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+ 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 -99:sc= 1.19 USER MOD Single : A 12 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00236) 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=-0.0021) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -5.717 -0.155 -9.832 1.00 64.24 N ATOM 66 CA LYS A 5 -5.601 0.274 -11.221 1.00 51.30 C ATOM 67 C LYS A 5 -6.799 1.127 -11.628 1.00 65.02 C ATOM 68 O LYS A 5 -7.266 1.056 -12.765 1.00 74.34 O ATOM 69 CB LYS A 5 -5.489 -0.941 -12.145 1.00 11.24 C ATOM 70 CG LYS A 5 -6.062 -2.214 -11.547 1.00 23.24 C ATOM 71 CD LYS A 5 -6.497 -3.191 -12.626 1.00 51.44 C ATOM 72 CE LYS A 5 -5.327 -3.609 -13.504 1.00 33.22 C ATOM 73 NZ LYS A 5 -5.467 -5.013 -13.982 1.00 50.51 N ATOM 0 HA LYS A 5 -4.698 0.877 -11.315 1.00 51.30 H new ATOM 0 HB2 LYS A 5 -6.005 -0.725 -13.080 1.00 11.24 H new ATOM 0 HB3 LYS A 5 -4.440 -1.105 -12.390 1.00 11.24 H new ATOM 0 HG2 LYS A 5 -5.315 -2.685 -10.908 1.00 23.24 H new ATOM 0 HG3 LYS A 5 -6.914 -1.968 -10.913 1.00 23.24 H new ATOM 0 HD2 LYS A 5 -6.939 -4.073 -12.163 1.00 51.44 H new ATOM 0 HD3 LYS A 5 -7.271 -2.733 -13.242 1.00 51.44 H new ATOM 0 HE2 LYS A 5 -5.258 -2.939 -14.361 1.00 33.22 H new ATOM 0 HE3 LYS A 5 -4.398 -3.507 -12.944 1.00 33.22 H new ATOM 0 HZ1 LYS A 5 -4.651 -5.260 -14.577 1.00 50.51 H new ATOM 0 HZ2 LYS A 5 -5.507 -5.655 -13.165 1.00 50.51 H new ATOM 0 HZ3 LYS A 5 -6.341 -5.105 -14.538 1.00 50.51 H new ATOM 87 N LEU A 6 -7.289 1.934 -10.694 1.00 34.21 N ATOM 88 CA LEU A 6 -8.432 2.802 -10.956 1.00 41.12 C ATOM 89 C LEU A 6 -8.299 3.481 -12.315 1.00 41.44 C ATOM 90 O LEU A 6 -9.283 3.650 -13.036 1.00 10.12 O ATOM 91 CB LEU A 6 -8.559 3.857 -9.856 1.00 43.41 C ATOM 92 CG LEU A 6 -9.754 3.706 -8.915 1.00 32.41 C ATOM 93 CD1 LEU A 6 -9.531 4.498 -7.636 1.00 63.31 C ATOM 94 CD2 LEU A 6 -11.035 4.152 -9.604 1.00 35.10 C ATOM 0 H LEU A 6 -6.913 2.006 -9.749 1.00 34.21 H new ATOM 0 HA LEU A 6 -9.331 2.186 -10.965 1.00 41.12 H new ATOM 0 HB2 LEU A 6 -7.648 3.841 -9.258 1.00 43.41 H new ATOM 0 HB3 LEU A 6 -8.615 4.839 -10.327 1.00 43.41 H new ATOM 0 HG LEU A 6 -9.854 2.653 -8.652 1.00 32.41 H new ATOM 0 HD11 LEU A 6 -10.392 