USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 138 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 150:sc= -0.109 (180deg=-0.695) USER MOD Single : A 13 ASN : amide:sc= -0.0907 X(o=-0.091,f=0.21) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N TYR A 4 1.108 -4.119 -9.543 1.00 41.03 N ATOM 43 CA TYR A 4 0.696 -5.491 -9.813 1.00 72.30 C ATOM 44 C TYR A 4 0.265 -5.655 -11.267 1.00 40.25 C ATOM 45 O TYR A 4 -0.077 -4.682 -11.940 1.00 50.51 O ATOM 46 CB TYR A 4 -0.449 -5.894 -8.882 1.00 70.31 C ATOM 47 CG TYR A 4 -0.232 -5.485 -7.443 1.00 23.12 C ATOM 48 CD1 TYR A 4 0.524 -6.273 -6.583 1.00 1.52 C ATOM 49 CD2 TYR A 4 -0.783 -4.312 -6.943 1.00 3.14 C ATOM 50 CE1 TYR A 4 0.725 -5.903 -5.267 1.00 32.12 C ATOM 51 CE2 TYR A 4 -0.586 -3.934 -5.629 1.00 10.14 C ATOM 52 CZ TYR A 4 0.168 -4.733 -4.795 1.00 2.24 C ATOM 53 OH TYR A 4 0.365 -4.360 -3.485 1.00 22.54 O ATOM 0 HA TYR A 4 1.551 -6.142 -9.631 1.00 72.30 H new ATOM 0 HB2 TYR A 4 -1.374 -5.445 -9.243 1.00 70.31 H new ATOM 0 HB3 TYR A 4 -0.580 -6.975 -8.928 1.00 70.31 H new ATOM 0 HD1 TYR A 4 0.962 -7.190 -6.950 1.00 1.52 H new ATOM 0 HD2 TYR A 4 -1.376 -3.685 -7.593 1.00 3.14 H new ATOM 0 HE1 TYR A 4 1.315 -6.527 -4.612 1.00 32.12 H new ATOM 0 HE2 TYR A 4 -1.020 -3.018 -5.257 1.00 10.14 H new ATOM 0 HH TYR A 4 -0.093 -3.511 -3.314 1.00 22.54 H new ATOM 63 N THR A 5 0.284 -6.894 -11.748 1.00 34.44 N ATOM 64 CA THR A 5 -0.104 -7.188 -13.122 1.00 1.34 C ATOM 65 C THR A 5 -1.621 -7.196 -13.275 1.00 65.41 C ATOM 66 O THR A 5 -2.341 -7.664 -12.393 1.00 5.02 O ATOM 67 CB THR A 5 0.455 -8.546 -13.585 1.00 44.13 C ATOM 68 OG1 THR A 5 1.887 -8.521 -13.558 1.00 71.23 O ATOM 69 CG2 THR A 5 -0.025 -8.878 -14.990 1.00 43.21 C ATOM 0 H THR A 5 0.564 -7.711 -11.206 1.00 34.44 H new ATOM 0 HA THR A 5 0.317 -6.399 -13.745 1.00 1.34 H new ATOM 0 HB THR A 5 0.092 -9.315 -12.903 1.00 44.13 H new ATOM 0 HG1 THR A 5 2.235 -9.389 -13.852 1.00 71.23 H new ATOM 0 HG21 THR A 5 0.383 -9.842 -15.296 1.00 43.21 H new ATOM 0 HG22 THR A 5 -1.114 -8.925 -15.001 1.00 43.21 H new ATOM 0 HG23 THR A 5 0.312 -8.106 -15.682 1.00 43.21 H new ATOM 77 N ARG A 6 -2.100 -6.677 -14.401 1.00 24.31 N ATOM 78 CA ARG A 6 -3.532 -6.625 -14.669 1.00 64.23 C ATOM 79 C ARG A 6 -3.825 -6.970 -16.127 