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+ 142:sc= -0.284 (180deg=-1.95!) USER MOD ----------------------------------------------------------------- HETATM 1 C1 PTL A 1 2.913 -2.562 0.033 1.00 41.31 C HETATM 2 O1 PTL A 1 3.352 -3.632 0.456 1.00 41.14 O HETATM 3 C2 PTL A 1 2.005 -1.693 0.898 1.00 52.33 C HETATM 4 C3 PTL A 1 2.547 -0.264 0.952 1.00 74.50 C HETATM 5 C4 PTL A 1 3.946 -0.166 1.538 1.00 14.13 C HETATM 6 C5 PTL A 1 4.018 0.772 2.707 1.00 33.31 C HETATM 0 H53 PTL A 1 3.717 1.771 2.391 1.00 33.31 H new HETATM 0 H52 PTL A 1 3.350 0.424 3.494 1.00 33.31 H new HETATM 0 H51 PTL A 1 5.040 0.803 3.086 1.00 33.31 H new HETATM 0 H42 PTL A 1 4.275 -1.157 1.851 1.00 14.13 H new HETATM 0 H41 PTL A 1 4.637 0.169 0.765 1.00 14.13 H new HETATM 0 H32 PTL A 1 2.554 0.151 -0.056 1.00 74.50 H new HETATM 0 H31 PTL A 1 1.870 0.350 1.545 1.00 74.50 H new HETATM 0 H22 PTL A 1 0.994 -1.692 0.492 1.00 52.33 H new HETATM 0 H21 PTL A 1 1.944 -2.106 1.905 1.00 52.33 H new ATOM 16 N VAL A 2 3.189 -2.095 -1.181 1.00 32.55 N ATOM 17 CA VAL A 2 4.045 -2.830 -2.105 1.00 25.35 C ATOM 18 C VAL A 2 5.491 -2.845 -1.621 1.00 71.03 C ATOM 19 O VAL A 2 6.278 -3.707 -2.011 1.00 44.21 O ATOM 20 CB VAL A 2 3.996 -2.221 -3.519 1.00 54.24 C ATOM 21 CG1 VAL A 2 4.991 -2.917 -4.435 1.00 2.12 C ATOM 22 CG2 VAL A 2 2.587 -2.307 -4.086 1.00 23.31 C ATOM 0 HA VAL A 2 3.667 -3.852 -2.143 1.00 25.35 H new ATOM 0 HB VAL A 2 4.274 -1.169 -3.453 1.00 54.24 H new ATOM 0 HG11 VAL A 2 4.942 -2.473 -5.429 1.00 2.12 H new ATOM 0 HG12 VAL A 2 5.998 -2.800 -4.034 1.00 2.12 H new ATOM 0 HG13 VAL A 2 4.747 -3.977 -4.498 1.00 2.12 H new ATOM 0 HG21 VAL A 2 2.570 -1.872 -5.085 1.00 23.31 H new ATOM 0 HG22 VAL A 2 2.279 -3.351 -4.139 1.00 23.31 H new ATOM 0 HG23 VAL A 2 1.901 -1.759 -3.440 1.00 23.31 H new ATOM 32 N ALA A 3 5.834 -1.886 -0.767 1.00 44.32 N ATOM 33 CA ALA A 3 7.184 -1.790 -0.227 1.00 2.01 C ATOM 34 C ALA A 3 7.535 -3.026 0.595 1.00 64.53 C ATOM 35 O ALA A 3 8.640 -3.559 0.490 1.00 12.10 O ATOM 36 CB ALA A 3 7.327 -0.534 0.618 1.00 64.40 C ATOM 0 H ALA A 3 5.195 -1.164 -0.434 1.00 44.32 H new ATOM 0 HA ALA A 3 7.880 -1.732 -1.064 1.00 2.01 H new ATOM 0 HB1 ALA A 3 8.341 -0.476 1.015 1.00 64.40 H new ATOM 0 HB2 ALA A 3 7.127 0.343 0.003 1.00 64.40 H new ATOM 0 HB3 ALA A 3 6.616 -0.568 1.443 1.00 64.40 H new ATOM 42 N ARG A 4 6.589 -3.474 1.413 1.00 14.03 N ATOM 43 CA ARG A 4 6.800 -4.646 2.255 1.00 52.11 C ATOM 44 C ARG A 4 7.038 -5.890 1.404 1.00 73.44 