4.378 -6.979 1.00 63.31 H new ATOM 0 HD12 LEU A 6 -8.637 4.131 -7.132 1.00 63.31 H new ATOM 0 HD13 LEU A 6 -9.404 5.553 -7.879 1.00 63.31 H new ATOM 0 HD21 LEU A 6 -11.875 4.038 -8.919 1.00 35.10 H new ATOM 0 HD22 LEU A 6 -10.945 5.198 -9.897 1.00 35.10 H new ATOM 0 HD23 LEU A 6 -11.203 3.540 -10.490 1.00 35.10 H new ATOM 106 N PHE A 7 -7.075 3.868 -12.661 1.00 32.51 N ATOM 107 CA PHE A 7 -6.813 4.527 -13.935 1.00 2.34 C ATOM 108 C PHE A 7 -5.780 3.751 -14.747 1.00 13.02 C ATOM 109 O PHE A 7 -5.546 4.047 -15.918 1.00 72.01 O ATOM 110 CB PHE A 7 -6.323 5.958 -13.701 1.00 14.03 C ATOM 111 CG PHE A 7 -6.809 6.934 -14.734 1.00 44.10 C ATOM 112 CD1 PHE A 7 -5.942 7.439 -15.690 1.00 12.42 C ATOM 113 CD2 PHE A 7 -8.131 7.347 -14.749 1.00 73.32 C ATOM 114 CE1 PHE A 7 -6.386 8.338 -16.642 1.00 65.54 C ATOM 115 CE2 PHE A 7 -8.580 8.244 -15.700 1.00 15.15 C ATOM 116 CZ PHE A 7 -7.706 8.741 -16.646 1.00 53.15 C ATOM 0 H PHE A 7 -6.249 3.736 -12.077 1.00 32.51 H new ATOM 0 HA PHE A 7 -7.745 4.556 -14.499 1.00 2.34 H new ATOM 0 HB2 PHE A 7 -6.652 6.290 -12.716 1.00 14.03 H new ATOM 0 HB3 PHE A 7 -5.233 5.963 -13.692 1.00 14.03 H new ATOM 0 HD1 PHE A 7 -4.908 7.127 -15.691 1.00 12.42 H new ATOM 0 HD2 PHE A 7 -8.819 6.964 -14.009 1.00 73.32 H new ATOM 0 HE1 PHE A 7 -5.701 8.724 -17.382 1.00 65.54 H new ATOM 0 HE2 PHE A 7 -9.614 8.556 -15.703 1.00 15.15 H new ATOM 0 HZ PHE A 7 -8.055 9.444 -17.388 1.00 53.15 H new ATOM 126 N ALA A 8 -5.166 2.756 -14.115 1.00 44.40 N ATOM 127 CA ALA A 8 -4.159 1.936 -14.778 1.00 54.41 C ATOM 128 C ALA A 8 -4.799 1.003 -15.801 1.00 43.40 C ATOM 129 O ALA A 8 -4.170 0.625 -16.790 1.00 54.20 O ATOM 130 CB ALA A 8 -3.370 1.137 -13.752 1.00 75.40 C ATOM 0 H ALA A 8 -5.348 2.498 -13.145 1.00 44.40 H new ATOM 0 HA ALA A 8 -3.476 2.600 -15.308 1.00 54.41 H new ATOM 0 HB1 ALA A 8 -2.622 0.529 -14.261 1.00 75.40 H new ATOM 0 HB2 ALA A 8 -2.875 1.820 -13.062 1.00 75.40 H new ATOM 0 HB3 ALA A 8 -4.048 0.488 -13.197 1.00 75.40 H new ATOM 136 N LYS A 9 -6.052 0.635 -15.557 1.00 25.53 N ATOM 137 CA LYS A 9 -6.777 -0.254 -16.456 1.00 73.13 C ATOM 138 C LYS A 9 -7.498 0.540 -17.541 1.00 34.02 C ATOM 139 O LYS A 9 -7.640 0.076 -18.672 1.00 70.45 O ATOM 140 CB