1.00 25.35 C ATOM 80 O ARG A 6 -2.933 -6.938 -16.975 1.00 4.21 O ATOM 81 CB ARG A 6 -4.083 -5.236 -14.342 1.00 72.33 C ATOM 82 CG ARG A 6 -5.039 -5.223 -13.160 1.00 63.23 C ATOM 83 CD ARG A 6 -6.477 -5.443 -13.604 1.00 25.52 C ATOM 84 NE ARG A 6 -7.417 -5.321 -12.493 1.00 42.11 N ATOM 85 CZ ARG A 6 -7.601 -6.266 -11.578 1.00 63.32 C ATOM 86 NH1 ARG A 6 -6.912 -7.397 -11.641 1.00 60.53 N ATOM 87 NH2 ARG A 6 -8.475 -6.081 -10.597 1.00 43.22 N ATOM 0 H ARG A 6 -1.518 -6.287 -15.142 1.00 24.31 H new ATOM 0 HA ARG A 6 -4.023 -7.362 -14.033 1.00 64.23 H new ATOM 0 HB2 ARG A 6 -3.251 -4.564 -14.133 1.00 72.33 H new ATOM 0 HB3 ARG A 6 -4.597 -4.843 -15.219 1.00 72.33 H new ATOM 0 HG2 ARG A 6 -4.753 -6.000 -12.451 1.00 63.23 H new ATOM 0 HG3 ARG A 6 -4.960 -4.270 -12.637 1.00 63.23 H new ATOM 0 HD2 ARG A 6 -6.733 -4.718 -14.377 1.00 25.52 H new ATOM 0 HD3 ARG A 6 -6.571 -6.432 -14.052 1.00 25.52 H new ATOM 0 HE ARG A 6 -7.962 -4.463 -12.415 1.00 42.11 H new ATOM 0 HH11 ARG A 6 -6.239 -7.543 -12.393 1.00 60.53 H new ATOM 0 HH12 ARG A 6 -7.055 -8.121 -10.937 1.00 60.53 H new ATOM 0 HH21 ARG A 6 -9.007 -5.212 -10.545 1.00 43.22 H new ATOM 0 HH22 ARG A 6 -8.615 -6.808 -9.895 1.00 43.22 H new ATOM 101 N CYS A 7 -5.080 -7.301 -16.410 1.00 22.41 N ATOM 102 CA CYS A 7 -5.491 -7.654 -17.763 1.00 53.24 C ATOM 103 C CYS A 7 -6.999 -7.489 -17.934 1.00 2.11 C ATOM 104 O CYS A 7 -7.731 -7.336 -16.956 1.00 51.43 O ATOM 105 CB CYS A 7 -5.085 -9.094 -18.084 1.00 12.42 C ATOM 106 SG CYS A 7 -4.691 -9.382 -19.839 1.00 3.12 S ATOM 0 H CYS A 7 -5.830 -7.332 -15.720 1.00 22.41 H new ATOM 0 HA CYS A 7 -4.988 -6.979 -18.456 1.00 53.24 H new ATOM 0 HB2 CYS A 7 -4.217 -9.359 -17.480 1.00 12.42 H new ATOM 0 HB3 CYS A 7 -5.894 -9.762 -17.790 1.00 12.42 H new ATOM 111 N TRP A 8 -7.454 -7.522 -19.181 1.00 12.11 N ATOM 112 CA TRP A 8 -8.874 -7.376 -19.480 1.00 34.52 C ATOM 113 C TRP A 8 -9.161 -7.716 -20.938 1.00 74.41 C ATOM 114 O TRP A 8 -8.243 -7.866 -21.744 1.00 4.11 O ATOM 115 CB TRP A 8 -9.337 -5.951 -19.175 1.00 14.11 C ATOM 116 CG TRP A 8 -8.723 -4.922 -20.074 1.00 43.43 C ATOM 117 CD1 TRP A 8 -9.229 -4.457 -21.255 1.00 31.33 C ATOM 118 CD2 TRP A 8 -7.486 -4.231 -19.867 1.00 22.12 C ATOM 119 NE1 TRP A 8 -8.381 -3.520 -21.793 1.00 53.44 N ATOM 120 