C ATOM 45 O ARG A 4 7.523 -6.909 1.898 1.00 64.24 O ATOM 46 CB ARG A 4 5.595 -4.866 3.171 1.00 53.25 C ATOM 47 CG ARG A 4 5.450 -3.807 4.251 1.00 31.22 C ATOM 48 CD ARG A 4 4.115 -3.086 4.150 1.00 11.34 C ATOM 49 NE ARG A 4 3.576 -2.744 5.463 1.00 24.44 N ATOM 50 CZ ARG A 4 3.140 -3.645 6.337 1.00 42.43 C ATOM 51 NH1 ARG A 4 3.177 -4.935 6.037 1.00 75.04 N1+ ATOM 52 NH2 ARG A 4 2.664 -3.255 7.512 1.00 11.23 N1+ ATOM 0 H ARG A 4 5.669 -3.044 1.511 1.00 14.03 H new ATOM 0 HA ARG A 4 7.685 -4.469 2.866 1.00 52.11 H new ATOM 0 HB2 ARG A 4 4.688 -4.883 2.567 1.00 53.25 H new ATOM 0 HB3 ARG A 4 5.682 -5.845 3.643 1.00 53.25 H new ATOM 0 HG2 ARG A 4 5.540 -4.272 5.233 1.00 31.22 H new ATOM 0 HG3 ARG A 4 6.262 -3.085 4.165 1.00 31.22 H new ATOM 0 HD2 ARG A 4 4.238 -2.177 3.561 1.00 11.34 H new ATOM 0 HD3 ARG A 4 3.402 -3.716 3.619 1.00 11.34 H new ATOM 0 HE ARG A 4 3.532 -1.759 5.724 1.00 24.44 H new ATOM 0 HH11 ARG A 4 3.541 -5.238 5.134 1.00 75.04 H new ATOM 0 HH12 ARG A 4 2.842 -5.625 6.709 1.00 75.04 H new ATOM 0 HH21 ARG A 4 2.632 -2.263 7.745 1.00 11.23 H new ATOM 0 HH22 ARG A 4 2.330 -3.948 8.182 1.00 11.23 H new ATOM 66 N GLY A 5 6.694 -5.801 0.122 1.00 11.04 N ATOM 67 CA GLY A 5 6.878 -6.926 -0.775 1.00 72.03 C ATOM 68 C GLY A 5 7.837 -6.613 -1.907 1.00 13.21 C ATOM 69 O GLY A 5 8.048 -7.439 -2.795 1.00 61.55 O ATOM 0 H GLY A 5 6.291 -4.970 -0.310 1.00 11.04 H new ATOM 0 HA2 GLY A 5 7.253 -7.780 -0.210 1.00 72.03 H new ATOM 0 HA3 GLY A 5 5.913 -7.218 -1.190 1.00 72.03 H new ATOM 73 N TRP A 6 8.416 -5.419 -1.876 1.00 71.53 N ATOM 74 CA TRP A 6 9.357 -4.999 -2.910 1.00 1.42 C ATOM 75 C TRP A 6 10.722 -4.685 -2.308 1.00 51.10 C ATOM 76 O TRP A 6 11.661 -5.472 -2.428 1.00 53.34 O ATOM 77 CB TRP A 6 8.818 -3.773 -3.651 1.00 35.34 C ATOM 78 CG TRP A 6 9.826 -3.141 -4.563 1.00 14.34 C ATOM 79 CD1 TRP A 6 9.996 -1.807 -4.795 1.00 2.25 C ATOM 80 CD2 TRP A 6 10.799 -3.818 -5.365 1.00 3.25 C ATOM 81 NE1 TRP A 6 11.017 -1.613 -5.694 1.00 25.22 N ATOM 82 CE2 TRP A 6 11.526 -2.830 -6.058 1.00 73.22 C ATOM 83 CE3 TRP A 6 11.129 -5.161 -5.564 1.00 14.51 C ATOM 84 CZ2 TRP A 6 12.560 -3.147 -6.934 1.00 60.34 C ATOM 85 CZ3 TRP A 6 12.155 -5.473 -6.434 1.00 50.44 C ATOM 86 CH2 TRP A 6 12.862 -4.470 -7.110 1.00 73.15 C ATOM 0 H TRP A 6 8.252 -4.724 -1.147 1.00 71.53 H new ATOM 0 HA TRP A 6 9.473 -5.820 -3.617 1.00 1.42 H new ATOM 0 HB2 TRP A 6 7.944 -4.064 -4.233 1.00 35.34 H new ATOM 0 HB3 TRP A 6 8.484 -3.034 -2.922 1.00 35.34 H new ATOM 0 