LYS A 9 -7.785 -1.097 -15.671 1.00 50.40 C ATOM 141 CG LYS A 9 -8.783 -0.270 -14.879 1.00 50.41 C ATOM 142 CD LYS A 9 -10.215 -0.650 -15.217 1.00 22.14 C ATOM 143 CE LYS A 9 -11.102 -0.634 -13.981 1.00 42.31 C ATOM 144 NZ LYS A 9 -12.545 -0.534 -14.336 1.00 22.45 N ATOM 0 H LYS A 9 -6.587 0.939 -14.743 1.00 25.53 H new ATOM 0 HA LYS A 9 -6.054 -0.915 -16.933 1.00 73.13 H new ATOM 0 HB2 LYS A 9 -8.327 -1.739 -16.365 1.00 50.40 H new ATOM 0 HB3 LYS A 9 -7.244 -1.751 -14.987 1.00 50.40 H new ATOM 0 HG2 LYS A 9 -8.610 -0.413 -13.812 1.00 50.41 H new ATOM 0 HG3 LYS A 9 -8.627 0.788 -15.088 1.00 50.41 H new ATOM 0 HD2 LYS A 9 -10.611 0.043 -15.959 1.00 22.14 H new ATOM 0 HD3 LYS A 9 -10.233 -1.643 -15.666 1.00 22.14 H new ATOM 0 HE2 LYS A 9 -10.933 -1.541 -13.401 1.00 42.31 H new ATOM 0 HE3 LYS A 9 -10.825 0.207 -13.346 1.00 42.31 H new ATOM 0 HZ1 LYS A 9 -13.117 -0.526 -13.467 1.00 22.45 H new ATOM 0 HZ2 LYS A 9 -12.712 0.344 -14.868 1.00 22.45 H new ATOM 0 HZ3 LYS A 9 -12.816 -1.350 -14.921 1.00 22.45 H new ATOM 158 N ILE A 10 -7.950 1.739 -17.188 1.00 75.43 N ATOM 159 CA ILE A 10 -8.654 2.597 -18.133 1.00 11.32 C ATOM 160 C ILE A 10 -7.692 3.200 -19.150 1.00 65.14 C ATOM 161 O ILE A 10 -8.079 3.523 -20.274 1.00 13.33 O ATOM 162 CB ILE A 10 -9.400 3.736 -17.411 1.00 63.44 C ATOM 163 CG1 ILE A 10 -8.442 4.889 -17.107 1.00 1.22 C ATOM 164 CG2 ILE A 10 -10.041 3.221 -16.132 1.00 35.23 C ATOM 165 CD1 ILE A 10 -8.394 5.939 -18.195 1.00 75.31 C ATOM 0 H ILE A 10 -7.841 2.138 -16.255 1.00 75.43 H new ATOM 0 HA ILE A 10 -9.379 1.969 -18.650 1.00 11.32 H new ATOM 0 HB ILE A 10 -10.189 4.107 -18.065 1.00 63.44 H new ATOM 0 HG12 ILE A 10 -8.740 5.361 -16.171 1.00 1.22 H new ATOM 0 HG13 ILE A 10 -7.440 4.488 -16.956 1.00 1.22 H new ATOM 0 HG21 ILE A 10 -10.564 4.037 -15.633 1.00 35.23 H new ATOM 0 HG22 ILE A 10 -10.750 2.429 -16.374 1.00 35.23 H new ATOM 0 HG23 ILE A 10 -9.269 2.827 -15.471 1.00 35.23 H new ATOM 0 HD11 ILE A 10 -7.695 6.725 -17.911 1.00 75.31 H new ATOM 0 HD12 ILE A 10 -8.066 5.481 -19.128 1.00 75.31 H new ATOM 0 HD13 ILE A 10 -9.387 6.368 -18.331 1.00 75.31 H new ATOM 177 N THR A 11 -6.432 3.347 -18.751 1.00 11.34 N ATOM 178 CA THR A 11 -5.413 3.910 -19.627 