CE2 TRP A 8 -7.305 -3.362 -20.961 1.00 31.22 C ATOM 121 CE3 TRP A 8 -6.514 -4.260 -18.863 1.00 35.54 C ATOM 122 CZ2 TRP A 8 -6.192 -2.533 -21.077 1.00 34.33 C ATOM 123 CZ3 TRP A 8 -5.411 -3.437 -18.979 1.00 64.43 C ATOM 124 CH2 TRP A 8 -5.257 -2.583 -20.079 1.00 51.21 C ATOM 0 H TRP A 8 -6.861 -7.648 -20.001 1.00 12.11 H new ATOM 0 HA TRP A 8 -9.426 -8.072 -18.849 1.00 34.52 H new ATOM 0 HB2 TRP A 8 -10.422 -5.902 -19.266 1.00 14.11 H new ATOM 0 HB3 TRP A 8 -9.093 -5.711 -18.140 1.00 14.11 H new ATOM 0 HD1 TRP A 8 -10.159 -4.779 -21.700 1.00 31.33 H new ATOM 0 HE1 TRP A 8 -8.529 -3.022 -22.671 1.00 53.44 H new ATOM 0 HE3 TRP A 8 -6.624 -4.915 -18.011 1.00 35.54 H new ATOM 0 HZ2 TRP A 8 -6.071 -1.874 -21.924 1.00 34.33 H new ATOM 0 HZ3 TRP A 8 -4.654 -3.452 -18.209 1.00 64.43 H new ATOM 0 HH2 TRP A 8 -4.383 -1.952 -20.141 1.00 51.21 H new ATOM 135 N LYS A 9 -10.442 -7.837 -21.272 1.00 62.31 N ATOM 136 CA LYS A 9 -10.851 -8.158 -22.634 1.00 63.23 C ATOM 137 C LYS A 9 -10.958 -6.895 -23.482 1.00 53.40 C ATOM 138 O LYS A 9 -11.596 -5.920 -23.083 1.00 43.22 O ATOM 139 CB LYS A 9 -12.192 -8.895 -22.626 1.00 22.20 C ATOM 140 CG LYS A 9 -12.120 -10.282 -22.011 1.00 21.04 C ATOM 141 CD LYS A 9 -13.449 -10.689 -21.396 1.00 64.01 C ATOM 142 CE LYS A 9 -14.131 -11.776 -22.213 1.00 23.13 C ATOM 143 NZ LYS A 9 -13.295 -13.005 -22.307 1.00 35.41 N ATOM 0 H LYS A 9 -11.215 -7.717 -20.617 1.00 62.31 H new ATOM 0 HA LYS A 9 -10.091 -8.805 -23.072 1.00 63.23 H new ATOM 0 HB2 LYS A 9 -12.921 -8.300 -22.076 1.00 22.20 H new ATOM 0 HB3 LYS A 9 -12.557 -8.979 -23.650 1.00 22.20 H new ATOM 0 HG2 LYS A 9 -11.835 -11.005 -22.775 1.00 21.04 H new ATOM 0 HG3 LYS A 9 -11.343 -10.302 -21.247 1.00 21.04 H new ATOM 0 HD2 LYS A 9 -13.287 -11.045 -20.379 1.00 64.01 H new ATOM 0 HD3 LYS A 9 -14.102 -9.819 -21.329 1.00 64.01 H new ATOM 0 HE2 LYS A 9 -15.091 -12.023 -21.759 1.00 23.13 H new ATOM 0 HE3 LYS A 9 -14.339 -11.401 -23.215 1.00 23.13 H new ATOM 0 HZ1 LYS A 9 -13.911 -13.838 -22.392 1.00 35.41 H new ATOM 0 HZ2 LYS A 9 -12.680 -12.943 -23.143 1.00 35.41 H new ATOM 0 HZ3 LYS A 9 -12.709 -13.093 -21.452 1.00 35.41 H new ATOM 157 N VAL A 10 -10.332 -6.919 -24.654 1.00 52.24 N ATOM 158 CA VAL A 10 -10.360 -5.776 -25.560 1.00 20.24 C ATOM 159 C