USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 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+ -156:sc= -0.538 (180deg=-1.57!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -82:sc= 1.17 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -118:sc= -0.0729 (180deg=-1.02) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.011) 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 -6.628 0.604 -9.671 1.00 23.11 N ATOM 66 CA LYS A 5 -6.419 0.977 -11.065 1.00 10.42 C ATOM 67 C LYS A 5 -7.624 1.736 -11.611 1.00 51.41 C ATOM 68 O LYS A 5 -7.985 1.591 -12.780 1.00 23.21 O ATOM 69 CB LYS A 5 -6.160 -0.269 -11.915 1.00 4.43 C ATOM 70 CG LYS A 5 -6.701 -1.548 -11.300 1.00 1.31 C ATOM 71 CD LYS A 5 -6.973 -2.603 -12.358 1.00 60.43 C ATOM 72 CE LYS A 5 -5.692 -3.038 -13.054 1.00 32.52 C ATOM 73 NZ LYS A 5 -5.825 -2.999 -14.536 1.00 73.45 N ATOM 0 HA LYS A 5 -5.547 1.630 -11.114 1.00 10.42 H new ATOM 0 HB2 LYS A 5 -6.611 -0.129 -12.897 1.00 4.43 H new ATOM 0 HB3 LYS A 5 -5.086 -0.376 -12.070 1.00 4.43 H new ATOM 0 HG2 LYS A 5 -5.986 -1.935 -10.574 1.00 1.31 H new ATOM 0 HG3 LYS A 5 -7.620 -1.331 -10.756 1.00 1.31 H new ATOM 0 HD2 LYS A 5 -7.449 -3.468 -11.897 1.00 60.43 H new ATOM 0 HD3 LYS A 5 -7.673 -2.209 -13.095 1.00 60.43 H new ATOM 0 HE2 LYS A 5 -4.873 -2.388 -12.746 1.00 32.52 H new ATOM 0 HE3 LYS A 5 -5.433 -4.049 -12.739 1.00 32.52 H new ATOM 0 HZ1 LYS A 5 -5.139 -3.653 -14.963 1.00 73.45 H new ATOM 0 HZ2 LYS A 5 -6.788 -3.283 -14.806 1.00 73.45 H new ATOM 0 HZ3 LYS A 5 -5.641 -2.033 -14.876 1.00 73.45 H new ATOM 87 N LEU A 6 -8.242 2.547 -10.760 1.00 14.24 N ATOM 88 CA LEU A 6 -9.407 3.331 -11.158 1.00 24.14 C ATOM 89 C LEU A 6 -9.195 3.963 -12.530 1.00 25.34 C ATOM 90 O LEU A 6 -10.120 4.041 -13.338 1.00 65.04 O ATOM 91 CB LEU A 6 -9.692 4.419 -10.121 1.00 50.10 C ATOM 92 CG LEU A 6 -11.072 4.375 -9.464 1.00 71.21 C ATOM 93 CD1 LEU A 6 -11.019 4.978 -8.069 1.00 62.20 C ATOM 94 CD2 LEU A 6 -12.095 5.103 -10.323 1.00 53.33 C ATOM 0 H LEU A 6 -7.956 2.679 -9.790 1.00 14.24 H new ATOM 0 HA LEU A 6 -10.264 2.660 -11.216 1.00 24.14 H new ATOM 0 HB2 LEU A 6 -8.937 4.353 -9.338 1.00 50.10 H new ATOM 0 HB3 LEU A 6 -9.571 5.390 -10.600 1.00 50.10 H new ATOM 0 