HD1 TRP A 6 9.414 -1.020 -4.339 1.00 2.25 H new ATOM 0 HE1 TRP A 6 11.343 -0.708 -6.035 1.00 25.22 H new ATOM 0 HE3 TRP A 6 10.591 -5.941 -5.046 1.00 14.51 H new ATOM 0 HZ2 TRP A 6 13.105 -2.375 -7.457 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 12.417 -6.508 -6.596 1.00 50.44 H new ATOM 0 HH2 TRP A 6 13.660 -4.746 -7.783 1.00 73.15 H new ATOM 97 N LYS A 7 10.826 -3.530 -1.659 1.00 60.20 N ATOM 98 CA LYS A 7 12.077 -3.113 -1.037 1.00 24.24 C ATOM 99 C LYS A 7 11.923 -3.011 0.478 1.00 25.31 C ATOM 100 O LYS A 7 12.103 -3.993 1.196 1.00 34.35 O ATOM 101 CB LYS A 7 12.529 -1.766 -1.606 1.00 1.14 C ATOM 102 CG LYS A 7 13.079 -1.857 -3.019 1.00 31.40 C ATOM 103 CD LYS A 7 14.190 -2.890 -3.119 1.00 3.45 C ATOM 104 CE LYS A 7 14.923 -2.793 -4.449 1.00 15.41 C ATOM 105 NZ LYS A 7 16.353 -2.420 -4.267 1.00 42.15 N1+ ATOM 0 H LYS A 7 10.059 -2.866 -1.550 1.00 60.20 H new ATOM 0 HA LYS A 7 12.833 -3.866 -1.258 1.00 24.24 H new ATOM 0 HB2 LYS A 7 11.685 -1.076 -1.597 1.00 1.14 H new ATOM 0 HB3 LYS A 7 13.293 -1.344 -0.954 1.00 1.14 H new ATOM 0 HG2 LYS A 7 12.275 -2.118 -3.707 1.00 31.40 H new ATOM 0 HG3 LYS A 7 13.458 -0.882 -3.326 1.00 31.40 H new ATOM 0 HD2 LYS A 7 14.897 -2.746 -2.302 1.00 3.45 H new ATOM 0 HD3 LYS A 7 13.770 -3.890 -3.006 1.00 3.45 H new ATOM 0 HE2 LYS A 7 14.860 -3.749 -4.969 1.00 15.41 H new ATOM 0 HE3 LYS A 7 14.432 -2.053 -5.081 1.00 15.41 H new ATOM 0 HZ1 LYS A 7 16.818 -2.364 -5.196 1.00 42.15 H new ATOM 0 HZ2 LYS A 7 16.413 -1.496 -3.793 1.00 42.15 H new ATOM 0 HZ3 LYS A 7 16.828 -3.139 -3.685 1.00 42.15 H new ATOM 119 N ARG A 8 11.590 -1.816 0.955 1.00 23.12 N ATOM 120 CA ARG A 8 11.412 -1.587 2.383 1.00 24.12 C ATOM 121 C ARG A 8 10.006 -1.071 2.681 1.00 63.44 C ATOM 122 O ARG A 8 9.027 -1.807 2.572 1.00 52.14 O ATOM 123 CB ARG A 8 12.452 -0.588 2.894 1.00 24.11 C ATOM 124 CG ARG A 8 13.871 -1.133 2.894 1.00 10.14 C ATOM 125 CD ARG A 8 13.994 -2.365 3.777 1.00 33.01 C ATOM 126 NE ARG A 8 13.536 -2.112 5.140 1.00 45.23 N ATOM 127 CZ ARG A 8 13.327 -3.070 6.036 1.00 25.12 C ATOM 128 NH1 ARG A 8 13.536 -4.338 5.714 1.00 14.55 N1+ ATOM 129 NH2 ARG A 8 12.910 -2.759 7.257 1.00 43.22 N1+ ATOM 0 H ARG A 8 11.438 -0.992 0.373 1.00 23.12 H new ATOM 0 HA ARG A 8 11.548 -2.538 2.897 1.00 24.12 H new ATOM 0 HB2 ARG A 8 12.416 0.309 2.276 1.00 24.11 H new ATOM 0 HB3 ARG A 8 12.187 -0.287 3.908 1.00 24.11 H new ATOM 0 HG2 ARG A 8 14.166 -1.383 1.875 1.00 10.14 H new ATOM 0 HG3 ARG A 8 14.558 -0.363 3.244 1.00 