VAL A 10 -11.145 -6.098 -26.826 1.00 51.53 C ATOM 160 O VAL A 10 -11.417 -7.260 -27.123 1.00 23.23 O ATOM 161 CB VAL A 10 -8.937 -5.334 -25.949 1.00 61.02 C ATOM 162 CG1 VAL A 10 -8.937 -3.888 -26.421 1.00 12.12 C ATOM 163 CG2 VAL A 10 -7.982 -5.522 -24.780 1.00 12.01 C ATOM 0 H VAL A 10 -9.799 -7.717 -24.999 1.00 52.24 H new ATOM 0 HA VAL A 10 -10.852 -4.962 -25.028 1.00 20.24 H new ATOM 0 HB VAL A 10 -8.594 -5.960 -26.773 1.00 61.02 H new ATOM 0 HG11 VAL A 10 -7.923 -3.594 -26.691 1.00 12.12 H new ATOM 0 HG12 VAL A 10 -9.588 -3.789 -27.290 1.00 12.12 H new ATOM 0 HG13 VAL A 10 -9.300 -3.244 -25.620 1.00 12.12 H new ATOM 0 HG21 VAL A 10 -6.981 -5.205 -25.073 1.00 12.01 H new ATOM 0 HG22 VAL A 10 -8.320 -4.923 -23.934 1.00 12.01 H new ATOM 0 HG23 VAL A 10 -7.960 -6.574 -24.494 1.00 12.01 H new ATOM 173 N GLY A 11 -11.507 -5.058 -27.571 1.00 53.55 N ATOM 174 CA GLY A 11 -12.258 -5.250 -28.799 1.00 1.24 C ATOM 175 C GLY A 11 -11.490 -6.056 -29.828 1.00 12.25 C ATOM 176 O GLY A 11 -10.671 -6.905 -29.476 1.00 11.24 O ATOM 0 H GLY A 11 -11.294 -4.086 -27.347 1.00 53.55 H new ATOM 0 HA2 GLY A 11 -13.196 -5.756 -28.572 1.00 1.24 H new ATOM 0 HA3 GLY A 11 -12.514 -4.278 -29.221 1.00 1.24 H new ATOM 180 N ARG A 12 -11.756 -5.791 -31.103 1.00 32.35 N ATOM 181 CA ARG A 12 -11.086 -6.501 -32.186 1.00 12.32 C ATOM 182 C ARG A 12 -9.617 -6.098 -32.273 1.00 10.33 C ATOM 183 O ARG A 12 -9.229 -5.312 -33.136 1.00 62.44 O ATOM 184 CB ARG A 12 -11.783 -6.217 -33.518 1.00 35.34 C ATOM 185 CG ARG A 12 -11.262 -7.061 -34.670 1.00 11.34 C ATOM 186 CD ARG A 12 -10.803 -6.194 -35.831 1.00 42.34 C ATOM 187 NE ARG A 12 -11.863 -5.309 -36.307 1.00 73.52 N ATOM 188 CZ ARG A 12 -11.728 -4.492 -37.346 1.00 31.33 C ATOM 189 NH1 ARG A 12 -10.584 -4.448 -38.014 1.00 4.53 N ATOM 190 NH2 ARG A 12 -12.739 -3.718 -37.718 1.00 52.03 N ATOM 0 H ARG A 12 -12.430 -5.090 -31.411 1.00 32.35 H new ATOM 0 HA ARG A 12 -11.140 -7.569 -31.975 1.00 12.32 H new ATOM 0 HB2 ARG A 12 -12.852 -6.394 -33.404 1.00 35.34 H new ATOM 0 HB3 ARG A 12 -11.659 -5.163 -33.766 1.00 35.34 H new ATOM 0 HG2 ARG A 12 -10.432 -7.678 -34.325 1.00 11.34 H new ATOM 0 HG3 ARG A 12 -12.045 -7.740 -35.008 1.00 11.34 H new ATOM 0 HD2 ARG A 12 -9.945 -5.598 -35.521 1.00 42.34 H new ATOM 0 HD3 