USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 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+ -164:sc= -0.108 (180deg=-0.312) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -83:sc= 1.17 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 X(o=0,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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -6.516 0.359 -9.825 1.00 21.53 N ATOM 66 CA LYS A 5 -6.249 0.858 -11.168 1.00 54.43 C ATOM 67 C LYS A 5 -7.442 1.646 -11.702 1.00 61.54 C ATOM 68 O LYS A 5 -7.799 1.531 -12.876 1.00 33.25 O ATOM 69 CB LYS A 5 -5.927 -0.302 -12.112 1.00 20.30 C ATOM 70 CG LYS A 5 -6.642 -1.594 -11.754 1.00 51.32 C ATOM 71 CD LYS A 5 -6.185 -2.746 -12.632 1.00 64.24 C ATOM 72 CE LYS A 5 -7.340 -3.332 -13.430 1.00 43.21 C ATOM 73 NZ LYS A 5 -6.896 -3.837 -14.759 1.00 14.20 N ATOM 0 HA LYS A 5 -5.388 1.525 -11.116 1.00 54.43 H new ATOM 0 HB2 LYS A 5 -6.196 -0.017 -13.129 1.00 20.30 H new ATOM 0 HB3 LYS A 5 -4.851 -0.478 -12.104 1.00 20.30 H new ATOM 0 HG2 LYS A 5 -6.455 -1.836 -10.708 1.00 51.32 H new ATOM 0 HG3 LYS A 5 -7.718 -1.457 -11.862 1.00 51.32 H new ATOM 0 HD2 LYS A 5 -5.409 -2.399 -13.314 1.00 64.24 H new ATOM 0 HD3 LYS A 5 -5.739 -3.523 -12.011 1.00 64.24 H new ATOM 0 HE2 LYS A 5 -7.795 -4.146 -12.866 1.00 43.21 H new ATOM 0 HE3 LYS A 5 -8.108 -2.571 -13.569 1.00 43.21 H new ATOM 0 HZ1 LYS A 5 -7.724 -3.975 -15.372 1.00 14.20 H new ATOM 0 HZ2 LYS A 5 -6.253 -3.146 -15.196 1.00 14.20 H new ATOM 0 HZ3 LYS A 5 -6.400 -4.743 -14.638 1.00 14.20 H new ATOM 87 N LEU A 6 -8.053 2.445 -10.836 1.00 1.54 N ATOM 88 CA LEU A 6 -9.205 3.254 -11.221 1.00 22.52 C ATOM 89 C LEU A 6 -8.972 3.924 -12.571 1.00 14.53 C ATOM 90 O LEU A 6 -9.891 4.046 -13.382 1.00 23.32 O ATOM 91 CB LEU A 6 -9.489 4.313 -10.154 1.00 73.43 C ATOM 92 CG LEU A 6 -10.828 4.189 -9.426 1.00 21.34 C ATOM 93 CD1 LEU A 6 -10.703 4.682 -7.993 1.00 12.25 C ATOM 94 CD2 LEU A 6 -11.911 4.960 -10.165 1.00 51.51 C ATOM 0 H LEU A 6 -7.771 2.551 -9.862 1.00 1.54 H new ATOM 0 HA LEU A 6 -10.069 2.595 -11.308 1.00 22.52 H new ATOM 0 HB2 LEU A 6 -8.690 4.277 -9.413 1.00 73.43 H new ATOM 0 HB3 LEU A 6 -9.443 5.295 -10.624 1.00 73.43 H new ATOM 0 HG LEU A 6 -11.112 3.137 -9.403 1.00 21.34 H new ATOM 0 HD11 LEU A 6 -11.665 4.586 -7.490 1.00 12.25 H new ATOM 0 HD12 LEU A 6 -9.958 4.086 -7.467 1.00 12.25 H new ATOM 0 HD13 LEU A 6 -10.396 5.728 -7.994 1.00 12.25 H new ATOM 0 HD21 LEU A 6 -12.857 4.860 -9.632 1.00 51.51 H new ATOM 0 HD22 LEU A 6 -11.635 6.013 -10.220 1.00 51.51 H new ATOM 0 HD23 LEU A 6 -12.019 4.560 -11.173 1.00 51.51 H new ATOM 106 N PHE A 7 -7.738 4.357 -12.806 1.00 10.01 N ATOM 107 CA PHE A 7 -7.384 5.015 -14.058 1.00 71.34 C ATOM 108 C PHE A 7 -6.240 4.282 -14.753 1.00 21.00 C ATOM 109 O PHE A 7 -5.906 4.577 -15.900 1.00 63.31 O ATOM 110 CB PHE A 7 -6.991 6.471 -13.801 1.00 64.31 C ATOM 111 CG PHE A 7 -7.401 7.406 -14.902 1.00 14.31 C ATOM 112 CD1 PHE A 7 -6.459 7.931 -15.771 1.00 63.22 C ATOM 113 CD2 PHE A 7 -8.731 7.762 -15.067 1.00 65.51 C ATOM 114 CE1 PHE A 7 -6.833 8.792 -16.786 1.00 34.34 C ATOM 115 CE2 PHE A 7 -9.111 8.622 -16.080 1.00 32.52 C ATOM 116 CZ PHE A 7 -8.161 9.138 -16.939 1.00 54.23 C ATOM 0 H PHE A 7 -6.966 4.264 -12.146 1.00 10.01 H new ATOM 0 HA PHE A 7 -8.257 4.992 -14.711 1.00 71.34 H new ATOM 0 HB2 PHE A 7 -7.445 6.802 -12.867 1.00 64.31 H new ATOM 0 HB3 PHE A 7 -5.911 6.529 -13.669 1.00 64.31 H new ATOM 0 HD1 PHE A 7 -5.419 7.664 -15.654 1.00 63.22 H new ATOM 0 HD2 PHE A 7 -9.478 7.363 -14.397 1.00 65.51 H new ATOM 0 HE1 PHE A 7 -6.088 9.193 -17.458 1.00 34.34 H new ATOM 0 HE2 PHE A 7 -10.150 8.890 -16.200 1.00 32.52 H new ATOM 0 HZ PHE A 7 -8.456 9.812 -17.730 1.00 54.23 H new ATOM 126 N ALA A 8 -5.643 3.326 -14.048 1.00 73.05 N ATOM 127 CA ALA A 8 -4.538 2.550 -14.597 1.00 20.13 C ATOM 128 C ALA A 8 -5.027 1.574 -15.662 1.00 12.24 C ATOM 129 O ALA A 8 -4.293 1.231 -16.588 1.00 71.24 O ATOM 130 CB ALA A 8 -3.816 1.803 -13.485 1.00 65.35 C ATOM 0 H ALA A 8 -5.906 3.071 -13.096 1.00 73.05 H new ATOM 0 HA ALA A 8 -3.840 3.241 -15.069 1.00 20.13 H new ATOM 0 HB1 ALA A 8 -2.993 1.227 -13.908 1.00 65.35 H new ATOM 0 HB2 ALA A 8 -3.424 2.518 -12.761 1.00 65.35 H new ATOM 0 HB3 ALA A 8 -4.513 1.128 -12.988 1.00 65.35 H new ATOM 136 N LYS A 9 -6.272 1.130 -15.523 1.00 63.31 N ATOM 137 CA LYS A 9 -6.860 0.193 -16.473 1.00 54.53 C ATOM 138 C LYS A 9 -7.512 0.936 -17.636 1.00 34.45 C ATOM 139 O LYS A 9 -7.519 0.451 -18.768 1.00 1.34 O ATOM 140 CB LYS A 9 -7.895 -0.691 -15.774 1.00 73.24 C ATOM 141 CG LYS A 9 -9.009 0.092 -15.100 1.00 64.30 C ATOM 142 CD LYS A 9 -10.378 -0.362 -15.578 1.00 2.20 C ATOM 143 CE LYS A 9 -10.756 -1.712 -14.987 1.00 45.52 C ATOM 144 NZ LYS A 9 -12.149 -2.100 -15.339 1.00 33.52 N ATOM 0 H LYS A 9 -6.893 1.404 -14.762 1.00 63.31 H new ATOM 0 HA LYS A 9 -6.062 -0.436 -16.868 1.00 54.53 H new ATOM 0 HB2 LYS A 9 -8.332 -1.372 -16.505 1.00 73.24 H new ATOM 0 HB3 LYS A 9 -7.391 -1.305 -15.028 1.00 73.24 H new ATOM 0 HG2 LYS A 9 -8.940 -0.033 -14.019 1.00 64.30 H new ATOM 0 HG3 LYS A 9 -8.884 1.155 -15.307 1.00 64.30 H new ATOM 0 HD2 LYS A 9 -11.126 0.380 -15.300 1.00 2.20 H new ATOM 0 HD3 LYS A 9 -10.382 -0.426 -16.666 1.00 2.20 H new ATOM 0 HE2 LYS A 9 -10.065 -2.473 -15.348 1.00 45.52 H new ATOM 0 HE3 LYS A 9 -10.652 -1.676 -13.903 1.00 45.52 H new ATOM 0 HZ1 LYS A 9 -12.369 -3.025 -14.918 1.00 33.52 H new ATOM 0 HZ2 LYS A 9 -12.811 -1.387 -14.972 1.00 33.52 H new ATOM 0 HZ3 LYS A 9 -12.242 -2.159 -16.373 1.00 33.52 H new ATOM 158 N ILE A 10 -8.058 2.113 -17.348 1.00 71.43 N ATOM 159 CA ILE A 10 -8.710 2.922 -18.371 1.00 22.33 C ATOM 160 C ILE A 10 -7.685 3.556 -19.305 1.00 54.14 C ATOM 161 O ILE A 10 -7.981 3.844 -20.466 1.00 1.13 O ATOM 162 CB ILE A 10 -9.573 4.032 -17.744 1.00 13.40 C ATOM 163 CG1 ILE A 10 -8.705 5.238 -17.379 1.00 13.42 C ATOM 164 CG2 ILE A 10 -10.303 3.507 -16.517 1.00 21.03 C ATOM 165 CD1 ILE A 10 -8.611 6.270 -18.481 1.00 3.55 C ATOM 0 H ILE A 10 -8.062 2.527 -16.416 1.00 71.43 H new ATOM 0 HA ILE A 10 -9.353 2.252 -18.942 1.00 22.33 H new ATOM 0 HB ILE A 10 -10.316 4.351 -18.475 1.00 13.40 H new ATOM 0 HG12 ILE A 10 -9.111 5.710 -16.484 1.00 13.42 H new ATOM 0 HG13 ILE A 10 -7.702 4.892 -17.130 1.00 13.42 H new ATOM 0 HG21 ILE A 10 -10.909 4.304 -16.085 1.00 21.03 H new ATOM 0 HG22 ILE A 10 -10.948 2.676 -16.805 1.00 21.03 H new ATOM 0 HG23 ILE A 10 -9.576 3.164 -15.780 1.00 21.03 H new ATOM 0 HD11 ILE A 10 -7.980 7.096 -18.153 1.00 3.55 H new ATOM 0 HD12 ILE A 10 -8.177 5.814 -19.371 1.00 3.55 H new ATOM 0 HD13 ILE A 10 -9.608 6.645 -18.715 1.00 3.55 H new ATOM 177 N THR A 11 -6.478 3.770 -18.793 1.00 5.31 N ATOM 178 CA