10.14 H new ATOM 0 HD2 ARG A 8 13.413 -3.180 3.345 1.00 33.01 H new ATOM 0 HD3 ARG A 8 15.033 -2.692 3.799 1.00 33.01 H new ATOM 0 HE ARG A 8 13.367 -1.146 5.420 1.00 45.23 H new ATOM 0 HH11 ARG A 8 13.858 -4.580 4.777 1.00 14.55 H new ATOM 0 HH12 ARG A 8 13.375 -5.072 6.403 1.00 14.55 H new ATOM 0 HH21 ARG A 8 12.750 -1.783 7.508 1.00 43.22 H new ATOM 0 HH22 ARG A 8 12.750 -3.496 7.944 1.00 43.22 H new ATOM 143 N LYS A 9 9.916 0.200 3.057 1.00 65.42 N ATOM 144 CA LYS A 9 8.632 0.817 3.369 1.00 30.41 C ATOM 145 C LYS A 9 8.413 2.072 2.531 1.00 74.13 C ATOM 146 O LYS A 9 7.516 2.117 1.687 1.00 5.04 O ATOM 147 CB LYS A 9 8.559 1.166 4.858 1.00 64.42 C ATOM 148 CG LYS A 9 9.919 1.375 5.501 1.00 72.44 C ATOM 149 CD LYS A 9 10.486 0.072 6.040 1.00 20.40 C ATOM 150 CE LYS A 9 10.138 -0.122 7.508 1.00 61.31 C ATOM 151 NZ LYS A 9 9.652 -1.502 7.785 1.00 3.22 N1+ ATOM 0 H LYS A 9 10.718 0.823 3.153 1.00 65.42 H new ATOM 0 HA LYS A 9 7.846 0.101 3.131 1.00 30.41 H new ATOM 0 HB2 LYS A 9 7.965 2.072 4.982 1.00 64.42 H new ATOM 0 HB3 LYS A 9 8.036 0.367 5.385 1.00 64.42 H new ATOM 0 HG2 LYS A 9 10.608 1.798 4.769 1.00 72.44 H new ATOM 0 HG3 LYS A 9 9.832 2.098 6.312 1.00 72.44 H new ATOM 0 HD2 LYS A 9 10.096 -0.764 5.459 1.00 20.40 H new ATOM 0 HD3 LYS A 9 11.569 0.067 5.918 1.00 20.40 H new ATOM 0 HE2 LYS A 9 11.017 0.083 8.120 1.00 61.31 H new ATOM 0 HE3 LYS A 9 9.372 0.598 7.798 1.00 61.31 H new ATOM 0 HZ1 LYS A 9 9.425 -1.594 8.796 1.00 3.22 H new ATOM 0 HZ2 LYS A 9 8.799 -1.689 7.221 1.00 3.22 H new ATOM 0 HZ3 LYS A 9 10.392 -2.188 7.532 1.00 3.22 H new ATOM 165 N CYS A 10 9.237 3.087 2.766 1.00 53.41 N ATOM 166 CA CYS A 10 9.132 4.343 2.032 1.00 51.12 C ATOM 167 C CYS A 10 9.566 4.161 0.580 1.00 12.44 C ATOM 168 O CYS A 10 8.796 4.379 -0.355 1.00 61.30 O ATOM 169 CB CYS A 10 9.986 5.421 2.700 1.00 0.34 C ATOM 170 SG CYS A 10 9.029 6.685 3.572 1.00 73.41 S ATOM 0 H CYS A 10 9.985 3.065 3.459 1.00 53.41 H new ATOM 0 HA CYS A 10 8.088 4.657 2.045 1.00 51.12 H new ATOM 0 HB2 CYS A 10 10.667 4.945 3.405 1.00 0.34 H new ATOM 0 HB3 CYS A 10 10.601 5.905 1.941 1.00 0.34 H new ATOM 0 HG CYS A 10 9.839 7.551 4.106 1.00 73.41 H new ATOM 176 N PRO A 11 10.829 3.753 0.387 1.00 70.21 N ATOM 177 CA PRO A 11 11.394 3.534 -0.948 1.00 44.13 C ATOM 178 C PRO A 11 10.791 2.318 -1.640 1.00 73.35 C ATOM 179 O PRO A 11 10.799 1.213 -1.095 1.00 71.32 O ATOM 180 CB PRO A 11 12.882 3.310 -0.671 1.00 74.10 C ATOM 181 CG PRO A 11 12.934 2.801 0.730 1.00 