ARG A 12 -10.469 -6.832 -36.649 1.00 42.34 H new ATOM 0 HE ARG A 12 -12.756 -5.319 -35.815 1.00 73.52 H new ATOM 0 HH11 ARG A 12 -9.805 -5.042 -37.731 1.00 4.53 H new ATOM 0 HH12 ARG A 12 -10.483 -3.820 -38.811 1.00 4.53 H new ATOM 0 HH21 ARG A 12 -13.621 -3.750 -37.206 1.00 52.03 H new ATOM 0 HH22 ARG A 12 -12.635 -3.091 -38.516 1.00 52.03 H new ATOM 204 N ASN A 13 -8.805 -6.641 -31.371 1.00 74.03 N ATOM 205 CA ASN A 13 -7.379 -6.337 -31.345 1.00 72.35 C ATOM 206 C ASN A 13 -6.663 -7.176 -30.291 1.00 73.44 C ATOM 207 O ASN A 13 -5.684 -6.735 -29.692 1.00 23.31 O ATOM 208 CB ASN A 13 -7.158 -4.849 -31.065 1.00 74.43 C ATOM 209 CG ASN A 13 -5.827 -4.352 -31.596 1.00 34.53 C ATOM 210 OD1 ASN A 13 -4.792 -4.506 -30.947 1.00 51.54 O ATOM 211 ND2 ASN A 13 -5.849 -3.753 -32.781 1.00 34.25 N ATOM 0 H ASN A 13 -9.110 -7.293 -30.649 1.00 74.03 H new ATOM 0 HA ASN A 13 -6.963 -6.581 -32.322 1.00 72.35 H new ATOM 0 HB2 ASN A 13 -7.965 -4.273 -31.518 1.00 74.43 H new ATOM 0 HB3 ASN A 13 -7.206 -4.673 -29.990 1.00 74.43 H new ATOM 0 HD21 ASN A 13 -4.984 -3.398 -33.189 1.00 34.25 H new ATOM 0 HD22 ASN A 13 -6.731 -3.648 -33.283 1.00 34.25 H new ATOM 218 N GLY A 14 -7.160 -8.390 -30.071 1.00 50.02 N ATOM 219 CA GLY A 14 -6.556 -9.272 -29.090 1.00 24.00 C ATOM 220 C GLY A 14 -6.696 -8.748 -27.675 1.00 10.23 C ATOM 221 O GLY A 14 -7.348 -7.729 -27.445 1.00 21.02 O ATOM 0 H GLY A 14 -7.970 -8.778 -30.555 1.00 50.02 H new ATOM 0 HA2 GLY A 14 -7.019 -10.256 -29.157 1.00 24.00 H new ATOM 0 HA3 GLY A 14 -5.499 -9.401 -29.324 1.00 24.00 H new ATOM 225 N ARG A 15 -6.085 -9.446 -26.723 1.00 45.24 N ATOM 226 CA ARG A 15 -6.147 -9.046 -25.323 1.00 20.23 C ATOM 227 C ARG A 15 -4.995 -8.109 -24.973 1.00 23.12 C ATOM 228 O ARG A 15 -4.089 -7.894 -25.778 1.00 51.35 O ATOM 229 CB ARG A 15 -6.110 -10.278 -24.417 1.00 24.24 C ATOM 230 CG ARG A 15 -7.481 -10.873 -24.141 1.00 62.40 C ATOM 231 CD ARG A 15 -7.681 -11.148 -22.659 1.00 14.42 C ATOM 232 NE ARG A 15 -6.733 -12.136 -22.152 1.00 0.44 N ATOM 233 CZ ARG A 15 -6.834 -13.439 -22.386 1.00 60.21 C ATOM 234 NH1 ARG A 15 -7.836 -13.909 -23.116 1.00 61.12 N ATOM 235 NH2 ARG A 15 -5.931 -14.276 -21.890 1.00 52.41 N ATOM 0 H ARG A 15 -5.541 -10.291 -26.896 1.00 45.24 H new ATOM 0 HA ARG A 15 -7.085 -8.514 -25.164 1.00 20.23 H new ATOM 0 HB2 ARG A 15 -5.479 -11.038 -24.878 1.00 24.24 H new ATOM 0 HB3 ARG A 15 -5.643 -10.008 -23.470 1.00 24.24 H new ATOM 0 HG2 ARG A 15 -8.253 -10.189 -24.493 1.00 62.40 H new ATOM 0 HG3 ARG A 15 -7.596 -11.800 -24.703 1.00 62.40 H new ATOM 0 HD2 ARG A 15 -7.570 -10.219 -22.100 1.00 14.42 H new ATOM 0 HD3 ARG A 15 -8.698 -11.502 -22.490 1.00 14.42 H new ATOM 0 HE ARG A 15 -5.950 -11.807 -21.587 1.00 0.44 H new ATOM 0 HH11 ARG A 15 -8.532 -13.269 -23.499 1.00 61.12 H new ATOM 0 HH12 ARG A 15 -7.911 -14.910 -23.294 1.00 61.12 H new ATOM 0 HH21 ARG A 15 -5.158 -13.918 -21.328 1.00 52.41 H new ATOM 0 HH22 ARG A 15 -6.010 -15.277 -22.071 1.00 52.41 H new ATOM 249 N VAL A 16 -5.036 -7.554 -23.766 1.00 2.13 N ATOM 250 CA VAL A 16 -3.995 -6.640 -23.309 1.00 35.45 C ATOM 251 C VAL A 16 -3.845 -6.693 -21.792 1.00 60.44 C ATOM 252 O VAL A 16 -4.823 -6.562 -21.055 1.00 63.23 O ATOM 253 CB VAL A 16 -4.295 -5.191 -23.733 1.00 53.52 C ATOM 254 CG1 VAL A 16 -3.519 -4.209 -22.868 1.00 71.23 C ATOM 255 CG2 VAL A 16 -3.970 -4.989 -25.206 1.00 32.14 C ATOM 0 H VAL A 16 -5.779 -7.721 -23.087 1.00 2.13 H new ATOM 0 HA VAL A 16 -3.064 -6.962 -23.775 1.00 35.45 H new ATOM 0 HB VAL A 16 -5.359 -5.002 -23.590 1.00 53.52 H new ATOM 0 HG11 VAL A 16 -3.744 -3.190 -23.183 1.00 71.23 H new ATOM 0 HG12 VAL A 16 -3.806 -4.338 -21.824 1.00 71.23 H new ATOM 0 HG13 VAL A 16 -2.450 -4.394 -22.976 1.00 71.23 H new ATOM 0 HG21 VAL A 16 -4.188 -3.959 -25.489 1.00 32.14 H new ATOM 0 HG22 VAL A 16 -2.914 -5.196 -25.377 1.00 32.14 H new ATOM 0 HG23 VAL A 16 -4.575 -5.667 -25.808 1.00 32.14 H new ATOM 265 N CYS A 17 -2.613 -6.886 -21.332 1.00 35.10 N ATOM 266 CA CYS A 17 -2.333 -6.957 -19.903 1.00 51.31 C ATOM 267 C CYS A 17 -1.368 -5.852 -19.483 1.00 11.31 C ATOM 268 O CYS A 17 -0.244 -5.774 -19.978 1.00 52.11 O ATOM 269 CB CYS A 17 -1.748 -8.324 -19.544 1.00 3.22 C ATOM 270 SG CYS A 17 -2.770 -9.734 -20.077 1.00 53.13 S ATOM 0 H CYS A 17 -1.793 -6.996 -21.928 1.00 35.10 H new ATOM 0 HA CYS A 17 -3.272 -6.819 -19.366 1.00 51.31 H new ATOM 0 HB2 CYS A 17 -0.760 -8.414 -19.995 1.00 3.22 H new ATOM 0 HB3 CYS A 17 -1.611 -8.376 -18.464 1.00 3.22 H new ATOM 275 N MET A 18 -1.816 -5.000 -18.566 1.00 42.24 N ATOM 276 CA MET A 