USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 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 5 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 11 THR OG1 : rot -100:sc= 1.21 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc=-0.00153 X(o=-0.0015,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.039) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -5.760 -0.035 -9.914 1.00 42.52 N ATOM 66 CA LYS A 5 -5.673 0.416 -11.298 1.00 62.43 C ATOM 67 C LYS A 5 -6.893 1.249 -11.677 1.00 4.40 C ATOM 68 O LYS A 5 -7.360 1.202 -12.815 1.00 54.35 O ATOM 69 CB LYS A 5 -5.550 -0.785 -12.240 1.00 11.33 C ATOM 70 CG LYS A 5 -6.115 -2.071 -11.662 1.00 55.24 C ATOM 71 CD LYS A 5 -6.568 -3.022 -12.758 1.00 21.04 C ATOM 72 CE LYS A 5 -5.403 -3.459 -13.633 1.00 11.04 C ATOM 73 NZ LYS A 5 -5.307 -4.942 -13.728 1.00 2.10 N ATOM 0 HA LYS A 5 -4.785 1.040 -11.395 1.00 62.43 H new ATOM 0 HB2 LYS A 5 -6.066 -0.559 -13.173 1.00 11.33 H new ATOM 0 HB3 LYS A 5 -4.499 -0.938 -12.485 1.00 11.33 H new ATOM 0 HG2 LYS A 5 -5.359 -2.558 -11.046 1.00 55.24 H new ATOM 0 HG3 LYS A 5 -6.957 -1.839 -11.009 1.00 55.24 H new ATOM 0 HD2 LYS A 5 -7.037 -3.898 -12.310 1.00 21.04 H new ATOM 0 HD3 LYS A 5 -7.324 -2.535 -13.374 1.00 21.04 H new ATOM 0 HE2 LYS A 5 -5.521 -3.038 -14.631 1.00 11.04 H new ATOM 0 HE3 LYS A 5 -4.474 -3.060 -13.226 1.00 11.04 H new ATOM 0 HZ1 LYS A 5 -4.501 -5.200 -14.333 1.00 2.10 H new ATOM 0 HZ2 LYS A 5 -5.169 -5.343 -12.778 1.00 2.10 H new ATOM 0 HZ3 LYS A 5 -6.184 -5.321 -14.140 1.00 2.10 H new ATOM 87 N LEU A 6 -7.403 2.013 -10.717 1.00 45.11 N ATOM 88 CA LEU A 6 -8.568 2.859 -10.950 1.00 44.45 C ATOM 89 C LEU A 6 -8.445 3.600 -12.278 1.00 53.22 C ATOM 90 O LEU A 6 -9.438 3.816 -12.974 1.00 44.42 O ATOM 91 CB LEU A 6 -8.731 3.862 -9.807 1.00 54.21 C ATOM 92 CG LEU A 6 -7.828 5.095 -9.861 1.00 20.34 C ATOM 93 CD1 LEU A 6 -8.310 6.153 -8.880 1.00 62.32 C ATOM 94 CD2 LEU A 6 -6.385 4.711 -9.568 1.00 2.22 C ATOM 0 H LEU A 6 -7.028 2.064 -9.770 1.00 45.11 H new ATOM 0 HA LEU A 6 -9.449 2.219 -10.992 1.00 44.45 H new ATOM 0 HB2 LEU A 6 -9.768 4.197 -9.789 1.00 54.21 H new ATOM 0 HB3 LEU A 6 -8.547 3.343 -8.866 1.00 54.21 H new ATOM 0 HG LEU A 6 -7.875 5.513 -10.866 1.00 20.34 H new ATOM 0 HD11 LEU A 6 -7.655 7.023 -8.932 1.00 62.32 H new ATOM 0 HD12 LEU A 6 -9.328 6.449 -9.135 1.00 62.32 H new ATOM 0 HD13 LEU A 6 -8.293 5.746 -7.869 1.00 62.32 H new ATOM 0 HD21 LEU A 6 -5.756 5.600 -9.611 1.00 2.22 H new ATOM 0 HD22 LEU A 6 -6.321 4.268 -8.574 1.00 2.22 H new ATOM 0 HD23 LEU A 6 -6.043 3.989 -10.309 1.00 2.22 H new ATOM 106 N PHE A 7 -7.221 3.985 -12.624 1.00 55.34 N ATOM 107 CA PHE A 7 -6.969 4.701 -13.870 1.00 22.14 C ATOM 108 C PHE A 7 -5.951 3.956 -14.728 1.00 71.43 C ATOM 109 O PHE A 7 -5.746 4.288 -15.895 1.00 62.12 O ATOM 110 CB PHE A 7 -6.467 6.116 -13.576 1.00 45.14 C ATOM 111 CG PHE A 7 -6.918 7.133 -14.585 1.00 45.34 C ATOM 112 CD1 PHE A 7 -6.028 7.649 -15.514 1.00 71.23 C ATOM 113 CD2 PHE A 7 -8.231 7.574 -14.604 1.00 41.44 C ATOM 114 CE1 PHE A 7 -6.440 8.585 -16.444 1.00 61.33 C ATOM 115 CE2 PHE A 7 -8.649 8.510 -15.532 1.00 64.43 C ATOM 116 CZ PHE A 7 -7.752 9.016 -16.453 1.00 2.44 C ATOM 0 H PHE A 7 -6.389 3.814 -12.060 1.00 55.34 H new ATOM 0 HA PHE A 7 -7.907 4.763 -14.422 1.00 22.14 H new ATOM 0 HB2 PHE A 7 -6.814 6.418 -12.588 1.00 45.14 H new ATOM 0 HB3 PHE A 7 -5.378 6.107 -13.543 1.00 45.14 H new ATOM 0 HD1 PHE A 7 -5.001 7.316 -15.511 1.00 71.23 H new ATOM 0 HD2 PHE A 7 -8.936 7.182 -13.886 1.00 41.44 H new ATOM 0 HE1 PHE A 7 -5.737 8.979 -17.163 1.00 61.33 H new ATOM 0 HE2 PHE A 7 -9.676 8.845 -15.537 1.00 64.43 H new ATOM 0 HZ PHE A 7 -8.076 9.747 -17.179 1.00 2.44 H new ATOM 126 N ALA A 8 -5.316 2.946 -14.141 1.00 13.50 N ATOM 127 CA ALA A 8 -4.321 2.153 -14.851 1.00 73.14 C ATOM 128 C ALA A 8 -4.978 1.257 -15.896 1.00 44.14 C ATOM 129 O ALA A 8 -4.371 0.927 -16.916 1.00 20.34 O ATOM 130 CB ALA A 8 -3.514 1.317 -13.869 1.00 44.24 C ATOM 0 H ALA A 8 -5.474 2.658 -13.175 1.00 13.50 H new ATOM 0 HA ALA A 8 -3.648 2.837 -15.368 1.00 73.14 H new ATOM 0 HB1 ALA A 8 -2.774 0.730 -14.413 1.00 44.24 H new ATOM 0 HB2 ALA A 8 -3.007 1.974 -13.162 1.00 44.24 H new ATOM 0 HB3 ALA A 8 -4.182 0.647 -13.327 1.00 44.24 H new ATOM 136 N LYS A 9 -6.221 0.866 -15.637 1.00 23.00 N ATOM 137 CA LYS A 9 -6.961 0.008 -16.555 1.00 42.40 C ATOM 138 C LYS A 9 -7.697 0.839 -17.602 1.00 24.12 C ATOM 139 O LYS A 9 -7.860 