HG LEU A 6 -11.378 3.332 -9.375 1.00 71.21 H new ATOM 0 HD11 LEU A 6 -12.010 4.938 -7.617 1.00 62.20 H new ATOM 0 HD12 LEU A 6 -10.317 4.413 -7.455 1.00 62.20 H new ATOM 0 HD13 LEU A 6 -10.691 6.016 -8.133 1.00 62.20 H new ATOM 0 HD21 LEU A 6 -13.071 5.062 -9.840 1.00 53.33 H new ATOM 0 HD22 LEU A 6 -11.794 6.144 -10.444 1.00 53.33 H new ATOM 0 HD23 LEU A 6 -12.154 4.626 -11.301 1.00 53.33 H new ATOM 106 N PHE A 7 -7.970 4.410 -12.786 1.00 41.52 N ATOM 107 CA PHE A 7 -7.636 5.034 -14.061 1.00 45.42 C ATOM 108 C PHE A 7 -6.492 4.292 -14.746 1.00 44.52 C ATOM 109 O PHE A 7 -6.172 4.557 -15.905 1.00 5.24 O ATOM 110 CB PHE A 7 -7.254 6.501 -13.851 1.00 3.02 C ATOM 111 CG PHE A 7 -7.706 7.404 -14.963 1.00 32.32 C ATOM 112 CD1 PHE A 7 -6.793 7.926 -15.864 1.00 62.12 C ATOM 113 CD2 PHE A 7 -9.045 7.730 -15.106 1.00 51.41 C ATOM 114 CE1 PHE A 7 -7.206 8.757 -16.889 1.00 20.41 C ATOM 115 CE2 PHE A 7 -9.464 8.560 -16.129 1.00 11.11 C ATOM 116 CZ PHE A 7 -8.543 9.075 -17.021 1.00 34.24 C ATOM 0 H PHE A 7 -7.193 4.352 -12.128 1.00 41.52 H new ATOM 0 HA PHE A 7 -8.515 4.983 -14.703 1.00 45.42 H new ATOM 0 HB2 PHE A 7 -7.685 6.850 -12.913 1.00 3.02 H new ATOM 0 HB3 PHE A 7 -6.171 6.575 -13.751 1.00 3.02 H new ATOM 0 HD1 PHE A 7 -5.746 7.681 -15.765 1.00 62.12 H new ATOM 0 HD2 PHE A 7 -9.769 7.331 -14.411 1.00 51.41 H new ATOM 0 HE1 PHE A 7 -6.484 9.157 -17.585 1.00 20.41 H new ATOM 0 HE2 PHE A 7 -10.511 8.806 -16.231 1.00 11.11 H new ATOM 0 HZ PHE A 7 -8.868 9.725 -17.820 1.00 34.24 H new ATOM 126 N ALA A 8 -5.879 3.362 -14.021 1.00 10.51 N ATOM 127 CA ALA A 8 -4.772 2.581 -14.558 1.00 10.00 C ATOM 128 C ALA A 8 -5.263 1.572 -15.590 1.00 64.34 C ATOM 129 O ALA A 8 -4.529 1.197 -16.505 1.00 62.03 O ATOM 130 CB ALA A 8 -4.032 1.872 -13.433 1.00 74.55 C ATOM 0 H ALA A 8 -6.131 3.131 -13.060 1.00 10.51 H new ATOM 0 HA ALA A 8 -4.084 3.265 -15.056 1.00 10.00 H new ATOM 0 HB1 ALA A 8 -3.208 1.292 -13.848 1.00 74.55 H new ATOM 0 HB2 ALA A 8 -3.640 2.610 -12.733 1.00 74.55 H new ATOM 0 HB3 ALA A 8 -4.717 1.205 -12.910 1.00 74.55 H new ATOM 136 N LYS A 9 -6.508 1.134 -15.438 1.00 22.02 N ATOM 137 CA LYS A 9 -7.098 0.168 -16.357 1.00 22.01 C ATOM 138 C LYS A 9 -7.766 0.873 -17.533 1.00 4.51 C