THR A 11 -5.408 4.370 -19.581 1.00 72.31 C ATOM 179 C THR A 11 -4.671 3.316 -20.399 1.00 72.34 C ATOM 180 O THR A 11 -4.115 2.365 -19.850 1.00 21.22 O ATOM 181 CB THR A 11 -4.396 5.108 -18.685 1.00 41.01 C ATOM 182 OG1 THR A 11 -3.998 4.265 -17.598 1.00 64.03 O ATOM 183 CG2 THR A 11 -4.994 6.397 -18.141 1.00 61.31 C ATOM 0 H THR A 11 -6.216 3.537 -17.835 1.00 5.31 H new ATOM 0 HA THR A 11 -5.876 5.088 -20.255 1.00 72.31 H new ATOM 0 HB THR A 11 -3.524 5.357 -19.289 1.00 41.01 H new ATOM 0 HG1 THR A 11 -4.660 4.325 -16.878 1.00 64.03 H new ATOM 0 HG21 THR A 11 -4.261 6.901 -17.511 1.00 61.31 H new ATOM 0 HG22 THR A 11 -5.269 7.049 -18.970 1.00 61.31 H new ATOM 0 HG23 THR A 11 -5.881 6.166 -17.551 1.00 61.31 H new ATOM 191 N LYS A 12 -4.670 3.490 -21.717 1.00 1.34 N ATOM 192 CA LYS A 12 -3.999 2.555 -22.612 1.00 53.42 C ATOM 193 C LYS A 12 -2.910 3.258 -23.416 1.00 40.20 C ATOM 194 O LYS A 12 -2.426 2.732 -24.418 1.00 63.31 O ATOM 195 CB LYS A 12 -5.012 1.910 -23.561 1.00 11.31 C ATOM 196 CG LYS A 12 -5.975 2.903 -24.189 1.00 62.12 C ATOM 197 CD LYS A 12 -7.206 3.111 -23.323 1.00 23.11 C ATOM 198 CE LYS A 12 -8.385 3.613 -24.141 1.00 50.54 C ATOM 199 NZ LYS A 12 -9.684 3.354 -23.460 1.00 44.33 N ATOM 0 H LYS A 12 -5.127 4.271 -22.189 1.00 1.34 H new ATOM 0 HA LYS A 12 -3.534 1.779 -22.004 1.00 53.42 H new ATOM 0 HB2 LYS A 12 -4.474 1.388 -24.352 1.00 11.31 H new ATOM 0 HB3 LYS A 12 -5.583 1.159 -23.014 1.00 11.31 H new ATOM 0 HG2 LYS A 12 -5.469 3.857 -24.339 1.00 62.12 H new ATOM 0 HG3 LYS A 12 -6.278 2.545 -25.173 1.00 62.12 H new ATOM 0 HD2 LYS A 12 -7.473 2.173 -22.837 1.00 23.11 H new ATOM 0 HD3 LYS A 12 -6.979 3.827 -22.533 1.00 23.11 H new ATOM 0 HE2 LYS A 12 -8.275 4.683 -24.318 1.00 50.54 H new ATOM 0 HE3 LYS A 12 -8.383 3.127 -25.117 1.00 50.54 H new ATOM 0 HZ1 LYS A 12 -10.463 3.711 -24.050 1.00 44.33 H new ATOM 0 HZ2 LYS A 12 -9.801 2.331 -23.314 1.00 44.33 H new ATOM 0 HZ3 LYS A 12 -9.696 3.839 -22.540 1.00 44.33 H new ATOM 213 N LYS A 13 -2.528 4.450 -22.970 1.00 25.11 N ATOM 214 CA LYS A 13 -1.493 5.225 -23.645 1.00 73.54 C ATOM 215 C LYS A 13 -0.177 5.162 -22.877 1.00 13.04 C ATOM 216 O LYS A 13 0.781 4.529 -23.318 1.00 53.44 O ATOM 217 CB LYS A 13 -1.937 