00 31.04 H new ATOM 165 N CYS A 10 8.765 2.427 2.559 1.00 12.00 N ATOM 166 CA CYS A 10 8.084 3.477 1.810 1.00 52.12 C ATOM 167 C CYS A 10 8.364 3.349 0.316 1.00 24.32 C ATOM 168 O CYS A 10 7.464 3.124 -0.493 1.00 13.53 O ATOM 169 CB CYS A 10 8.524 4.855 2.307 1.00 20.32 C ATOM 170 SG CYS A 10 7.315 5.677 3.371 1.00 73.32 S ATOM 0 H CYS A 10 9.602 2.737 3.054 1.00 12.00 H new ATOM 0 HA CYS A 10 7.012 3.366 1.971 1.00 52.12 H new ATOM 0 HB2 CYS A 10 9.461 4.750 2.854 1.00 20.32 H new ATOM 0 HB3 CYS A 10 8.727 5.492 1.446 1.00 20.32 H new ATOM 0 HG CYS A 10 7.779 6.834 3.742 1.00 73.32 H new ATOM 176 N PRO A 11 9.643 3.496 -0.061 1.00 23.54 N ATOM 177 CA PRO A 11 10.072 3.401 -1.459 1.00 42.12 C ATOM 178 C PRO A 11 9.973 1.979 -2.001 1.00 44.31 C ATOM 179 O PRO A 11 10.380 1.022 -1.340 1.00 53.44 O ATOM 180 CB PRO A 11 11.533 3.856 -1.414 1.00 22.35 C ATOM 181 CG PRO A 11 11.978 3.563 -0.022 1.00 54.10 C ATOM 182 CD PRO A 11 10.769 3.764 0.850 1.00 41.43 C ATOM 0 HA PRO A 11 9.445 4.000 -2.119 1.00 42.12 H new ATOM 0 HB2 PRO A 11 12.138 3.319 -2.144 1.00 22.35 H new ATOM 0 HB3 PRO A 11 11.624 4.918 -1.644 1.00 22.35 H new ATOM 0 HG2 PRO A 11 12.354 2.543 0.061 1.00 54.10 H new ATOM 0 HG3 PRO A 11 12.789 4.227 0.276 1.00 54.10 H new ATOM 0 HD2 PRO A 11 10.769 3.082 1.700 1.00 41.43 H new ATOM 0 HD3 PRO A 11 10.728 4.776 1.253 1.00 41.43 H new ATOM 190 N LEU A 12 9.432 1.847 -3.207 1.00 0.10 N ATOM 191 CA LEU A 12 9.280 0.541 -3.839 1.00 24.14 C ATOM 192 C LEU A 12 10.153 0.434 -5.085 1.00 54.33 C ATOM 193 O LEU A 12 11.334 0.099 -5.002 1.00 63.32 O ATOM 194 CB LEU A 12 7.815 0.297 -4.205 1.00 24.42 C ATOM 195 CG LEU A 12 6.996 1.538 -4.558 1.00 13.22 C ATOM 196 CD1 LEU A 12 5.824 1.167 -5.454 1.00 1.42 C ATOM 197 CD2 LEU A 12 6.505 2.230 -3.295 1.00 3.45 C ATOM 0 H LEU A 12 9.091 2.628 -3.767 1.00 0.10 H new ATOM 0 HA LEU A 12 9.601 -0.219 -3.127 1.00 24.14 H new ATOM 0 HB2 LEU A 12 7.782 -0.388 -5.052 1.00 24.42 H new ATOM 0 HB3 LEU A 12 7.331 -0.207 -3.368 1.00 24.42 H new ATOM 0 HG LEU A 12 7.638 2.231 -5.102 1.00 13.22 H new ATOM 0 HD11 LEU A 12 5.252 2.063 -5.695 1.00 1.42 H new ATOM 0 HD12 LEU A 12 6.197 0.717 -6.374 1.00 1.42 H new ATOM 0 HD13 LEU A 12 5.181 0.455 -4.936 1.00 1.42 H new ATOM 0 HD21 LEU A 12 5.924 3.111 -3.566 1.00 3.45 H new ATOM 0 HD22 LEU A 12 5.879 1.544 -2.724 1.00 3.45 H new ATOM 0 HD23 LEU A 12 7.360 2.531 -2.689 1.00 3.45 H new ATOM 209 N PHE A 13 9.563 0.724 -6.240 1.00 52.14 N ATOM 210 CA PHE A 13 10.286 0.662 -7.505 1.00 3.20 C ATOM 211 C PHE A 13 10.808 2.040 -7.901 1.00 4.20 C ATOM 212 O PHE A 13 11.897 2.444 -7.494 1.00 51.23 O ATOM 213 CB PHE A 13 9.381 0.111 -8.608 1.00 70.14 C ATOM 214 CG PHE A 13 8.786 -1.229 -8.282 1.00 65.33 C ATOM 215 CD1 PHE A 13 7.719 -1.334 -7.405 1.00 41.41 C ATOM 216 CD2 PHE A 13 9.296 -2.385 -8.853 1.00 35.05 C ATOM 217 CE1 PHE A 13 7.169 -2.565 -7.103 1.00 64.30 C ATOM 218 CE2 PHE A 13 8.750 -3.619 -8.555 