1.00 41.21 C ATOM 179 C THR A 11 -4.813 2.840 -20.532 1.00 32.45 C ATOM 180 O THR A 11 -4.250 1.854 -20.055 1.00 65.04 O ATOM 181 CB THR A 11 -4.283 4.576 -18.819 1.00 63.25 C ATOM 182 OG1 THR A 11 -3.824 3.687 -17.794 1.00 53.34 O ATOM 183 CG2 THR A 11 -4.759 5.878 -18.193 1.00 73.33 C ATOM 0 H THR A 11 -6.093 3.083 -17.826 1.00 11.34 H new ATOM 0 HA THR A 11 -5.905 4.665 -20.240 1.00 41.21 H new ATOM 0 HB THR A 11 -3.462 4.799 -19.501 1.00 63.25 H new ATOM 0 HG1 THR A 11 -4.236 3.933 -16.939 1.00 53.34 H new ATOM 0 HG21 THR A 11 -3.944 6.329 -17.628 1.00 73.33 H new ATOM 0 HG22 THR A 11 -5.079 6.563 -18.978 1.00 73.33 H new ATOM 0 HG23 THR A 11 -5.596 5.676 -17.524 1.00 73.33 H new ATOM 191 N LYS A 12 -4.937 3.039 -21.839 1.00 53.13 N ATOM 192 CA LYS A 12 -4.406 2.092 -22.812 1.00 62.11 C ATOM 193 C LYS A 12 -3.388 2.765 -23.727 1.00 53.45 C ATOM 194 O LYS A 12 -3.074 2.257 -24.804 1.00 53.52 O ATOM 195 CB LYS A 12 -5.541 1.495 -23.646 1.00 74.32 C ATOM 196 CG LYS A 12 -6.552 2.524 -24.123 1.00 31.54 C ATOM 197 CD LYS A 12 -5.988 3.384 -25.241 1.00 25.23 C ATOM 198 CE LYS A 12 -7.045 3.703 -26.287 1.00 22.24 C ATOM 199 NZ LYS A 12 -7.316 2.538 -27.174 1.00 51.33 N ATOM 0 H LYS A 12 -5.401 3.849 -22.250 1.00 53.13 H new ATOM 0 HA LYS A 12 -3.905 1.292 -22.267 1.00 62.11 H new ATOM 0 HB2 LYS A 12 -5.116 0.987 -24.512 1.00 74.32 H new ATOM 0 HB3 LYS A 12 -6.057 0.739 -23.054 1.00 74.32 H new ATOM 0 HG2 LYS A 12 -7.452 2.017 -24.472 1.00 31.54 H new ATOM 0 HG3 LYS A 12 -6.847 3.159 -23.288 1.00 31.54 H new ATOM 0 HD2 LYS A 12 -5.595 4.312 -24.825 1.00 25.23 H new ATOM 0 HD3 LYS A 12 -5.152 2.867 -25.713 1.00 25.23 H new ATOM 0 HE2 LYS A 12 -7.968 4.004 -25.791 1.00 22.24 H new ATOM 0 HE3 LYS A 12 -6.716 4.550 -26.890 1.00 22.24 H new ATOM 0 HZ1 LYS A 12 -8.004 2.811 -27.905 1.00 51.33 H new ATOM 0 HZ2 LYS A 12 -6.431 2.234 -27.628 1.00 51.33 H new ATOM 0 HZ3 LYS A 12 -7.702 1.755 -26.610 1.00 51.33 H new ATOM 213 N LYS A 13 -2.875 3.911 -23.292 1.00 40.02 N ATOM 214 CA LYS A 13 -1.891 4.653 -24.070 1.00 45.55 C ATOM 215 C LYS A 13 -0.584 4.800 -23.297 1.00 61.03 C ATOM 216 O LYS A 13 0.386 4.091 -23.560 1.00 22.52 O ATOM 217 CB LYS A 13 -2.436 6.035 -24.437 1.00 