6.681 -23.800 1.00 72.10 C ATOM 218 CG LYS A 13 -3.421 6.893 -23.558 1.00 14.44 C ATOM 219 CD LYS A 13 -3.884 8.243 -24.080 1.00 11.34 C ATOM 220 CE LYS A 13 -5.338 8.201 -24.524 1.00 32.34 C ATOM 221 NZ LYS A 13 -6.274 8.280 -23.368 1.00 23.03 N ATOM 0 H LYS A 13 -2.920 4.901 -22.143 1.00 25.11 H new ATOM 0 HA LYS A 13 -1.337 4.792 -24.633 1.00 73.54 H new ATOM 0 HB2 LYS A 13 -1.372 7.301 -23.104 1.00 72.10 H new ATOM 0 HB3 LYS A 13 -1.689 7.023 -24.805 1.00 72.10 H new ATOM 0 HG2 LYS A 13 -3.987 6.100 -24.046 1.00 14.44 H new ATOM 0 HG3 LYS A 13 -3.630 6.823 -22.490 1.00 14.44 H new ATOM 0 HD2 LYS A 13 -3.762 8.996 -23.302 1.00 11.34 H new ATOM 0 HD3 LYS A 13 -3.255 8.545 -24.918 1.00 11.34 H new ATOM 0 HE2 LYS A 13 -5.533 9.028 -25.206 1.00 32.34 H new ATOM 0 HE3 LYS A 13 -5.522 7.280 -25.078 1.00 32.34 H new ATOM 0 HZ1 LYS A 13 -7.255 8.248 -23.713 1.00 23.03 H new ATOM 0 HZ2 LYS A 13 -6.105 7.477 -22.729 1.00 23.03 H new ATOM 0 HZ3 LYS A 13 -6.116 9.170 -22.854 1.00 23.03 H new ATOM 235 N ASN A 14 -0.139 5.821 -21.723 1.00 50.53 N ATOM 236 CA ASN A 14 1.060 5.840 -20.893 1.00 34.44 C ATOM 237 C ASN A 14 1.410 4.435 -20.413 1.00 20.54 C ATOM 238 O ASN A 14 2.539 4.172 -20.000 1.00 4.51 O ATOM 239 CB ASN A 14 0.859 6.766 -19.691 1.00 71.15 C ATOM 240 CG ASN A 14 1.761 7.984 -19.744 1.00 13.03 C ATOM 241 OD1 ASN A 14 2.895 7.951 -19.267 1.00 2.21 O ATOM 242 ND2 ASN A 14 1.258 9.067 -20.325 1.00 4.31 N ATOM 0 H ASN A 14 -0.924 6.349 -21.342 1.00 50.53 H new ATOM 0 HA ASN A 14 1.885 6.215 -21.498 1.00 34.44 H new ATOM 0 HB2 ASN A 14 -0.181 7.089 -19.654 1.00 71.15 H new ATOM 0 HB3 ASN A 14 1.054 6.212 -18.772 1.00 71.15 H new ATOM 0 HD21 ASN A 14 1.817 9.918 -20.389 1.00 4.31 H new ATOM 0 HD22 ASN A 14 0.312 9.048 -20.707 1.00 4.31 H new ATOM 249 N MET A 15 0.434 3.535 -20.470 1.00 73.34 N ATOM 250 CA MET A 15 0.640 2.156 -20.043 1.00 73.43 C ATOM 251 C MET A 15 1.753 1.497 -20.851 1.00 61.34 C ATOM 252 O MET A 15 2.702 0.952 -20.289 1.00 21.25 O ATOM 253 CB MET A 15 -0.656 1.355 -20.190 1.00 65.23 C ATOM 254 CG MET A 15 -0.610 -0.005 -19.511 1.00 41.55 C ATOM 255 SD MET A 15 -1.709 -0.106 -18.085 1.00 64.04 S ATOM 256 CE MET A 15 -2.579 -1.631 -18.437 1.00 32.43 C