0.410 -18.745 1.00 2.54 O ATOM 140 CB LYS A 9 -7.958 -0.859 -15.783 1.00 52.24 C ATOM 141 CG LYS A 9 -8.940 -0.058 -14.945 1.00 45.23 C ATOM 142 CD LYS A 9 -10.377 -0.445 -15.248 1.00 73.11 C ATOM 143 CE LYS A 9 -10.720 -1.810 -14.672 1.00 20.33 C ATOM 144 NZ LYS A 9 -12.155 -2.154 -14.875 1.00 3.22 N ATOM 0 H LYS A 9 -6.738 1.130 -14.798 1.00 23.00 H new ATOM 0 HA LYS A 9 -6.247 -0.638 -17.066 1.00 42.40 H new ATOM 0 HB2 LYS A 9 -8.514 -1.475 -16.490 1.00 52.24 H new ATOM 0 HB3 LYS A 9 -7.408 -1.539 -15.132 1.00 52.24 H new ATOM 0 HG2 LYS A 9 -8.734 -0.220 -13.887 1.00 45.23 H new ATOM 0 HG3 LYS A 9 -8.801 1.006 -15.137 1.00 45.23 H new ATOM 0 HD2 LYS A 9 -11.052 0.305 -14.835 1.00 73.11 H new ATOM 0 HD3 LYS A 9 -10.533 -0.455 -16.327 1.00 73.11 H new ATOM 0 HE2 LYS A 9 -10.095 -2.570 -15.141 1.00 20.33 H new ATOM 0 HE3 LYS A 9 -10.491 -1.822 -13.606 1.00 20.33 H new ATOM 0 HZ1 LYS A 9 -12.348 -3.092 -14.468 1.00 3.22 H new ATOM 0 HZ2 LYS A 9 -12.752 -1.443 -14.406 1.00 3.22 H new ATOM 0 HZ3 LYS A 9 -12.368 -2.168 -15.893 1.00 3.22 H new ATOM 158 N ILE A 10 -8.137 2.028 -17.204 1.00 62.15 N ATOM 159 CA ILE A 10 -8.852 2.919 -18.110 1.00 34.53 C ATOM 160 C ILE A 10 -7.903 3.555 -19.119 1.00 51.02 C ATOM 161 O ILE A 10 -8.307 3.921 -20.224 1.00 22.14 O ATOM 162 CB ILE A 10 -9.587 4.032 -17.340 1.00 31.10 C ATOM 163 CG1 ILE A 10 -8.631 5.186 -17.032 1.00 65.30 C ATOM 164 CG2 ILE A 10 -10.190 3.480 -16.057 1.00 30.21 C ATOM 165 CD1 ILE A 10 -8.623 6.264 -18.093 1.00 12.02 C ATOM 0 H ILE A 10 -8.011 2.396 -16.261 1.00 62.15 H new ATOM 0 HA ILE A 10 -9.585 2.310 -18.639 1.00 34.53 H new ATOM 0 HB ILE A 10 -10.396 4.412 -17.964 1.00 31.10 H new ATOM 0 HG12 ILE A 10 -8.907 5.631 -16.076 1.00 65.30 H new ATOM 0 HG13 ILE A 10 -7.621 4.791 -16.920 1.00 65.30 H new ATOM 0 HG21 ILE A 10 -10.706 4.279 -15.524 1.00 30.21 H new ATOM 0 HG22 ILE A 10 -10.899 2.689 -16.299 1.00 30.21 H new ATOM 0 HG23 ILE A 10 -9.398 3.077 -15.427 1.00 30.21 H new ATOM 0 HD11 ILE A 10 -7.923 7.050 -17.808 1.00 12.02 H new ATOM 0 HD12 ILE A 10 -8.317 5.834 -19.047 1.00 12.02 H new ATOM 0 HD13 ILE A 10 -9.623 6.687 -18.190 1.00 12.02 H new ATOM 177 N THR A 11 -6.637 3.683 -18.734 1.00 12.22 N ATOM 178 