15.54 C ATOM 218 CG LYS A 13 -3.517 6.532 -23.492 1.00 54.22 C ATOM 219 CD LYS A 13 -3.614 8.049 -23.504 1.00 34.51 C ATOM 220 CE LYS A 13 -4.692 8.531 -24.463 1.00 64.34 C ATOM 221 NZ LYS A 13 -4.911 10.000 -24.358 1.00 35.25 N ATOM 0 H LYS A 13 -3.125 4.346 -22.404 1.00 40.02 H new ATOM 0 HA LYS A 13 -1.692 4.093 -24.984 1.00 45.55 H new ATOM 0 HB2 LYS A 13 -1.614 6.751 -24.444 1.00 15.54 H new ATOM 0 HB3 LYS A 13 -2.838 6.001 -25.450 1.00 15.54 H new ATOM 0 HG2 LYS A 13 -4.477 6.103 -23.778 1.00 54.22 H new ATOM 0 HG3 LYS A 13 -3.303 6.188 -22.480 1.00 54.22 H new ATOM 0 HD2 LYS A 13 -3.833 8.409 -22.499 1.00 34.51 H new ATOM 0 HD3 LYS A 13 -2.653 8.474 -23.792 1.00 34.51 H new ATOM 0 HE2 LYS A 13 -4.409 8.278 -25.485 1.00 64.34 H new ATOM 0 HE3 LYS A 13 -5.625 8.009 -24.253 1.00 64.34 H new ATOM 0 HZ1 LYS A 13 -5.653 10.289 -25.027 1.00 35.25 H new ATOM 0 HZ2 LYS A 13 -5.206 10.239 -23.390 1.00 35.25 H new ATOM 0 HZ3 LYS A 13 -4.027 10.500 -24.584 1.00 35.25 H new ATOM 235 N ASN A 14 -0.567 5.724 -22.342 1.00 51.12 N ATOM 236 CA ASN A 14 0.621 5.963 -21.530 1.00 74.51 C ATOM 237 C ASN A 14 1.146 4.658 -20.939 1.00 21.12 C ATOM 238 O ASN A 14 2.342 4.516 -20.687 1.00 3.41 O ATOM 239 CB ASN A 14 0.306 6.954 -20.408 1.00 21.10 C ATOM 240 CG ASN A 14 0.957 8.305 -20.631 1.00 3.20 C ATOM 241 OD1 ASN A 14 0.692 8.978 -21.627 1.00 74.12 O ATOM 242 ND2 ASN A 14 1.816 8.709 -19.702 1.00 33.34 N ATOM 0 H ASN A 14 -1.362 6.320 -22.111 1.00 51.12 H new ATOM 0 HA ASN A 14 1.392 6.387 -22.173 1.00 74.51 H new ATOM 0 HB2 ASN A 14 -0.774 7.082 -20.332 1.00 21.10 H new ATOM 0 HB3 ASN A 14 0.645 6.543 -19.457 1.00 21.10 H new ATOM 0 HD21 ASN A 14 2.286 9.609 -19.799 1.00 33.34 H new ATOM 0 HD22 ASN A 14 2.006 8.119 -18.892 1.00 33.34 H new ATOM 249 N MET A 15 0.243 3.708 -20.720 1.00 61.55 N ATOM 250 CA MET A 15 0.616 2.414 -20.161 1.00 21.34 C ATOM 251 C MET A 15 1.624 1.703 -21.058 1.00 72.14 C ATOM 252 O MET A 15 2.690 1.288 -20.604 1.00 55.21 O ATOM 253 CB MET A 15 -0.625 1.538 -19.974 1.00 5.24 C ATOM 254 CG MET A 15 -0.368 0.289 -19.147 1.00 25.31 C ATOM 255 SD MET A 15 -1.184 0.339 -17.540 1.00 70.00 S ATOM 256 CE MET A 15 0.011 1.268 -16.582 1.00 73.01 C ATOM 0 H