ATOM 0 H MET A 15 -0.507 3.736 -20.808 1.00 73.34 H new ATOM 0 HA MET A 15 0.935 2.167 -18.994 1.00 73.43 H new ATOM 0 HB2 MET A 15 -1.480 1.933 -19.772 1.00 65.23 H new ATOM 0 HB3 MET A 15 -0.869 1.216 -21.250 1.00 65.23 H new ATOM 0 HG2 MET A 15 -0.884 -0.776 -20.231 1.00 41.55 H new ATOM 0 HG3 MET A 15 0.412 -0.214 -19.193 1.00 41.55 H new ATOM 0 HE1 MET A 15 -3.298 -1.832 -17.642 1.00 32.43 H new ATOM 0 HE2 MET A 15 -3.105 -1.539 -19.387 1.00 32.43 H new ATOM 0 HE3 MET A 15 -1.865 -2.452 -18.496 1.00 32.43 H new ATOM 266 N ALA A 16 1.630 1.550 -22.174 1.00 11.54 N ATOM 267 CA ALA A 16 2.627 0.960 -23.058 1.00 52.43 C ATOM 268 C ALA A 16 3.880 1.827 -23.129 1.00 34.21 C ATOM 269 O ALA A 16 4.838 1.495 -23.828 1.00 33.33 O ATOM 270 CB ALA A 16 2.044 0.757 -24.449 1.00 50.30 C ATOM 0 H ALA A 16 0.850 1.996 -22.656 1.00 11.54 H new ATOM 0 HA ALA A 16 2.911 -0.010 -22.649 1.00 52.43 H new ATOM 0 HB1 ALA A 16 2.799 0.316 -25.099 1.00 50.30 H new ATOM 0 HB2 ALA A 16 1.183 0.091 -24.389 1.00 50.30 H new ATOM 0 HB3 ALA A 16 1.732 1.718 -24.856 1.00 50.30 H new ATOM 276 N HIS A 17 3.866 2.939 -22.402 1.00 10.43 N ATOM 277 CA HIS A 17 5.002 3.854 -22.382 1.00 50.14 C ATOM 278 C HIS A 17 5.787 3.718 -21.081 1.00 52.20 C ATOM 279 O HIS A 17 6.938 4.146 -20.992 1.00 11.31 O ATOM 280 CB HIS A 17 4.525 5.296 -22.556 1.00 4.51 C ATOM 281 CG HIS A 17 4.972 5.924 -23.840 1.00 55.25 C ATOM 282 ND1 HIS A 17 6.148 6.633 -23.963 1.00 13.51 N ATOM 283 CD2 HIS A 17 4.392 5.945 -25.064 1.00 24.23 C ATOM 284 CE1 HIS A 17 6.272 7.065 -25.205 1.00 71.34 C ATOM 285 NE2 HIS A 17 5.220 6.660 -25.894 1.00 61.21 N ATOM 0 H HIS A 17 3.081 3.229 -21.819 1.00 10.43 H new ATOM 0 HA HIS A 17 5.661 3.595 -23.211 1.00 50.14 H new ATOM 0 HB2 HIS A 17 3.436 5.318 -22.510 1.00 4.51 H new ATOM 0 HB3 HIS A 17 4.891 5.894 -21.722 1.00 4.51 H new ATOM 0 HD2 HIS A 17 3.453 5.485 -25.336 1.00 24.23 H new ATOM 0 HE1 HIS A 17 7.094 7.650 -25.592 1.00 71.34 H new ATOM 0 HE2 HIS A 17 5.050 6.848 -26.882 1.00 61.21 H new ATOM 293 N ILE A 18 5.156 3.121 -20.075 1.00 44.12 N ATOM 294 CA ILE A 18 5.796 2.929 -18.780 1.00 2.23 C ATOM 295 C ILE A 18 7.151 2.245 -18.931 1.00 53.44 C ATOM 296 O ILE A 18 8.113 2.594 -18.247 