ATOM 139 O LYS A 9 -7.778 0.359 -18.651 1.00 72.34 O ATOM 140 CB LYS A 9 -8.120 -0.705 -15.625 1.00 2.10 C ATOM 141 CG LYS A 9 -9.228 0.088 -14.955 1.00 54.32 C ATOM 142 CD LYS A 9 -10.601 -0.394 -15.392 1.00 35.21 C ATOM 143 CE LYS A 9 -11.595 -0.363 -14.241 1.00 33.21 C ATOM 144 NZ LYS A 9 -12.106 1.012 -13.986 1.00 4.44 N ATOM 0 H LYS A 9 -7.129 1.433 -14.686 1.00 22.02 H new ATOM 0 HA LYS A 9 -6.298 -0.464 -16.742 1.00 22.01 H new ATOM 0 HB2 LYS A 9 -8.563 -1.404 -16.335 1.00 2.10 H new ATOM 0 HB3 LYS A 9 -7.604 -1.300 -14.872 1.00 2.10 H new ATOM 0 HG2 LYS A 9 -9.137 -0.002 -13.872 1.00 54.32 H new ATOM 0 HG3 LYS A 9 -9.118 1.145 -15.198 1.00 54.32 H new ATOM 0 HD2 LYS A 9 -10.966 0.233 -16.206 1.00 35.21 H new ATOM 0 HD3 LYS A 9 -10.525 -1.409 -15.781 1.00 35.21 H new ATOM 0 HE2 LYS A 9 -12.431 -1.025 -14.465 1.00 33.21 H new ATOM 0 HE3 LYS A 9 -11.118 -0.746 -13.339 1.00 33.21 H new ATOM 0 HZ1 LYS A 9 -12.780 0.991 -13.195 1.00 4.44 H new ATOM 0 HZ2 LYS A 9 -11.311 1.639 -13.747 1.00 4.44 H new ATOM 0 HZ3 LYS A 9 -12.584 1.368 -14.838 1.00 4.44 H new ATOM 158 N ILE A 10 -8.318 2.054 -17.273 1.00 22.33 N ATOM 159 CA ILE A 10 -8.985 2.830 -18.311 1.00 24.13 C ATOM 160 C ILE A 10 -7.973 3.451 -19.268 1.00 70.11 C ATOM 161 O ILE A 10 -8.278 3.704 -20.434 1.00 14.31 O ATOM 162 CB ILE A 10 -9.855 3.947 -17.706 1.00 54.24 C ATOM 163 CG1 ILE A 10 -8.996 5.168 -17.370 1.00 74.12 C ATOM 164 CG2 ILE A 10 -10.578 3.443 -16.466 1.00 2.21 C ATOM 165 CD1 ILE A 10 -8.912 6.176 -18.495 1.00 61.41 C ATOM 0 H ILE A 10 -8.316 2.494 -16.353 1.00 22.33 H new ATOM 0 HA ILE A 10 -9.625 2.139 -18.860 1.00 24.13 H new ATOM 0 HB ILE A 10 -10.602 4.244 -18.442 1.00 54.24 H new ATOM 0 HG12 ILE A 10 -9.404 5.657 -16.485 1.00 74.12 H new ATOM 0 HG13 ILE A 10 -7.990 4.835 -17.115 1.00 74.12 H new ATOM 0 HG21 ILE A 10 -11.189 4.244 -16.050 1.00 2.21 H new ATOM 0 HG22 ILE A 10 -11.217 2.602 -16.734 1.00 2.21 H new ATOM 0 HG23 ILE A 10 -9.847 3.122 -15.724 1.00 2.21 H new ATOM 0 HD11 ILE A 10 -8.288 7.014 -18.186 1.00 61.41 H new ATOM 0 HD12 ILE A 10 -8.476 5.703 -19.375 1.00 61.41 H new ATOM 0 HD13 ILE A 10 -9.912 6.537 -18.735 1.00 61.41 H new ATOM 177 N THR A 11 -6.765 3.693 -18.769 1.00 21.23 N