USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N TYR A 4 -0.636 -5.235 -7.396 1.00 44.22 N ATOM 43 CA TYR A 4 -0.558 -6.607 -7.883 1.00 52.13 C ATOM 44 C TYR A 4 -0.671 -6.652 -9.404 1.00 64.31 C ATOM 45 O TYR A 4 -1.180 -5.722 -10.030 1.00 15.03 O ATOM 46 CB TYR A 4 -1.663 -7.457 -7.253 1.00 40.15 C ATOM 47 CG TYR A 4 -1.715 -7.362 -5.745 1.00 42.24 C ATOM 48 CD1 TYR A 4 -0.550 -7.370 -4.988 1.00 42.35 C ATOM 49 CD2 TYR A 4 -2.929 -7.263 -5.077 1.00 73.04 C ATOM 50 CE1 TYR A 4 -0.593 -7.284 -3.610 1.00 42.14 C ATOM 51 CE2 TYR A 4 -2.982 -7.175 -3.700 1.00 23.23 C ATOM 52 CZ TYR A 4 -1.811 -7.187 -2.971 1.00 1.53 C ATOM 53 OH TYR A 4 -1.858 -7.099 -1.598 1.00 62.32 O ATOM 0 HA TYR A 4 0.412 -7.013 -7.597 1.00 52.13 H new ATOM 0 HB2 TYR A 4 -2.625 -7.148 -7.661 1.00 40.15 H new ATOM 0 HB3 TYR A 4 -1.516 -8.499 -7.538 1.00 40.15 H new ATOM 0 HD1 TYR A 4 0.406 -7.445 -5.486 1.00 42.35 H new ATOM 0 HD2 TYR A 4 -3.848 -7.255 -5.645 1.00 73.04 H new ATOM 0 HE1 TYR A 4 0.322 -7.293 -3.036 1.00 42.14 H new ATOM 0 HE2 TYR A 4 -3.934 -7.097 -3.197 1.00 23.23 H new ATOM 0 HH TYR A 4 -2.791 -7.036 -1.306 1.00 62.32 H new ATOM 63 N THR A 5 -0.191 -7.743 -9.994 1.00 42.32 N ATOM 64 CA THR A 5 -0.236 -7.911 -11.441 1.00 60.41 C ATOM 65 C THR A 5 -1.643 -8.263 -11.910 1.00 53.41 C ATOM 66 O THR A 5 -2.240 -9.232 -11.442 1.00 22.42 O ATOM 67 CB THR A 5 0.738 -9.009 -11.909 1.00 72.24 C ATOM 68 OG1 THR A 5 2.083 -8.641 -11.586 1.00 43.35 O ATOM 69 CG2 THR A 5 0.615 -9.238 -13.408 1.00 41.13 C ATOM 0 H THR A 5 0.233 -8.523 -9.492 1.00 42.32 H new ATOM 0 HA THR A 5 0.063 -6.959 -11.879 1.00 60.41 H new ATOM 0 HB THR A 5 0.482 -9.935 -11.394 1.00 72.24 H new ATOM 0 HG1 THR A 5 2.696 -9.345 -11.885 1.00 43.35 H new ATOM 0 HG21 THR A 5 1.312 -10.017 -13.715 1.00 41.13 H new ATOM 0 HG22 THR A 5 -0.403 -9.547 -13.647 1.00 41.13 H new ATOM 0 HG23 THR A 5 0.847 -8.314 -13.937 1.00 41.13 H new ATOM 77 N ARG A 6 -2.168 -7.469 -12.838 1.00 13.45 N ATOM 78 CA ARG A 6 -3.507 -7.696 -13.369 1.00 65.04 C ATOM 79 C ARG A 6 -3.531 -7.499 -14.882 1.00 51.43 C ATOM 80 O ARG A 6 -2.847 -6.625 -15.416 1.00 53.34 O ATOM 81 CB ARG A 6 -4.510 -6.752 -12.705 1.00 1.32 C ATOM 82 CG ARG A 6 -4.896 -7.168 -11.295 1.00 