1.00 63.44 O ATOM 297 CB ILE A 18 4.914 2.092 -17.835 1.00 1.13 C ATOM 298 CG1 ILE A 18 4.818 0.649 -18.335 1.00 44.45 C ATOM 299 CG2 ILE A 18 3.529 2.710 -17.717 1.00 1.45 C ATOM 300 CD1 ILE A 18 3.655 -0.118 -17.748 1.00 21.33 C ATOM 0 H ILE A 18 4.203 2.762 -20.132 1.00 44.12 H new ATOM 0 HA ILE A 18 5.938 3.920 -18.349 1.00 2.23 H new ATOM 0 HB ILE A 18 5.373 2.084 -16.846 1.00 1.13 H new ATOM 0 HG12 ILE A 18 4.728 0.655 -19.421 1.00 44.45 H new ATOM 0 HG13 ILE A 18 5.745 0.128 -18.095 1.00 44.45 H new ATOM 0 HG21 ILE A 18 2.917 2.107 -17.046 1.00 1.45 H new ATOM 0 HG22 ILE A 18 3.615 3.721 -17.320 1.00 1.45 H new ATOM 0 HG23 ILE A 18 3.061 2.745 -18.701 1.00 1.45 H new ATOM 0 HD11 ILE A 18 3.650 -1.132 -18.147 1.00 21.33 H new ATOM 0 HD12 ILE A 18 3.754 -0.155 -16.663 1.00 21.33 H new ATOM 0 HD13 ILE A 18 2.721 0.380 -18.010 1.00 21.33 H new ATOM 312 N ARG A 19 7.218 1.272 -19.833 1.00 61.24 N ATOM 313 CA ARG A 19 8.455 0.539 -20.076 1.00 1.22 C ATOM 314 C ARG A 19 9.073 0.943 -21.411 1.00 44.11 C ATOM 315 O ARG A 19 8.759 2.000 -21.957 1.00 54.54 O ATOM 316 CB ARG A 19 8.192 -0.968 -20.058 1.00 42.34 C ATOM 317 CG ARG A 19 8.682 -1.657 -18.795 1.00 52.22 C ATOM 318 CD ARG A 19 9.061 -3.105 -19.062 1.00 22.00 C ATOM 319 NE ARG A 19 7.938 -3.877 -19.587 1.00 64.21 N ATOM 320 CZ ARG A 19 8.057 -5.107 -20.076 1.00 53.41 C ATOM 321 NH1 ARG A 19 9.242 -5.700 -20.106 1.00 72.35 N ATOM 322 NH2 ARG A 19 6.988 -5.745 -20.536 1.00 10.13 N ATOM 0 H ARG A 19 6.430 0.973 -20.408 1.00 61.24 H new ATOM 0 HA ARG A 19 9.157 0.787 -19.280 1.00 1.22 H new ATOM 0 HB2 ARG A 19 7.121 -1.143 -20.165 1.00 42.34 H new ATOM 0 HB3 ARG A 19 8.677 -1.423 -20.922 1.00 42.34 H new ATOM 0 HG2 ARG A 19 9.544 -1.121 -18.398 1.00 52.22 H new ATOM 0 HG3 ARG A 19 7.904 -1.618 -18.033 1.00 52.22 H new ATOM 0 HD2 ARG A 19 9.887 -3.138 -19.772 1.00 22.00 H new ATOM 0 HD3 ARG A 19 9.416 -3.563 -18.139 1.00 22.00 H new ATOM 0 HE ARG A 19 7.012 -3.449 -19.578 1.00 64.21 H new ATOM 0 HH11 ARG A 19 10.065 -5.212 -19.753 1.00 72.35 H new ATOM 0 HH12 ARG A 19 9.330 -6.644 -20.482 1.00 72.35 H new ATOM 0 HH21 ARG A 19 6.075 -5.291 -20.514 1.00 10.13 H new ATOM 0 HH22 ARG A 19 7.080 -6.689 -20.911 1.00 10.13 H new