CA THR A 11 -5.629 4.275 -19.605 1.00 33.54 C ATOM 179 C THR A 11 -5.050 3.237 -20.559 1.00 24.43 C ATOM 180 O THR A 11 -4.483 2.231 -20.130 1.00 1.34 O ATOM 181 CB THR A 11 -4.483 4.904 -18.791 1.00 21.24 C ATOM 182 OG1 THR A 11 -4.028 3.983 -17.793 1.00 1.23 O ATOM 183 CG2 THR A 11 -4.936 6.196 -18.127 1.00 61.33 C ATOM 0 H THR A 11 -6.285 3.384 -17.824 1.00 12.22 H new ATOM 0 HA THR A 11 -6.127 5.056 -20.180 1.00 33.54 H new ATOM 0 HB THR A 11 -3.665 5.133 -19.474 1.00 21.24 H new ATOM 0 HG1 THR A 11 -4.413 4.225 -16.925 1.00 1.23 H new ATOM 0 HG21 THR A 11 -4.110 6.622 -17.558 1.00 61.33 H new ATOM 0 HG22 THR A 11 -5.254 6.906 -18.891 1.00 61.33 H new ATOM 0 HG23 THR A 11 -5.769 5.987 -17.456 1.00 61.33 H new ATOM 191 N LYS A 12 -5.194 3.486 -21.856 1.00 12.12 N ATOM 192 CA LYS A 12 -4.683 2.574 -22.872 1.00 53.34 C ATOM 193 C LYS A 12 -3.676 3.277 -23.777 1.00 2.12 C ATOM 194 O LYS A 12 -3.402 2.825 -24.889 1.00 33.54 O ATOM 195 CB LYS A 12 -5.835 2.016 -23.711 1.00 60.13 C ATOM 196 CG LYS A 12 -6.693 3.090 -24.358 1.00 22.31 C ATOM 197 CD LYS A 12 -6.337 3.280 -25.823 1.00 13.31 C ATOM 198 CE LYS A 12 -7.458 3.974 -26.583 1.00 23.33 C ATOM 199 NZ LYS A 12 -7.344 3.764 -28.053 1.00 20.44 N ATOM 0 H LYS A 12 -5.661 4.313 -22.229 1.00 12.12 H new ATOM 0 HA LYS A 12 -4.178 1.751 -22.366 1.00 53.34 H new ATOM 0 HB2 LYS A 12 -5.427 1.371 -24.489 1.00 60.13 H new ATOM 0 HB3 LYS A 12 -6.465 1.392 -23.078 1.00 60.13 H new ATOM 0 HG2 LYS A 12 -7.745 2.818 -24.270 1.00 22.31 H new ATOM 0 HG3 LYS A 12 -6.562 4.032 -23.825 1.00 22.31 H new ATOM 0 HD2 LYS A 12 -5.423 3.868 -25.903 1.00 13.31 H new ATOM 0 HD3 LYS A 12 -6.133 2.311 -26.278 1.00 13.31 H new ATOM 0 HE2 LYS A 12 -8.420 3.597 -26.236 1.00 23.33 H new ATOM 0 HE3 LYS A 12 -7.437 5.042 -26.366 1.00 23.33 H new ATOM 0 HZ1 LYS A 12 -8.126 4.252 -28.535 1.00 20.44 H new ATOM 0 HZ2 LYS A 12 -6.437 4.146 -28.389 1.00 20.44 H new ATOM 0 HZ3 LYS A 12 -7.390 2.746 -28.263 1.00 20.44 H new ATOM 213 N LYS A 13 -3.125 4.385 -23.293 1.00 13.25 N ATOM 214 CA LYS A 13 -2.146 5.150 -24.055 1.00 64.32 C ATOM 215 C LYS A 13 -0.821 5.238 -23.305 1.00 3.44 C ATOM 216 O LYS A 13 0.132 4.529 -23.623 1.00 64.13 O ATOM 217 CB LYS A 13 -2.677 