ATOM 178 CA THR A 11 -5.707 4.283 -19.579 1.00 51.30 C ATOM 179 C THR A 11 -4.966 3.217 -20.378 1.00 11.13 C ATOM 180 O THR A 11 -4.398 2.284 -19.810 1.00 3.11 O ATOM 181 CB THR A 11 -4.695 5.052 -18.708 1.00 54.14 C ATOM 182 OG1 THR A 11 -4.274 4.236 -17.610 1.00 34.31 O ATOM 183 CG2 THR A 11 -5.305 6.343 -18.183 1.00 43.20 C ATOM 0 H THR A 11 -6.495 3.489 -17.807 1.00 21.23 H new ATOM 0 HA THR A 11 -6.187 4.980 -20.266 1.00 51.30 H new ATOM 0 HB THR A 11 -3.832 5.301 -19.326 1.00 54.14 H new ATOM 0 HG1 THR A 11 -4.938 4.288 -16.891 1.00 34.31 H new ATOM 0 HG21 THR A 11 -4.572 6.869 -17.571 1.00 43.20 H new ATOM 0 HG22 THR A 11 -5.597 6.975 -19.022 1.00 43.20 H new ATOM 0 HG23 THR A 11 -6.183 6.112 -17.580 1.00 43.20 H new ATOM 191 N LYS A 12 -4.975 3.361 -21.699 1.00 32.05 N ATOM 192 CA LYS A 12 -4.302 2.411 -22.577 1.00 11.43 C ATOM 193 C LYS A 12 -3.226 3.105 -23.406 1.00 13.41 C ATOM 194 O LYS A 12 -2.744 2.559 -24.398 1.00 41.34 O ATOM 195 CB LYS A 12 -5.316 1.734 -23.501 1.00 62.45 C ATOM 196 CG LYS A 12 -6.294 2.701 -24.144 1.00 55.13 C ATOM 197 CD LYS A 12 -7.520 2.916 -23.272 1.00 72.14 C ATOM 198 CE LYS A 12 -8.711 3.389 -24.092 1.00 0.43 C ATOM 199 NZ LYS A 12 -9.654 2.277 -24.394 1.00 11.15 N ATOM 0 H LYS A 12 -5.441 4.127 -22.185 1.00 32.05 H new ATOM 0 HA LYS A 12 -3.824 1.654 -21.955 1.00 11.43 H new ATOM 0 HB2 LYS A 12 -4.780 1.198 -24.284 1.00 62.45 H new ATOM 0 HB3 LYS A 12 -5.874 0.991 -22.931 1.00 62.45 H new ATOM 0 HG2 LYS A 12 -5.800 3.656 -24.320 1.00 55.13 H new ATOM 0 HG3 LYS A 12 -6.601 2.317 -25.117 1.00 55.13 H new ATOM 0 HD2 LYS A 12 -7.774 1.986 -22.763 1.00 72.14 H new ATOM 0 HD3 LYS A 12 -7.294 3.651 -22.499 1.00 72.14 H new ATOM 0 HE2 LYS A 12 -9.237 4.174 -23.549 1.00 0.43 H new ATOM 0 HE3 LYS A 12 -8.358 3.829 -25.025 1.00 0.43 H new ATOM 0 HZ1 LYS A 12 -10.451 2.640 -24.954 1.00 11.15 H new ATOM 0 HZ2 LYS A 12 -9.159 1.539 -24.935 1.00 11.15 H new ATOM 0 HZ3 LYS A 12 -10.011 1.873 -23.505 1.00 11.15 H new ATOM 213 N LYS A 13 -2.853 4.312 -22.992 1.00 71.42 N ATOM 214 CA LYS A 13 -1.832 5.080 -23.694 1.00 71.14 C ATOM 215 C LYS A 13 -0.513 5.060 -22.928 1.00 72.03 C ATOM 216 O LYS A 13 0.453 4.427 -23.353 1.00 55.54 O ATOM 217 CB LYS