14.00 C ATOM 83 CD ARG A 6 -6.375 -6.930 -11.029 1.00 63.55 C ATOM 84 NE ARG A 6 -6.638 -5.567 -10.579 1.00 3.54 N ATOM 85 CZ ARG A 6 -7.791 -5.178 -10.045 1.00 63.23 C ATOM 86 NH1 ARG A 6 -8.782 -6.046 -9.897 1.00 22.24 N ATOM 87 NH2 ARG A 6 -7.954 -3.919 -9.659 1.00 62.30 N ATOM 0 H ARG A 6 -1.687 -6.663 -13.237 1.00 13.45 H new ATOM 0 HA ARG A 6 -3.788 -8.726 -13.149 1.00 65.04 H new ATOM 0 HB2 ARG A 6 -4.087 -5.748 -12.676 1.00 1.32 H new ATOM 0 HB3 ARG A 6 -5.409 -6.701 -13.319 1.00 1.32 H new ATOM 0 HG2 ARG A 6 -4.664 -8.223 -11.149 1.00 14.00 H new ATOM 0 HG3 ARG A 6 -4.301 -6.608 -10.574 1.00 14.00 H new ATOM 0 HD2 ARG A 6 -6.943 -7.127 -11.938 1.00 63.55 H new ATOM 0 HD3 ARG A 6 -6.726 -7.635 -10.275 1.00 63.55 H new ATOM 0 HE ARG A 6 -5.896 -4.875 -10.680 1.00 3.54 H new ATOM 0 HH11 ARG A 6 -8.660 -7.014 -10.193 1.00 22.24 H new ATOM 0 HH12 ARG A 6 -9.666 -5.745 -9.487 1.00 22.24 H new ATOM 0 HH21 ARG A 6 -7.194 -3.248 -9.772 1.00 62.30 H new ATOM 0 HH22 ARG A 6 -8.840 -3.622 -9.249 1.00 62.30 H new ATOM 101 N CYS A 7 -4.323 -8.317 -15.568 1.00 2.43 N ATOM 102 CA CYS A 7 -4.436 -8.234 -17.019 1.00 15.42 C ATOM 103 C CYS A 7 -5.889 -8.391 -17.461 1.00 24.25 C ATOM 104 O CYS A 7 -6.615 -9.243 -16.948 1.00 0.42 O ATOM 105 CB CYS A 7 -3.571 -9.307 -17.681 1.00 70.33 C ATOM 106 SG CYS A 7 -1.909 -9.476 -16.954 1.00 52.13 S ATOM 0 H CYS A 7 -4.896 -9.045 -15.142 1.00 2.43 H new ATOM 0 HA CYS A 7 -4.084 -7.251 -17.331 1.00 15.42 H new ATOM 0 HB2 CYS A 7 -4.085 -10.266 -17.613 1.00 70.33 H new ATOM 0 HB3 CYS A 7 -3.470 -9.074 -18.741 1.00 70.33 H new ATOM 111 N TRP A 8 -6.304 -7.565 -18.414 1.00 63.41 N ATOM 112 CA TRP A 8 -7.669 -7.613 -18.925 1.00 41.03 C ATOM 113 C TRP A 8 -7.706 -7.272 -20.411 1.00 31.31 C ATOM 114 O TRP A 8 -6.946 -6.428 -20.884 1.00 5.51 O ATOM 115 CB TRP A 8 -8.561 -6.646 -18.145 1.00 74.32 C ATOM 116 CG TRP A 8 -7.999 -5.260 -18.056 1.00 15.31 C ATOM 117 CD1 TRP A 8 -8.367 -4.177 -18.803 1.00 3.12 C ATOM 118 CD2 TRP A 8 -6.969 -4.808 -17.171 1.00 23.12 C ATOM 119 NE1 TRP A 8 -7.626 -3.079 -18.435 1.00 72.43 N ATOM 120 CE2 TRP A 8 -6.762 -3.440 -17.436 1.00 31.15 C ATOM 121 CE3 TRP A 8 -6.202 -5.425 -16.179 1.00 63.52 C ATOM 122 CZ2 TRP A 8 -5.820 -2.683 -16.745 1.00 10.42 C ATOM 123 CZ3 TRP A 8 -5.267 -4.672 -15.495 1.00 21.32 C ATOM 124 CH2 TRP A 8 -5.083 -3.313 -15.779 1.00 41.33 C ATOM 0 H TRP A 8 -5.715 -6.854 -18.848 1.00 63.41 H new ATOM 0 HA TRP A 8 -8.044 -8.628 -18.795 1.00 41.03 H new ATOM 0 HB2 TRP A 8 -9.541 -6.603 -18.620 1.00 74.32 H new ATOM 0 HB3 TRP A 8 -8.712 -7.034 -17.138 1.00 74.32 H new ATOM 0 HD1 TRP A 8 -9.128 -4.183 -19.570 1.00 3.12 H new ATOM 0 HE1 TRP A 8 -7.707 -2.147 -18.840 1.00 72.43 H new ATOM 0 HE3 TRP A 8 -6.338 -6.472 -15.951 1.00 63.52 H new ATOM 0 HZ2 TRP A 8 -5.676 -1.635 -16.964 1.00 10.42 H new ATOM 0 HZ3 TRP A 8 -4.668 -5.140 -14.728 1.00 21.32 H new ATOM 0 HH2 TRP A 8 -4.345 -2.751 -15.225 1.00 41.33 H new ATOM 135 N LYS A 9 -8.595 -7.934 -21.143 1.00 73.43 N ATOM 136 CA LYS A 9 -8.733 -7.701 -22.576 1.00 13.01 C ATOM 137 C LYS A 9 -9.550 -6.441 -22.846 1.00 22.12 C ATOM 138 O LYS A 9 -10.666 -6.294 -22.348 1.00 31.31 O ATOM 139 CB LYS A 9 -9.397 -8.905 -23.248 1.00 65.12 C ATOM 140 CG LYS A 9 -9.431 -8.813 -24.764 1.00 15.31 C ATOM 141 CD LYS A 9 -10.853 -8.667 -25.281 1.00 62.21 C ATOM 142 CE LYS A 9 -11.018 -9.315 -26.647 1.00 61.22 C ATOM 143 NZ LYS A 9 -12.233 -10.174 -26.710 1.00 64.34 N ATOM 0 H LYS A 9 -9.231 -8.637 -20.767 1.00 73.43 H new ATOM 0 HA LYS A 9 -7.736 -7.563 -22.994 1.00 13.01 H new ATOM 0 HB2 LYS A 9 -8.864 -9.811 -22.959 1.00 65.12 H new ATOM 0 HB3 LYS A 9 -10.417 -9.002 -22.875 1.00 65.12 H new ATOM 0 HG2 LYS A 9 -8.834 -7.962 -25.091 1.00 15.31 H new ATOM 0 HG3 LYS A 9 -8.976 -9.705 -25.194 1.00 15.31 H new ATOM 0 HD2 LYS A 9 -11.547 -9.123 -24.575 1.00 62.21 H new ATOM 0 HD3 LYS A 9 -11.111 -7.610 -25.345 1.00 62.21 H new ATOM 0 HE2 LYS A 9 -11.081 -8.540 -27.411 1.00 61.22 H new ATOM 0 HE3 LYS A 9 -10.137 -9.915 -26.873 1.00 61.22 H new ATOM 0 HZ1 LYS A 9 -12.310 -10.597 -27.657 1.00 64.34 H new ATOM 0 HZ2 LYS A 9 -12.162 -10.929 -25.998 1.00 64.34 H new ATOM 0 HZ3 LYS A 9 -13.077 -9.597 -26.519 1.00 64.34 H new ATOM 157 N VAL A 10 -8.986 -5.535 -23.638 1.00 55.33 N ATOM 158 CA VAL A 10 -9.664 -4.288 -23.976 1.00 64.55 C ATOM 159 C VAL A 10 -9.751 -4.103 -25.487 1.00 71.11 C ATOM 160 O VAL A 10 -8.971 -4.684 -26.241 1.00 11.23 O ATOM 161 CB VAL A 10 -8.943 -3.074 -23.362 1.00 51.31 C ATOM 162 CG1 VAL A 10 -9.847 -1.850 -23.382 1.00 20.42 C ATOM 163 CG2 VAL A 10 -8.486 -3.386 -21.945 1.00 71.32 C ATOM 0 H VAL A 10 -8.062 -5.640 -24.058 1.00 55.33 H new ATOM 0 HA VAL A 10 -10.670 -4.351 -23.562 1.00 64.55 H new ATOM 0 HB VAL A 10 -8.061 -2.855 -23.964 1.00 51.31 H new ATOM 0 HG11 VAL A 10 -9.321 -1.002 -22.944 1.00 20.42 H new ATOM 0 HG12 VAL A 10 -10.120 -1.616 -24.411 1.00 20.42 H new ATOM 0 HG13 VAL A 10 -10.749 -2.054 -22.805 1.00 20.42 H new ATOM 0 HG21 VAL A 10 -7.978 -2.517 -21.527 1.00 71.32 H new ATOM 0 HG22 VAL A 10 -9.351 -3.632 -21.329 1.00 71.32 H new ATOM 0 HG23 VAL A 10 -7.800 -4.233 -21.962 1.00 71.32 H new ATOM 173 N GLY A 11 -10.707 -3.288 -25.924 1.00 30.34 N ATOM 174 CA GLY A 11 -10.879 -3.040 -27.343 1.00 72.11 C ATOM 175 C GLY A 11 -10.960 -4.321 -28.150 1.00 12.31 C ATOM 176 O GLY A 11 -11.257 -5.386 -27.608 1.00 51.34 O ATOM 0 H GLY A 11 -11.365 -2.795 -25.320 1.00 30.34 H new ATOM 0 HA2 GLY A 11 -11.787 -2.458 -27.499 1.00 72.11 H new ATOM 0 HA3 GLY A 11 -10.047 -2.437 -27.707 1.00 72.11 H new ATOM 180 N ARG A 12 -10.697 -4.218 -29.449 1.00 14.34 N ATOM 181 CA ARG A 12 -10.745 -5.376 -30.332 1.00 71.51 C ATOM 182 C ARG A 12 -9.453 -5.502 -31.134 1.00 22.43 C ATOM 183 O ARG A 12 -9.479 -5.617 -32.358 1.00 53.23 O ATOM 184 CB ARG A 12 -11.939 -5.271 -31.282 1.00 72.24 C ATOM 185 CG ARG A 12 -13.258 -5.004 -30.576 1.00 32.31 C ATOM 186 CD ARG A 12 -14.444 -5.389 -31.446 1.00 72.52 C ATOM 187 NE ARG A 12 -15.266 -4.234 -31.794 1.00 13.41 N ATOM 188 CZ ARG A 12 -16.109 -3.650 -30.949 1.00 5.24 C ATOM 189 NH1 ARG A 12 -16.239 -4.111 -29.713 1.00 23.45 N ATOM 190 NH2 ARG A 12 -16.822 -2.602 -31.339 1.00 54.32 N ATOM 0 H ARG A 12 -10.449 -3.344 -29.913 1.00 14.34 H new ATOM 0 HA ARG A 12 -10.858 -6.267 -29.715 1.00 71.51 H new ATOM 0 HB2 ARG A 12 -11.752 -4.472 -31.999 1.00 72.24 H new ATOM 0 HB3 ARG A 12 -12.022 -6.197 -31.851 1.00 72.24 H new ATOM 0 HG2 ARG A 12 -13.293 -5.566 -29.643 1.00 32.31 H new ATOM 0 HG3 ARG A 12 -13.325 -3.948 -30.315 1.00 32.31 H new ATOM 0 HD2 ARG A 12 -14.085 -5.866 -32.358 1.00 72.52 H new ATOM 0 HD3 ARG A 12 -15.055 -6.124 -30.921 1.00 72.52 H new ATOM 0 HE ARG A 12 -15.189 -3.854 -32.738 