18 -0.992 -3.900 -18.078 1.00 64.14 C ATOM 277 C MET A 18 -0.845 -3.962 -16.561 1.00 70.23 C ATOM 278 O MET A 18 -1.767 -4.372 -15.856 1.00 23.53 O ATOM 279 CB MET A 18 -1.600 -2.558 -18.489 1.00 45.42 C ATOM 280 CG MET A 18 -1.839 -2.431 -19.985 1.00 32.31 C ATOM 281 SD MET A 18 -0.306 -2.318 -20.927 1.00 60.40 S ATOM 282 CE MET A 18 -0.720 -1.023 -22.093 1.00 25.12 C ATOM 0 H MET A 18 -2.744 -5.050 -18.146 1.00 42.24 H new ATOM 0 HA MET A 18 -0.002 -3.994 -18.525 1.00 64.14 H new ATOM 0 HB2 MET A 18 -2.546 -2.422 -17.965 1.00 45.42 H new ATOM 0 HB3 MET A 18 -0.938 -1.754 -18.166 1.00 45.42 H new ATOM 0 HG2 MET A 18 -2.411 -3.292 -20.332 1.00 32.31 H new ATOM 0 HG3 MET A 18 -2.445 -1.546 -20.178 1.00 32.31 H new ATOM 0 HE1 MET A 18 0.131 -0.837 -22.748 1.00 25.12 H new ATOM 0 HE2 MET A 18 -1.577 -1.332 -22.691 1.00 25.12 H new ATOM 0 HE3 MET A 18 -0.966 -0.110 -21.551 1.00 25.12 H new ATOM 292 N ARG A 19 0.319 -3.553 -16.066 1.00 55.15 N ATOM 293 CA ARG A 19 0.585 -3.564 -14.633 1.00 44.22 C ATOM 294 C ARG A 19 0.022 -2.313 -13.966 1.00 11.33 C ATOM 295 O ARG A 19 0.569 -1.219 -14.110 1.00 22.44 O ATOM 296 CB ARG A 19 2.090 -3.660 -14.374 1.00 0.52 C ATOM 297 CG ARG A 19 2.697 -4.989 -14.791 1.00 35.43 C ATOM 298 CD ARG A 19 3.455 -5.640 -13.644 1.00 51.42 C ATOM 299 NE ARG A 19 4.541 -4.794 -13.157 1.00 42.30 N ATOM 300 CZ ARG A 19 5.708 -4.665 -13.779 1.00 21.33 C ATOM 301 NH1 ARG A 19 5.938 -5.324 -14.906 1.00 63.01 N ATOM 302 NH2 ARG A 19 6.647 -3.876 -13.273 1.00 23.20 N ATOM 0 H ARG A 19 1.092 -3.210 -16.636 1.00 55.15 H new ATOM 0 HA ARG A 19 0.092 -4.436 -14.203 1.00 44.22 H new ATOM 0 HB2 ARG A 19 2.594 -2.856 -14.910 1.00 0.52 H new ATOM 0 HB3 ARG A 19 2.278 -3.502 -13.312 1.00 0.52 H new ATOM 0 HG2 ARG A 19 1.908 -5.659 -15.134 1.00 35.43 H new ATOM 0 HG3 ARG A 19 3.372 -4.834 -15.633 1.00 35.43 H new ATOM 0 HD2 ARG A 19 2.765 -5.851 -12.827 1.00 51.42 H new ATOM 0 HD3 ARG A 19 3.860 -6.597 -13.974 1.00 51.42 H new ATOM 0 HE ARG A 19 4.396 -4.274 -12.292 1.00 42.30 H new ATOM 0 HH11 ARG A 19 5.218 -5.932 -15.297 1.00 63.01 H new ATOM 0 HH12 ARG A 19 6.835 -5.223 -15.382 1.00 63.01 H new ATOM 0 HH21 ARG A 19 6.473 -3.368 -12.406 1.00 23.20 H new ATOM 0 HH22 ARG A 19 7.543 -3.778 -13.751 1.00 23.20 H new