6.556 -24.342 1.00 3.12 C ATOM 218 CG LYS A 13 -3.709 7.033 -23.335 1.00 53.13 C ATOM 219 CD LYS A 13 -5.114 6.614 -23.736 1.00 41.43 C ATOM 220 CE LYS A 13 -5.941 7.806 -24.196 1.00 22.45 C ATOM 221 NZ LYS A 13 -7.395 7.598 -23.952 1.00 11.24 N ATOM 0 H LYS A 13 -3.341 4.773 -22.375 1.00 13.25 H new ATOM 0 HA LYS A 13 -1.975 4.634 -25.000 1.00 64.32 H new ATOM 0 HB2 LYS A 13 -1.841 7.256 -24.353 1.00 3.12 H new ATOM 0 HB3 LYS A 13 -3.119 6.572 -25.338 1.00 3.12 H new ATOM 0 HG2 LYS A 13 -3.474 6.627 -22.351 1.00 53.13 H new ATOM 0 HG3 LYS A 13 -3.662 8.119 -23.251 1.00 53.13 H new ATOM 0 HD2 LYS A 13 -5.060 5.876 -24.537 1.00 41.43 H new ATOM 0 HD3 LYS A 13 -5.606 6.132 -22.891 1.00 41.43 H new ATOM 0 HE2 LYS A 13 -5.609 8.702 -23.672 1.00 22.45 H new ATOM 0 HE3 LYS A 13 -5.772 7.977 -25.259 1.00 22.45 H new ATOM 0 HZ1 LYS A 13 -7.925 8.431 -24.279 1.00 11.24 H new ATOM 0 HZ2 LYS A 13 -7.718 6.757 -24.472 1.00 11.24 H new ATOM 0 HZ3 LYS A 13 -7.560 7.460 -22.934 1.00 11.24 H new ATOM 235 N ASN A 14 -0.769 6.113 -22.305 1.00 52.45 N ATOM 236 CA ASN A 14 0.439 6.294 -21.509 1.00 21.41 C ATOM 237 C ASN A 14 0.949 4.955 -20.984 1.00 2.01 C ATOM 238 O ASN A 14 2.145 4.783 -20.752 1.00 5.23 O ATOM 239 CB ASN A 14 0.167 7.243 -20.340 1.00 25.51 C ATOM 240 CG ASN A 14 1.004 8.506 -20.414 1.00 75.41 C ATOM 241 OD1 ASN A 14 0.896 9.279 -21.366 1.00 1.44 O ATOM 242 ND2 ASN A 14 1.843 8.719 -19.407 1.00 53.44 N ATOM 0 H ASN A 14 -1.550 6.708 -22.027 1.00 52.45 H new ATOM 0 HA ASN A 14 1.206 6.729 -22.150 1.00 21.41 H new ATOM 0 HB2 ASN A 14 -0.890 7.511 -20.331 1.00 25.51 H new ATOM 0 HB3 ASN A 14 0.373 6.728 -19.402 1.00 25.51 H new ATOM 0 HD21 ASN A 14 2.432 9.552 -19.402 1.00 53.44 H new ATOM 0 HD22 ASN A 14 1.898 8.050 -18.639 1.00 53.44 H new ATOM 249 N MET A 15 0.033 4.010 -20.800 1.00 22.11 N ATOM 250 CA MET A 15 0.391 2.686 -20.304 1.00 73.22 C ATOM 251 C MET A 15 1.381 2.003 -21.242 1.00 45.50 C ATOM 252 O MET A 15 2.444 1.553 -20.816 1.00 22.43 O ATOM 253 CB MET A 15 -0.861 1.821 -20.149 1.00 74.40 C ATOM 254 CG MET A 15 -0.618 0.530 -19.383 1.00 44.51 C ATOM 255 SD MET A 15 -1.426 0.516 -17.772 1.00 33.13 S ATOM 256 CE MET A 15 -0.031 0.196 -16.695 1.00 61.24 C