1.00 13.41 H new ATOM 0 HH11 ARG A 12 -15.691 -4.916 -29.409 1.00 23.45 H new ATOM 0 HH12 ARG A 12 -16.887 -3.661 -29.066 1.00 23.45 H new ATOM 0 HH21 ARG A 12 -16.724 -2.243 -32.289 1.00 54.32 H new ATOM 0 HH22 ARG A 12 -17.469 -2.155 -30.689 1.00 54.32 H new ATOM 204 N ASN A 13 -8.323 -5.480 -30.433 1.00 55.14 N ATOM 205 CA ASN A 13 -7.021 -5.590 -31.080 1.00 21.41 C ATOM 206 C ASN A 13 -5.937 -5.939 -30.064 1.00 51.40 C ATOM 207 O ASN A 13 -4.898 -5.283 -30.000 1.00 20.30 O ATOM 208 CB ASN A 13 -6.668 -4.282 -31.790 1.00 52.03 C ATOM 209 CG ASN A 13 -5.848 -4.508 -33.046 1.00 35.52 C ATOM 210 OD1 ASN A 13 -6.269 -5.225 -33.954 1.00 51.13 O ATOM 211 ND2 ASN A 13 -4.671 -3.897 -33.102 1.00 20.13 N ATOM 0 H ASN A 13 -8.283 -5.387 -29.418 1.00 55.14 H new ATOM 0 HA ASN A 13 -7.076 -6.391 -31.817 1.00 21.41 H new ATOM 0 HB2 ASN A 13 -7.585 -3.753 -32.049 1.00 52.03 H new ATOM 0 HB3 ASN A 13 -6.112 -3.640 -31.107 1.00 52.03 H new ATOM 0 HD21 ASN A 13 -4.075 -4.013 -33.922 1.00 20.13 H new ATOM 0 HD22 ASN A 13 -4.363 -3.312 -32.325 1.00 20.13 H new ATOM 218 N GLY A 14 -6.188 -6.976 -29.271 1.00 61.33 N ATOM 219 CA GLY A 14 -5.225 -7.394 -28.270 1.00 23.35 C ATOM 220 C GLY A 14 -5.765 -7.270 -26.859 1.00 4.44 C ATOM 221 O GLY A 14 -6.942 -6.968 -26.662 1.00 22.13 O ATOM 0 H GLY A 14 -7.041 -7.534 -29.304 1.00 61.33 H new ATOM 0 HA2 GLY A 14 -4.938 -8.429 -28.456 1.00 23.35 H new ATOM 0 HA3 GLY A 14 -4.322 -6.791 -28.365 1.00 23.35 H new ATOM 225 N ARG A 15 -4.903 -7.504 -25.874 1.00 40.32 N ATOM 226 CA ARG A 15 -5.301 -7.419 -24.474 1.00 41.22 C ATOM 227 C ARG A 15 -4.351 -6.516 -23.693 1.00 22.13 C ATOM 228 O ARG A 15 -3.367 -6.014 -24.236 1.00 50.33 O ATOM 229 CB ARG A 15 -5.330 -8.813 -23.845 1.00 14.21 C ATOM 230 CG ARG A 15 -6.348 -9.746 -24.480 1.00 61.40 C ATOM 231 CD ARG A 15 -5.674 -10.941 -25.136 1.00 60.24 C ATOM 232 NE ARG A 15 -5.162 -11.890 -24.151 1.00 62.04 N ATOM 233 CZ ARG A 15 -4.281 -12.843 -24.437 1.00 55.23 C ATOM 234 NH1 ARG A 15 -3.818 -12.972 -25.673 1.00 23.44 N ATOM 235 NH2 ARG A 15 -3.863 -13.668 -23.486 1.00 61.23 N ATOM 0 H ARG A 15 -3.925 -7.754 -26.020 1.00 40.32 H new ATOM 0 HA ARG A 15 -6.301 -6.988 -24.432 1.00 41.22 H new ATOM 0 HB2 ARG A 15 -4.339 -9.260 -23.927 1.00 14.21 H new ATOM 0 HB3 ARG A 15 -5.550 -8.718 -22.782 1.00 14.21 H new ATOM 0 HG2 ARG A 15 -7.048 -10.093 -23.721 1.00 61.40 H new ATOM 0 HG3 ARG A 15 -6.929 -9.201 -25.224 1.00 61.40 H new ATOM 0 HD2 ARG A 15 -6.386 -11.445 -25.789 1.00 60.24 H new ATOM 0 HD3 ARG A 15 -4.854 -10.594 -25.765 1.00 60.24 H new ATOM 0 HE ARG A 15 -5.499 -11.817 -23.191 1.00 62.04 H new ATOM 0 HH11 ARG A 15 -4.138 -12.339 -26.406 1.00 23.44 H new ATOM 0 HH12 ARG A 15 -3.142 -13.704 -25.891 1.00 23.44 H new ATOM 0 HH21 ARG A 15 -4.218 -13.571 -22.535 1.00 61.23 H new ATOM 0 HH22 ARG A 15 -3.187 -14.399 -23.706 1.00 61.23 H new ATOM 249 N VAL A 16 -4.652 -6.314 -22.414 1.00 33.21 N ATOM 250 CA VAL A 16 -3.825 -5.473 -21.557 1.00 53.21 C ATOM 251 C VAL A 16 -3.291 -6.259 -20.365 1.00 72.22 C ATOM 252 O VAL A 16 -3.986 -7.109 -19.806 1.00 44.24 O ATOM 253 CB VAL A 16 -4.611 -4.252 -21.042 1.00 70.13 C ATOM 254 CG1 VAL A 16 -3.864 -3.578 -19.901 1.00 60.45 C ATOM 255 CG2 VAL A 16 -4.870 -3.270 -22.175 1.00 12.25 C ATOM 0 H VAL A 16 -5.463 -6.722 -21.948 1.00 33.21 H new ATOM 0 HA VAL A 16 -2.989 -5.128 -22.165 1.00 53.21 H new ATOM 0 HB VAL A 16 -5.573 -4.595 -20.661 1.00 70.13 H new ATOM 0 HG11 VAL A 16 -4.434 -2.718 -19.550 1.00 60.45 H new ATOM 0 HG12 VAL A 16 -3.735 -4.286 -19.082 1.00 60.45 H new ATOM 0 HG13 VAL A 16 -2.887 -3.247 -20.252 1.00 60.45 H new ATOM 0 HG21 VAL A 16 -5.426 -2.413 -21.794 1.00 12.25 H new ATOM 0 HG22 VAL A 16 -3.920 -2.931 -22.587 1.00 12.25 H new ATOM 0 HG23 VAL A 16 -5.450 -3.761 -22.956 1.00 12.25 H new ATOM 265 N CYS A 17 -2.053 -5.970 -19.980 1.00 22.22 N ATOM 266 CA CYS A 17 -1.424 -6.650 -18.854 1.00 3.42 C ATOM 267 C CYS A 17 -0.510 -5.698 -18.086 1.00 71.52 C ATOM 268 O CYS A 17 0.575 -5.353 -18.552 1.00 50.54 O ATOM 269 CB CYS A 17 -0.624 -7.859 -19.343 1.00 11.22 C ATOM 270 SG CYS A 17 -0.430 -9.175 -18.098 1.00 55.11 S ATOM 0 H CYS A 17 -1.465 -5.269 -20.431 1.00 22.22 H new ATOM 0 HA CYS A 17 -2.211 -6.992 -18.182 1.00 3.42 H new ATOM 0 HB2 CYS A 17 -1.116 -8.275 -20.222 1.00 11.22 H new ATOM 0 HB3 CYS A 17 0.364 -7.524 -19.659 1.00 11.22 H new ATOM 275 N MET A 18 -0.958 -5.280 -16.907 1.00 25.12 N ATOM 276 CA MET A 18 -0.180 -4.370 -16.074 1.00 