MET A 15 -0.752 3.810 -20.921 1.00 61.55 H new ATOM 0 HA MET A 15 1.080 2.587 -19.190 1.00 21.34 H new ATOM 0 HB2 MET A 15 -1.407 2.127 -19.494 1.00 5.24 H new ATOM 0 HB3 MET A 15 -1.003 1.244 -20.953 1.00 5.24 H new ATOM 0 HG2 MET A 15 -0.714 -0.585 -19.699 1.00 25.31 H new ATOM 0 HG3 MET A 15 0.706 0.169 -19.001 1.00 25.31 H new ATOM 0 HE1 MET A 15 -0.352 1.383 -15.561 1.00 73.01 H new ATOM 0 HE2 MET A 15 0.962 0.735 -16.571 1.00 73.01 H new ATOM 0 HE3 MET A 15 0.151 2.252 -17.030 1.00 73.01 H new ATOM 266 N ALA A 16 1.279 1.566 -22.335 1.00 31.44 N ATOM 267 CA ALA A 16 2.154 0.906 -23.296 1.00 3.52 C ATOM 268 C ALA A 16 3.315 1.813 -23.693 1.00 33.32 C ATOM 269 O ALA A 16 4.165 1.433 -24.499 1.00 31.34 O ATOM 270 CB ALA A 16 1.365 0.486 -24.527 1.00 1.32 C ATOM 0 H ALA A 16 0.400 1.903 -22.727 1.00 31.44 H new ATOM 0 HA ALA A 16 2.567 0.016 -22.822 1.00 3.52 H new ATOM 0 HB1 ALA A 16 2.031 -0.005 -25.236 1.00 1.32 H new ATOM 0 HB2 ALA A 16 0.574 -0.204 -24.234 1.00 1.32 H new ATOM 0 HB3 ALA A 16 0.924 1.366 -24.994 1.00 1.32 H new ATOM 276 N HIS A 17 3.344 3.013 -23.123 1.00 12.31 N ATOM 277 CA HIS A 17 4.401 3.974 -23.418 1.00 53.20 C ATOM 278 C HIS A 17 5.399 4.054 -22.267 1.00 40.31 C ATOM 279 O HIS A 17 6.516 4.544 -22.435 1.00 64.42 O ATOM 280 CB HIS A 17 3.803 5.355 -23.687 1.00 13.52 C ATOM 281 CG HIS A 17 3.984 5.822 -25.098 1.00 51.24 C ATOM 282 ND1 HIS A 17 4.804 6.875 -25.443 1.00 44.44 N ATOM 283 CD2 HIS A 17 3.446 5.372 -26.256 1.00 31.42 C ATOM 284 CE1 HIS A 17 4.762 7.054 -26.752 1.00 30.53 C ATOM 285 NE2 HIS A 17 3.945 6.153 -27.268 1.00 41.44 N ATOM 0 H HIS A 17 2.648 3.343 -22.454 1.00 12.31 H new ATOM 0 HA HIS A 17 4.928 3.635 -24.310 1.00 53.20 H new ATOM 0 HB2 HIS A 17 2.738 5.332 -23.454 1.00 13.52 H new ATOM 0 HB3 HIS A 17 4.261 6.078 -23.012 1.00 13.52 H new ATOM 0 HD2 HIS A 17 2.753 4.551 -26.363 1.00 31.42 H new ATOM 0 HE1 HIS A 17 5.303 7.808 -27.305 1.00 30.53 H new ATOM 0 HE2 HIS A 17 3.721 6.054 -28.258 1.00 41.44 H new ATOM 293 N ILE A 18 4.988 3.572 -21.099 1.00 62.23 N ATOM 294 CA ILE A 18 5.847 3.589 -19.922 1.00 32.15 C ATOM 295 C ILE A 18 7.201 2.955 -20.219 1.00 62.44 C ATOM 296 O ILE A 18 8.238 3.438 -19.764 1.00 32.54 O