ATOM 0 H MET A 15 -0.962 4.136 -20.987 1.00 22.11 H new ATOM 0 HA MET A 15 0.865 2.806 -19.330 1.00 73.22 H new ATOM 0 HB2 MET A 15 -1.630 2.399 -19.636 1.00 74.40 H new ATOM 0 HB3 MET A 15 -1.250 1.579 -21.138 1.00 74.40 H new ATOM 0 HG2 MET A 15 -0.979 -0.312 -19.974 1.00 44.51 H new ATOM 0 HG3 MET A 15 0.454 0.388 -19.249 1.00 44.51 H new ATOM 0 HE1 MET A 15 -0.371 0.158 -15.660 1.00 61.24 H new ATOM 0 HE2 MET A 15 0.424 -0.758 -16.962 1.00 61.24 H new ATOM 0 HE3 MET A 15 0.705 0.993 -16.806 1.00 61.24 H new ATOM 266 N ALA A 16 1.026 1.931 -22.520 1.00 53.15 N ATOM 267 CA ALA A 16 1.885 1.305 -23.518 1.00 54.21 C ATOM 268 C ALA A 16 3.055 2.213 -23.882 1.00 21.53 C ATOM 269 O ALA A 16 3.894 1.858 -24.711 1.00 1.34 O ATOM 270 CB ALA A 16 1.080 0.954 -24.761 1.00 45.22 C ATOM 0 H ALA A 16 0.149 2.298 -22.889 1.00 53.15 H new ATOM 0 HA ALA A 16 2.290 0.388 -23.090 1.00 54.21 H new ATOM 0 HB1 ALA A 16 1.734 0.487 -25.498 1.00 45.22 H new ATOM 0 HB2 ALA A 16 0.282 0.262 -24.494 1.00 45.22 H new ATOM 0 HB3 ALA A 16 0.647 1.861 -25.183 1.00 45.22 H new ATOM 276 N HIS A 17 3.105 3.385 -23.257 1.00 64.12 N ATOM 277 CA HIS A 17 4.174 4.344 -23.516 1.00 31.54 C ATOM 278 C HIS A 17 5.181 4.356 -22.370 1.00 3.12 C ATOM 279 O HIS A 17 6.304 4.837 -22.524 1.00 24.13 O ATOM 280 CB HIS A 17 3.594 5.744 -23.716 1.00 10.03 C ATOM 281 CG HIS A 17 3.772 6.273 -25.105 1.00 50.15 C ATOM 282 ND1 HIS A 17 2.810 7.016 -25.757 1.00 3.32 N ATOM 283 CD2 HIS A 17 4.809 6.164 -25.968 1.00 44.31 C ATOM 284 CE1 HIS A 17 3.248 7.340 -26.960 1.00 53.34 C ATOM 285 NE2 HIS A 17 4.459 6.836 -27.113 1.00 72.24 N ATOM 0 H HIS A 17 2.419 3.694 -22.568 1.00 64.12 H new ATOM 0 HA HIS A 17 4.690 4.040 -24.427 1.00 31.54 H new ATOM 0 HB2 HIS A 17 2.531 5.725 -23.477 1.00 10.03 H new ATOM 0 HB3 HIS A 17 4.067 6.428 -23.012 1.00 10.03 H new ATOM 0 HD2 HIS A 17 5.739 5.645 -25.789 1.00 44.31 H new ATOM 0 HE1 HIS A 17 2.707 7.919 -27.694 1.00 53.34 H new ATOM 0 HE2 HIS A 17 5.040 6.931 -27.946 1.00 72.24 H new ATOM 293 N ILE A 18 4.772 3.826 -21.222 1.00 73.25 N ATOM 294 CA ILE A 18 5.639 3.776 -20.052 1.00 13.22 C ATOM 295 C ILE A 18 6.982 3.137 -20.389 1.00 14.40 C ATOM 296 O ILE A 18 8.028 3.584 -19.919 1.00 