23.33 C ATOM 277 C MET A 18 0.802 -5.141 -15.197 1.00 21.01 C ATOM 278 O MET A 18 0.525 -6.265 -14.779 1.00 34.14 O ATOM 279 CB MET A 18 -1.108 -3.526 -15.199 1.00 52.31 C ATOM 280 CG MET A 18 -1.802 -2.404 -15.955 1.00 70.44 C ATOM 281 SD MET A 18 -0.654 -1.134 -16.521 1.00 12.13 S ATOM 282 CE MET A 18 -0.907 -1.214 -18.292 1.00 44.32 C ATOM 0 H MET A 18 -1.855 -5.556 -16.507 1.00 25.12 H new ATOM 0 HA MET A 18 0.387 -3.711 -16.731 1.00 23.33 H new ATOM 0 HB2 MET A 18 -1.863 -4.174 -14.754 1.00 52.31 H new ATOM 0 HB3 MET A 18 -0.531 -3.098 -14.379 1.00 52.31 H new ATOM 0 HG2 MET A 18 -2.329 -2.821 -16.813 1.00 70.44 H new ATOM 0 HG3 MET A 18 -2.554 -1.948 -15.311 1.00 70.44 H new ATOM 0 HE1 MET A 18 -0.264 -0.484 -18.785 1.00 44.32 H new ATOM 0 HE2 MET A 18 -0.662 -2.214 -18.650 1.00 44.32 H new ATOM 0 HE3 MET A 18 -1.949 -0.992 -18.521 1.00 44.32 H new ATOM 292 N ARG A 19 1.950 -4.530 -14.923 1.00 11.31 N ATOM 293 CA ARG A 19 2.973 -5.160 -14.097 1.00 50.32 C ATOM 294 C ARG A 19 2.568 -5.148 -12.626 1.00 53.21 C ATOM 295 O ARG A 19 1.715 -4.362 -12.212 1.00 45.54 O ATOM 296 CB ARG A 19 4.313 -4.444 -14.274 1.00 3.22 C ATOM 297 CG ARG A 19 5.077 -4.877 -15.515 1.00 35.44 C ATOM 298 CD ARG A 19 6.575 -4.681 -15.344 1.00 52.22 C ATOM 299 NE ARG A 19 7.161 -5.682 -14.457 1.00 13.33 N ATOM 300 CZ ARG A 19 8.464 -5.778 -14.217 1.00 34.53 C ATOM 301 NH1 ARG A 19 9.312 -4.939 -14.795 1.00 33.04 N ATOM 302 NH2 ARG A 19 8.921 -6.716 -13.397 1.00 34.24 N ATOM 0 H ARG A 19 2.195 -3.599 -15.261 1.00 11.31 H new ATOM 0 HA ARG A 19 3.077 -6.196 -14.419 1.00 50.32 H new ATOM 0 HB2 ARG A 19 4.137 -3.369 -14.323 1.00 3.22 H new ATOM 0 HB3 ARG A 19 4.931 -4.626 -13.395 1.00 3.22 H new ATOM 0 HG2 ARG A 19 4.868 -5.926 -15.725 1.00 35.44 H new ATOM 0 HG3 ARG A 19 4.730 -4.305 -16.375 1.00 35.44 H new ATOM 0 HD2 ARG A 19 7.061 -4.732 -16.319 1.00 52.22 H new ATOM 0 HD3 ARG A 19 6.767 -3.685 -14.944 1.00 52.22 H new ATOM 0 HE ARG A 19 6.536 -6.344 -13.997 1.00 13.33 H new ATOM 0 HH11 ARG A 19 8.965 -4.217 -15.426 1.00 33.04 H new ATOM 0 HH12 ARG A 19 10.312 -5.015 -14.609 1.00 33.04 H new ATOM 0 HH21 ARG A 19 8.272 -7.364 -12.951 1.00 34.24 H new ATOM 0 HH22 ARG A 19 9.922 -6.789 -13.213 1.00 34.24 H new