ATOM 297 CB ILE A 18 5.195 2.849 -18.739 1.00 31.43 C ATOM 298 CG1 ILE A 18 5.117 1.348 -19.028 1.00 54.35 C ATOM 299 CG2 ILE A 18 3.810 3.413 -18.460 1.00 33.44 C ATOM 300 CD1 ILE A 18 4.122 0.615 -18.155 1.00 44.34 C ATOM 0 H ILE A 18 4.066 3.165 -20.943 1.00 62.23 H new ATOM 0 HA ILE A 18 5.990 4.635 -19.652 1.00 32.15 H new ATOM 0 HB ILE A 18 5.812 2.997 -17.853 1.00 31.43 H new ATOM 0 HG12 ILE A 18 4.848 1.201 -20.074 1.00 54.35 H new ATOM 0 HG13 ILE A 18 6.104 0.908 -18.888 1.00 54.35 H new ATOM 0 HG21 ILE A 18 3.362 2.880 -17.621 1.00 33.44 H new ATOM 0 HG22 ILE A 18 3.891 4.472 -18.215 1.00 33.44 H new ATOM 0 HG23 ILE A 18 3.183 3.292 -19.343 1.00 33.44 H new ATOM 0 HD11 ILE A 18 4.120 -0.443 -18.415 1.00 44.34 H new ATOM 0 HD12 ILE A 18 4.402 0.731 -17.108 1.00 44.34 H new ATOM 0 HD13 ILE A 18 3.126 1.029 -18.312 1.00 44.34 H new ATOM 312 N ARG A 19 7.185 1.871 -20.988 1.00 74.15 N ATOM 313 CA ARG A 19 8.412 1.170 -21.348 1.00 54.52 C ATOM 314 C ARG A 19 9.132 1.886 -22.488 1.00 32.34 C ATOM 315 O ARG A 19 9.843 2.866 -22.267 1.00 21.12 O ATOM 316 CB ARG A 19 8.101 -0.272 -21.753 1.00 11.23 C ATOM 317 CG ARG A 19 7.259 -0.383 -23.014 1.00 3.14 C ATOM 318 CD ARG A 19 6.448 -1.669 -23.030 1.00 52.22 C ATOM 319 NE ARG A 19 7.134 -2.740 -23.747 1.00 64.12 N ATOM 320 CZ ARG A 19 7.259 -2.777 -25.069 1.00 71.32 C ATOM 321 NH1 ARG A 19 6.746 -1.808 -25.814 1.00 43.22 N ATOM 322 NH2 ARG A 19 7.898 -3.786 -25.648 1.00 51.24 N ATOM 0 H ARG A 19 6.335 1.459 -21.374 1.00 74.15 H new ATOM 0 HA ARG A 19 9.066 1.162 -20.476 1.00 54.52 H new ATOM 0 HB2 ARG A 19 9.038 -0.808 -21.904 1.00 11.23 H new ATOM 0 HB3 ARG A 19 7.579 -0.766 -20.933 1.00 11.23 H new ATOM 0 HG2 ARG A 19 6.587 0.473 -23.081 1.00 3.14 H new ATOM 0 HG3 ARG A 19 7.907 -0.349 -23.890 1.00 3.14 H new ATOM 0 HD2 ARG A 19 6.252 -1.986 -22.006 1.00 52.22 H new ATOM 0 HD3 ARG A 19 5.481 -1.482 -23.497 1.00 52.22 H new ATOM 0 HE ARG A 19 7.540 -3.502 -23.203 1.00 64.12 H new ATOM 0 HH11 ARG A 19 6.254 -1.031 -25.372 1.00 43.22 H new ATOM 0 HH12 ARG A 19 6.844 -1.839 -26.829 1.00 43.22 H new ATOM 0 HH21 ARG A 19 8.293 -4.534 -25.078 1.00 51.24 H new ATOM 0 HH22 ARG A 19 7.994 -3.814 -26.663 1.00 51.24 H new