62.35 C ATOM 182 CD PRO A 11 11.802 3.475 1.456 1.00 75.53 C ATOM 0 HA PRO A 11 11.193 4.370 -1.618 1.00 44.13 H new ATOM 0 HB2 PRO A 11 13.311 2.592 -1.369 1.00 74.10 H new ATOM 0 HB3 PRO A 11 13.448 4.235 -0.777 1.00 74.10 H new ATOM 0 HG2 PRO A 11 12.824 1.717 0.756 1.00 62.35 H new ATOM 0 HG3 PRO A 11 13.891 3.036 1.196 1.00 62.35 H new ATOM 0 HD2 PRO A 11 11.379 2.831 2.227 1.00 75.53 H new ATOM 0 HD3 PRO A 11 12.129 4.390 1.949 1.00 75.53 H new ATOM 190 N LEU A 12 10.269 2.525 -2.844 1.00 64.42 N ATOM 191 CA LEU A 12 9.662 1.443 -3.612 1.00 42.11 C ATOM 192 C LEU A 12 10.363 1.270 -4.957 1.00 11.35 C ATOM 193 O LEU A 12 11.566 1.014 -5.012 1.00 54.05 O ATOM 194 CB LEU A 12 8.174 1.721 -3.832 1.00 72.21 C ATOM 195 CG LEU A 12 7.328 0.528 -4.279 1.00 31.31 C ATOM 196 CD1 LEU A 12 7.034 -0.389 -3.101 1.00 72.54 C ATOM 197 CD2 LEU A 12 6.034 1.004 -4.922 1.00 55.34 C ATOM 0 H LEU A 12 10.254 3.432 -3.310 1.00 64.42 H new ATOM 0 HA LEU A 12 9.773 0.520 -3.044 1.00 42.11 H new ATOM 0 HB2 LEU A 12 7.756 2.110 -2.903 1.00 72.21 H new ATOM 0 HB3 LEU A 12 8.078 2.509 -4.579 1.00 72.21 H new ATOM 0 HG LEU A 12 7.893 -0.037 -5.021 1.00 31.31 H new ATOM 0 HD11 LEU A 12 6.431 -1.232 -3.438 1.00 72.54 H new ATOM 0 HD12 LEU A 12 7.971 -0.757 -2.684 1.00 72.54 H new ATOM 0 HD13 LEU A 12 6.489 0.164 -2.336 1.00 72.54 H new ATOM 0 HD21 LEU A 12 5.444 0.142 -5.234 1.00 55.34 H new ATOM 0 HD22 LEU A 12 5.465 1.592 -4.202 1.00 55.34 H new ATOM 0 HD23 LEU A 12 6.265 1.620 -5.791 1.00 55.34 H new ATOM 209 N PHE A 13 9.603 1.414 -6.037 1.00 43.11 N ATOM 210 CA PHE A 13 10.150 1.274 -7.381 1.00 24.13 C ATOM 211 C PHE A 13 10.617 2.624 -7.921 1.00 55.12 C ATOM 212 O PHE A 13 11.590 3.196 -7.432 1.00 61.42 O ATOM 213 CB PHE A 13 9.105 0.670 -8.320 1.00 43.35 C ATOM 214 CG PHE A 13 8.826 -0.781 -8.054 1.00 20.33 C ATOM 215 CD1 PHE A 13 7.771 -1.160 -7.239 1.00 4.43 C ATOM 216 CD2 PHE A 13 9.620 -1.768 -8.617 1.00 23.05 C ATOM 217 CE1 PHE A 13 7.512 -2.494 -6.991 1.00 11.32 C ATOM 218 CE2 PHE A 13 9.365 -3.104 -8.373 1.00 14.22 C ATOM 219 CZ PHE A 13 8.310 -3.468 -7.558 1.00 1.25 C ATOM 0 H PHE A 13 8.606 1.628 -6.008 1.00 43.11 H new ATOM 0 HA PHE A 13 11.010 0.606 -7.329 1.00 24.13 H new ATOM 0 HB2 PHE A 13 8.176 1.233 -8.227 1.00 43.35 H new ATOM 0 HB3 PHE A 13 9.445 0.783 -9.349 1.00 43.35 H new ATOM 0 HD1 PHE A 13 7.144 -0.403 -6.792 1.00 4.43 H new ATOM 0 HD2 PHE A 13 10.447 -1.490 -9.253 1.00 23.05 H new ATOM 0 HE1 PHE A 13 6.686 -2.775 -6.354 1.00 11.32 H new ATOM 0 HE2 PHE A 13 9.990 -3.863 -8.819 1.00 14.22 H new ATOM 0 HZ PHE A 13 8.110 -4.512 -7.365 1.00 1.25 H new ATOM 229 N GLY A 14 9.916 3.124 -8.933 1.00 1.51 N ATOM 230 CA GLY A 14 10.272 4.400 -9.524 1.00 22.22 C ATOM 231 C GLY A 14 9.100 5.359 -9.586 1.00 50.10 C ATOM 232 O GLY A 14 9.091 6.291 -10.391 1.00 34.11 O ATOM 0 H GLY A 14 9.107 2.668 -9.355 1.00 1.51 H new ATOM 0 HA2 GLY A 14 11.077 4.853 -8.945 1.00 22.22 H new ATOM 0 HA3 GLY A 14 10.656 4.236 -10.531 1.00 22.22 H new ATOM 236 N LYS A 15 8.104 5.129 -8.736 1.00 22.24 N ATOM 237 CA LYS A 15 6.920 5.979 -8.697 1.00 31.40 C ATOM 238 C LYS A 15 6.755 6.619 -7.322 1.00 10.12 C ATOM 239 O LYS A 15 7.125 7.774 -7.116 1.00 35.01 O ATOM 240 CB LYS A 15 5.672 5.165 -9.046 1.00 0.04 C ATOM 241 CG LYS A 15 5.958 3.698 -9.317 1.00 24.42 C ATOM 242 CD LYS A 15 6.026 2.896 -8.028 1.00 72.25 C ATOM 243 CE LYS A 15 4.672 2.836 -7.338 1.00 23.45 C ATOM 244 NZ LYS A 15 4.117 1.454 -7.323 1.00 0.13 N1+ ATOM 0 H LYS A 15 8.094 4.361 -8.065 1.00 22.24 H new ATOM 0 HA LYS A 15 7.047 6.772 -9.434 1.00 31.40 H new ATOM 0 HB2 LYS A 15 4.958 5.242 -8.226 1.00 0.04 H new ATOM 0 HB3 LYS A 15 5.197 5.602 -9.924 1.00 0.04 H new ATOM 0 HG2 LYS A 15 5.180 3.288 -9.961 1.00 24.42 H new ATOM 0 HG3 LYS A 15 6.901 3.604 -9.856 1.00 24.42 H new ATOM 0 HD2 LYS A 15 6.370 1.885 -8.245 1.00 72.25 H new ATOM 0 HD3 LYS A 15 6.758 3.345 -7.357 1.00 72.25 H new ATOM 0 HE2 LYS A 15 4.770 3.199 -6.315 1.00 23.45 H new ATOM 0 HE3 LYS A 15 3.975 3.502 -7.847 1.00 23.45 H new ATOM 0 HZ1 LYS A 15 3.636 1.283 -6.417 1.00 0.13 H new ATOM 0 HZ2 LYS A 15 3.437 1.344 -8.102 1.00 0.13 H new ATOM 0 HZ3 LYS A 15 4.890 0.768 -7.439 1.00 0.13 H new ATOM 258 N GLY A 16 6.197 5.860 -6.383 1.00 75.03 N ATOM 259 CA GLY A 16 5.994 6.370 -5.040 1.00 45.24 C ATOM 260 C GLY A 16 6.660 5.508 -3.986 1.00 34.15 C ATOM 261 O GLY A 16 7.884 5.404 -3.941 1.00 32.22 O ATOM 0 H GLY A 16 5.882 4.901 -6.529 1.00 75.03 H new ATOM 0 HA2 GLY A 16 6.387 7.385 -4.977 1.00 45.24 H new ATOM 0 HA3 GLY A 16 4.925 6.429 -4.835 1.00 45.24 H new ATOM 265 N GLY A 17 5.850 4.888 -3.132 1.00 3.42 N ATOM 266 CA GLY A 17 6.386 4.040 -2.084 1.00 4.53 C ATOM 267 C GLY A 17 6.031 4.540 -0.697 1.00 14.22 C ATOM 268 O GLY A 17 4.927 4.302 -0.208 1.00 42.13 O ATOM 0 H GLY A 17 4.833 4.958 -3.148 1.00 3.42 H new ATOM 0 HA2 GLY A 17 6.005 3.026 -2.210 1.00 4.53 H new ATOM 0 HA3 GLY A 17 7.470 3.988 -2.182 1.00 4.53 H new TER 272 GLY A 17