1.00 33.33 C ATOM 219 CZ PHE A 13 7.686 -3.710 -7.678 1.00 2.21 C ATOM 0 H PHE A 13 8.586 1.004 -6.326 1.00 52.14 H new ATOM 0 HA PHE A 13 11.137 -0.006 -7.376 1.00 3.20 H new ATOM 0 HB2 PHE A 13 8.576 0.821 -8.795 1.00 70.14 H new ATOM 0 HB3 PHE A 13 9.955 0.030 -9.531 1.00 70.14 H new ATOM 0 HD1 PHE A 13 7.312 -0.442 -6.952 1.00 41.41 H new ATOM 0 HD2 PHE A 13 10.129 -2.320 -9.538 1.00 35.05 H new ATOM 0 HE1 PHE A 13 6.336 -2.632 -6.419 1.00 64.30 H new ATOM 0 HE2 PHE A 13 9.155 -4.512 -9.007 1.00 33.33 H new ATOM 0 HZ PHE A 13 7.260 -4.674 -7.443 1.00 2.21 H new ATOM 229 N GLY A 14 10.023 2.757 -8.699 1.00 13.52 N ATOM 230 CA GLY A 14 10.422 4.082 -9.138 1.00 30.13 C ATOM 231 C GLY A 14 9.378 5.135 -8.825 1.00 51.43 C ATOM 232 O GLY A 14 9.572 6.317 -9.111 1.00 41.11 O ATOM 0 H GLY A 14 9.118 2.444 -9.050 1.00 13.52 H new ATOM 0 HA2 GLY A 14 11.362 4.353 -8.658 1.00 30.13 H new ATOM 0 HA3 GLY A 14 10.606 4.065 -10.212 1.00 30.13 H new ATOM 236 N LYS A 15 8.265 4.708 -8.238 1.00 24.30 N ATOM 237 CA LYS A 15 7.185 5.622 -7.886 1.00 62.24 C ATOM 238 C LYS A 15 7.513 6.385 -6.607 1.00 30.11 C ATOM 239 O LYS A 15 8.553 7.035 -6.509 1.00 61.53 O ATOM 240 CB LYS A 15 5.874 4.852 -7.712 1.00 23.31 C ATOM 241 CG LYS A 15 5.524 3.971 -8.899 1.00 15.22 C ATOM 242 CD LYS A 15 5.855 2.513 -8.629 1.00 12.14 C ATOM 243 CE LYS A 15 6.155 1.762 -9.917 1.00 33.24 C ATOM 244 NZ LYS A 15 7.339 2.323 -10.623 1.00 42.23 N1+ ATOM 0 H LYS A 15 8.087 3.733 -7.996 1.00 24.30 H new ATOM 0 HA LYS A 15 7.072 6.341 -8.698 1.00 62.24 H new ATOM 0 HB2 LYS A 15 5.942 4.232 -6.818 1.00 23.31 H new ATOM 0 HB3 LYS A 15 5.064 5.563 -7.546 1.00 23.31 H new ATOM 0 HG2 LYS A 15 4.462 4.068 -9.124 1.00 15.22 H new ATOM 0 HG3 LYS A 15 6.069 4.312 -9.779 1.00 15.22 H new ATOM 0 HD2 LYS A 15 6.715 2.451 -7.962 1.00 12.14 H new ATOM 0 HD3 LYS A 15 5.019 2.038 -8.116 1.00 12.14 H new ATOM 0 HE2 LYS A 15 6.331 0.710 -9.691 1.00 33.24 H new ATOM 0 HE3 LYS A 15 5.286 1.806 -10.574 1.00 33.24 H new ATOM 0 HZ1 LYS A 15 7.053 2.665 -11.563 1.00 42.23 H new ATOM 0 HZ2 LYS A 15 7.730 3.113 -10.071 1.00 42.23 H new ATOM 0 HZ3 LYS A 15 8.062 1.583 -10.729 1.00 42.23 H new ATOM 258 N GLY A 16 6.618 6.300 -5.627 1.00 3.22 N ATOM 259 CA GLY A 16 6.832 6.987 -4.366 1.00 70.51 C ATOM 260 C GLY A 16 6.812 6.042 -3.181 1.00 31.30 C ATOM 261 O GLY A 16 7.832 5.448 -2.834 1.00 0.10 O ATOM 0 H GLY A 16 5.749 5.768 -5.684 1.00 3.22 H new ATOM 0 HA2 GLY A 16 7.790 7.506 -4.397 1.00 70.51 H new ATOM 0 HA3 GLY A 16 6.062 7.747 -4.234 1.00 70.51 H new ATOM 265 N GLY A 17 5.646 5.903 -2.556 1.00 63.33 N ATOM 266 CA GLY A 17 5.520 5.024 -1.409 1.00 31.43 C ATOM 267 C GLY A 17 4.297 5.337 -0.570 1.00 73.02 C ATOM 268 O GLY A 17 3.875 6.490 -0.483 1.00 33.03 O ATOM 0 H GLY A 17 4.787 6.384 -2.824 1.00 63.33 H new ATOM 0 HA2 GLY A 17 5.467 3.990 -1.751 1.00 31.43 H new ATOM 0 HA3 GLY A 17 6.413 5.109 -0.790 1.00 31.43 H new TER 272 GLY A 17