43.15 O ATOM 297 CB ILE A 18 4.984 2.991 -18.900 1.00 4.35 C ATOM 298 CG1 ILE A 18 4.883 1.507 -19.257 1.00 51.15 C ATOM 299 CG2 ILE A 18 3.609 3.561 -18.584 1.00 63.14 C ATOM 300 CD1 ILE A 18 3.885 0.748 -18.411 1.00 54.44 C ATOM 0 H ILE A 18 3.845 3.425 -21.078 1.00 73.25 H new ATOM 0 HA ILE A 18 5.800 4.806 -19.734 1.00 13.22 H new ATOM 0 HB ILE A 18 5.609 3.090 -18.012 1.00 4.35 H new ATOM 0 HG12 ILE A 18 4.604 1.412 -20.306 1.00 51.15 H new ATOM 0 HG13 ILE A 18 5.865 1.047 -19.146 1.00 51.15 H new ATOM 0 HG21 ILE A 18 3.159 2.995 -17.768 1.00 63.14 H new ATOM 0 HG22 ILE A 18 3.707 4.606 -18.290 1.00 63.14 H new ATOM 0 HG23 ILE A 18 2.974 3.490 -19.467 1.00 63.14 H new ATOM 0 HD11 ILE A 18 3.867 -0.297 -18.720 1.00 54.44 H new ATOM 0 HD12 ILE A 18 4.175 0.811 -17.362 1.00 54.44 H new ATOM 0 HD13 ILE A 18 2.894 1.182 -18.541 1.00 54.44 H new ATOM 312 N ARG A 19 6.944 2.091 -21.207 1.00 71.40 N ATOM 313 CA ARG A 19 8.158 1.390 -21.608 1.00 41.41 C ATOM 314 C ARG A 19 8.754 2.012 -22.868 1.00 14.42 C ATOM 315 O ARG A 19 9.149 3.178 -22.869 1.00 1.34 O ATOM 316 CB ARG A 19 7.862 -0.091 -21.849 1.00 20.00 C ATOM 317 CG ARG A 19 8.782 -1.028 -21.083 1.00 75.32 C ATOM 318 CD ARG A 19 8.506 -2.484 -21.427 1.00 55.44 C ATOM 319 NE ARG A 19 7.645 -3.126 -20.438 1.00 20.32 N ATOM 320 CZ ARG A 19 7.283 -4.403 -20.497 1.00 25.21 C ATOM 321 NH1 ARG A 19 7.706 -5.170 -21.493 1.00 1.24 N ATOM 322 NH2 ARG A 19 6.498 -4.916 -19.558 1.00 51.33 N ATOM 0 H ARG A 19 6.086 1.710 -21.605 1.00 71.40 H new ATOM 0 HA ARG A 19 8.884 1.481 -20.800 1.00 41.41 H new ATOM 0 HB2 ARG A 19 6.830 -0.297 -21.566 1.00 20.00 H new ATOM 0 HB3 ARG A 19 7.949 -0.301 -22.915 1.00 20.00 H new ATOM 0 HG2 ARG A 19 9.820 -0.789 -21.313 1.00 75.32 H new ATOM 0 HG3 ARG A 19 8.650 -0.875 -20.012 1.00 75.32 H new ATOM 0 HD2 ARG A 19 8.036 -2.542 -22.409 1.00 55.44 H new ATOM 0 HD3 ARG A 19 9.449 -3.026 -21.493 1.00 55.44 H new ATOM 0 HE ARG A 19 7.303 -2.563 -19.659 1.00 20.32 H new ATOM 0 HH11 ARG A 19 8.311 -4.780 -22.216 1.00 1.24 H new ATOM 0 HH12 ARG A 19 7.427 -6.150 -21.536 1.00 1.24 H new ATOM 0 HH21 ARG A 19 6.172 -4.330 -18.790 1.00 51.33 H new ATOM 0 HH22 ARG A 19 6.221 -5.897 -19.605 1.00 51.33 H new