A 13 -2.297 6.524 -23.892 1.00 54.41 C ATOM 218 CG LYS A 13 -3.785 6.722 -23.656 1.00 22.12 C ATOM 219 CD LYS A 13 -4.270 8.043 -24.230 1.00 21.43 C ATOM 220 CE LYS A 13 -4.555 7.932 -25.720 1.00 33.34 C ATOM 221 NZ LYS A 13 -3.404 8.399 -26.541 1.00 73.30 N ATOM 0 H LYS A 13 -3.243 4.779 -22.173 1.00 71.42 H new ATOM 0 HA LYS A 13 -1.673 4.619 -24.669 1.00 71.14 H new ATOM 0 HB2 LYS A 13 -1.741 7.172 -23.215 1.00 54.41 H new ATOM 0 HB3 LYS A 13 -2.053 6.839 -24.907 1.00 54.41 H new ATOM 0 HG2 LYS A 13 -4.339 5.901 -24.112 1.00 22.12 H new ATOM 0 HG3 LYS A 13 -3.992 6.691 -22.586 1.00 22.12 H new ATOM 0 HD2 LYS A 13 -5.174 8.358 -23.708 1.00 21.43 H new ATOM 0 HD3 LYS A 13 -3.518 8.813 -24.059 1.00 21.43 H new ATOM 0 HE2 LYS A 13 -4.783 6.896 -25.970 1.00 33.34 H new ATOM 0 HE3 LYS A 13 -5.439 8.521 -25.966 1.00 33.34 H new ATOM 0 HZ1 LYS A 13 -3.695 9.216 -27.114 1.00 73.30 H new ATOM 0 HZ2 LYS A 13 -2.621 8.676 -25.915 1.00 73.30 H new ATOM 0 HZ3 LYS A 13 -3.090 7.631 -27.168 1.00 73.30 H new ATOM 235 N ASN A 14 -0.481 5.755 -21.796 1.00 51.42 N ATOM 236 CA ASN A 14 0.720 5.816 -20.970 1.00 55.44 C ATOM 237 C ASN A 14 1.086 4.434 -20.440 1.00 34.50 C ATOM 238 O ASN A 14 2.219 4.198 -20.021 1.00 53.33 O ATOM 239 CB ASN A 14 0.513 6.784 -19.804 1.00 14.14 C ATOM 240 CG ASN A 14 1.401 8.009 -19.904 1.00 53.31 C ATOM 241 OD1 ASN A 14 1.412 8.700 -20.923 1.00 72.33 O ATOM 242 ND2 ASN A 14 2.151 8.284 -18.844 1.00 1.44 N ATOM 0 H ASN A 14 -1.272 6.284 -21.429 1.00 51.42 H new ATOM 0 HA ASN A 14 1.540 6.176 -21.591 1.00 55.44 H new ATOM 0 HB2 ASN A 14 -0.531 7.097 -19.776 1.00 14.14 H new ATOM 0 HB3 ASN A 14 0.716 6.267 -18.866 1.00 14.14 H new ATOM 0 HD21 ASN A 14 2.768 9.096 -18.853 1.00 1.44 H new ATOM 0 HD22 ASN A 14 2.110 7.684 -18.021 1.00 1.44 H new ATOM 249 N MET A 15 0.118 3.522 -20.462 1.00 4.32 N ATOM 250 CA MET A 15 0.340 2.162 -19.985 1.00 13.13 C ATOM 251 C MET A 15 1.457 1.485 -20.772 1.00 3.03 C ATOM 252 O MET A 15 2.414 0.971 -20.192 1.00 75.13 O ATOM 253 CB MET A 15 -0.948 1.343 -20.098 1.00 2.42 C ATOM 254 CG MET A 15 -0.886 0.011 -19.369 1.00 74.34 C ATOM 255 SD MET A 15 -1.979 -0.049 -17.937 1.00 14.35 S ATOM 256 CE MET A 15 -0.833 -0.555 -16.657 1.00 2.21 C ATOM 0 H MET A 15 -0.826 3.700 -20.805 1.00 4.32 H new ATOM 0 HA MET A 15 0.638 2.215 -18.938 1.00 13.13 H new ATOM 0 HB2 MET A 15 -1.777 1.928 -19.700 1.00 2.42 H new ATOM 0 HB3 MET A 15 -1.163 1.162 -21.151 1.00 2.42 H new ATOM 0 HG2 MET A 15 -1.154 -0.789 -20.059 1.00 74.34 H new ATOM 0 HG3 MET A 15 0.139 -0.175 -19.047 1.00 74.34 H new ATOM 0 HE1 MET A 15 -1.361 -0.637 -15.707 1.00 2.21 H new ATOM 0 HE2 MET A 15 -0.401 -1.522 -16.916 1.00 2.21 H new ATOM 0 HE3 MET A 15 -0.038 0.185 -16.567 1.00 2.21 H new ATOM 266 N ALA A 16 1.330 1.489 -22.095 1.00 34.55 N ATOM 267 CA ALA A 16 2.330 0.876 -22.960 1.00 52.22 C ATOM 268 C ALA A 16 3.574 1.752 -23.067 1.00 33.23 C ATOM 269 O ALA A 16 4.533 1.404 -23.756 1.00 23.44 O ATOM 270 CB ALA A 16 1.745 0.616 -24.341 1.00 1.44 C ATOM 0 H ALA A 16 0.544 1.910 -22.591 1.00 34.55 H new ATOM 0 HA ALA A 16 2.624 -0.075 -22.517 1.00 52.22 H new ATOM 0 HB1 ALA A 16 2.503 0.158 -24.977 1.00 1.44 H new ATOM 0 HB2 ALA A 16 0.891 -0.055 -24.254 1.00 1.44 H new ATOM 0 HB3 ALA A 16 1.422 1.559 -24.783 1.00 1.44 H new ATOM 276 N HIS A 17 3.551 2.890 -22.381 1.00 52.51 N ATOM 277 CA HIS A 17 4.678 3.817 -22.399 1.00 74.51 C ATOM 278 C HIS A 17 5.468 3.736 -21.096 1.00 53.14 C ATOM 279 O HIS A 17 6.615 4.178 -21.027 1.00 12.51 O ATOM 280 CB HIS A 17 4.186 5.247 -22.624 1.00 30.25 C ATOM 281 CG HIS A 17 4.622 5.832 -23.932 1.00 20.34 C ATOM 282 ND1 HIS A 17 3.801 5.898 -25.037 1.00 51.13 N ATOM 283 CD2 HIS A 17 5.801 6.381 -24.307 1.00 20.42 C ATOM 284 CE1 HIS A 17 4.457 6.461 -26.037 1.00 35.04 C ATOM 285 NE2 HIS A 17 5.673 6.764 -25.619 1.00 74.42 N ATOM 0 H HIS A 17 2.765 3.193 -21.806 1.00 52.51 H new ATOM 0 HA HIS A 17 5.336 3.535 -23.221 1.00 74.51 H new ATOM 0 HB2 HIS A 17 3.097 5.260 -22.575 1.00 30.25 H new ATOM 0 HB3 HIS A 17 4.549 5.879 -21.814 1.00 30.25 H new ATOM 0 HD2 HIS A 17 6.679 6.496 -23.689 1.00 20.42 H new ATOM 0 HE1 HIS A 17 4.066 6.642 -27.027 1.00 35.04 H new ATOM 0 HE2 HIS A 17 6.399 7.210 -26.180 1.00 74.42 H new ATOM 293 N ILE A 18 4.846 3.170 -20.067 1.00 65.03 N ATOM 294 CA ILE A 18 5.492 3.032 -18.768 1.00 22.12 C ATOM 295 C ILE A 18 6.853 2.356 -18.899 1.00 52.01 C ATOM 296 O ILE A 18 7.814 2.739 -18.232 1.00 62.40 O ATOM 297 CB ILE A 18 4.621 2.222 -17.790 1.00 22.53 C ATOM 298 CG1 ILE A 18 4.539 0.761 -18.237 1.00 35.54 C ATOM 299 CG2 ILE A 18 3.230 2.830 -17.690 1.00 4.11 C ATOM 300 CD1 ILE A 18 3.385 0.004 -17.617 1.00 74.42 C ATOM 0 H ILE A 18 3.896 2.800 -20.108 1.00 65.03 H new ATOM 0 HA ILE A 18 5.626 4.039 -18.374 1.00 22.12 H new ATOM 0 HB ILE A 18 5.082 2.255 -16.803 1.00 22.53 H new ATOM 0 HG12 ILE A 18 4.445 0.726 -19.322 1.00 35.54 H new ATOM 0 HG13 ILE A 18 5.472 0.258 -17.982 1.00 35.54 H new ATOM 0 HG21 ILE A 18 2.627 2.246 -16.995 1.00 4.11 H new ATOM 0 HG22 ILE A 18 3.306 3.856 -17.330 1.00 4.11 H new ATOM 0 HG23 ILE A 18 2.759 2.824 -18.673 1.00 4.11 H new ATOM 0 HD11 ILE A 18 3.388 -1.024 -17.978 1.00 74.42 H new ATOM 0 HD12 ILE A 18 3.489 0.008 -16.532 1.00 74.42 H new ATOM 0 HD13 ILE A 18 2.446 0.483 -17.893 1.00 74.42 H new ATOM 312 N ARG A 19 6.927 1.350 -19.765 1.00 13.33 N ATOM 313 CA ARG A 19 8.170 0.621 -19.984 1.00 50.24 C ATOM 314 C ARG A 19 8.700 0.863 -21.395 1.00 20.23 C ATOM 315 O ARG A 19 8.644 1.981 -21.906 1.00 53.22 O ATOM 316 CB ARG A 19 7.954 -0.876 -19.759 1.00 25.53 C ATOM 317 CG ARG A 19 8.423 -1.361 -18.396 1.00 44.34 C ATOM 318 CD ARG A 19 9.414 -2.508 -18.523 1.00 54.24 C ATOM 319 NE ARG A 19 9.705 -3.125 -17.232 1.00 73.12 N ATOM 320 CZ ARG A 19 8.837 -3.878 -16.565 1.00 52.41 C ATOM 321 NH1 ARG A 19 7.630 -4.105 -17.065 1.00 10.02 N ATOM 322 NH2 ARG A 19 9.176 -4.405 -15.395 1.00 53.25 N ATOM 0 H ARG A 19 6.141 1.022 -20.326 1.00 13.33 H new ATOM 0 HA ARG A 19 8.907 0.986 -19.269 1.00 50.24 H new ATOM 0 HB2 ARG A 19 6.894 -1.102 -19.871 1.00 25.53 H new ATOM 0 HB3 ARG A 19 8.482 -1.431 -20.534 1.00 25.53 H new ATOM 0 HG2 ARG A 19 8.887 -0.536 -17.855 1.00 44.34 H new ATOM 0 HG3 ARG A 19 7.564 -1.684 -17.808 1.00 44.34 H new ATOM 0 HD2 ARG A 19 9.013 -3.260 -19.202 1.00 54.24 H new ATOM 0 HD3 ARG A 19 10.340 -2.140 -18.966 1.00 54.24 H new ATOM 0 HE ARG A 19 10.625 -2.969 -16.820 1.00 73.12 H new ATOM 0 HH11 ARG A 19 7.366 -3.701 -17.964 1.00 10.02 H new ATOM 0 HH12 ARG A 19 6.966 -4.683 -16.551 1.00 10.02 H new ATOM 0 HH21 ARG A 19 10.103 -4.232 -15.007 1.00 53.25 H new ATOM 0 HH22 ARG A 19 8.509 -4.983 -14.884 1.00 53.25 H new