USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 265 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 1 LYS N :NH3+ 170:sc= -0.0191 (180deg=-0.146) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot -39:sc= -0.479 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.6 K(o=-1.6,f=-5.6!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0.056) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -44:sc= 0.12 USER MOD Single : A 16 HIS : no HD1:sc= 0.0185 K(o=0.018,f=-1.3) USER MOD Single : A 22 ASN : amide:sc= -0.161 K(o=-0.16,f=-0.87) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.117 -0.112 0.071 1.00 32.34 N ATOM 2 CA LYS A 1 1.949 -0.002 -1.121 1.00 2.04 C ATOM 3 C LYS A 1 2.985 -1.120 -1.166 1.00 62.51 C ATOM 4 O LYS A 1 4.128 -0.905 -1.569 1.00 45.31 O ATOM 5 CB LYS A 1 2.650 1.358 -1.154 1.00 53.24 C ATOM 6 CG LYS A 1 1.708 2.521 -1.416 1.00 1.02 C ATOM 7 CD LYS A 1 2.043 3.228 -2.719 1.00 21.15 C ATOM 8 CE LYS A 1 2.827 4.508 -2.472 1.00 63.35 C ATOM 9 NZ LYS A 1 4.208 4.228 -1.991 1.00 45.00 N ATOM 0 H1 LYS A 1 0.537 0.745 0.170 1.00 32.34 H new ATOM 0 H2 LYS A 1 0.496 -0.942 -0.014 1.00 32.34 H new ATOM 0 H3 LYS A 1 1.724 -0.218 0.909 1.00 32.34 H new ATOM 0 HA LYS A 1 1.303 -0.093 -1.994 1.00 2.04 H new ATOM 0 HB2 LYS A 1 3.157 1.519 -0.203 1.00 53.24 H new ATOM 0 HB3 LYS A 1 3.419 1.343 -1.927 1.00 53.24 H new ATOM 0 HG2 LYS A 1 0.681 2.157 -1.452 1.00 1.02 H new ATOM 0 HG3 LYS A 1 1.766 3.231 -0.591 1.00 1.02 H new ATOM 0 HD2 LYS A 1 2.624 2.562 -3.357 1.00 21.15 H new ATOM 0 HD3 LYS A 1 1.123 3.461 -3.255 1.00 21.15 H new ATOM 0 HE2 LYS A 1 2.874 5.089 -3.393 1.00 63.35 H new ATOM 0 HE3 LYS A 1 2.303 5.119 -1.737 1.00 63.35 H new ATOM 0 HZ1 LYS A 1 4.710 5.125 -1.834 1.00 45.00 H new ATOM 0 HZ2 LYS A 1 4.164 3.696 -1.099 1.00 45.00 H new ATOM 0 HZ3 LYS A 1 4.717 3.667 -2.704 1.00 45.00 H new ATOM 23 N TYR A 2 2.578 -2.315 -0.752 1.00 72.12 N ATOM 24 CA TYR A 2 3.471 -3.467 -0.745 1.00 64.21 C ATOM 25 C TYR A 2 2.928 -4.584 -1.631 1.00 14.01 C ATOM 26 O TYR A 2 3.673 -5.455 -2.078 1.00 4.24 O ATOM 27 CB TYR A 2 3.663 -3.981 0.683 1.00 65.33 C ATOM 28 CG TYR A 2 4.860 -4.892 0.843 1.00 72.04 C ATOM 29 CD1 TYR A 2 6.024 -4.441 1.452 1.00 21.15 C ATOM 30 CD2 TYR A 2 4.826 -6.203 0.383 1.00 5.21 C ATOM 31 CE1 TYR A 2 7.120 -5.269 1.600 1.00 31.22 C ATOM 32 CE2 TYR A 2 5.917 -7.038 0.528 1.00 71.31 C ATOM 33 CZ TYR A 2 7.061 -6.567 1.137 1.00 63.02 C ATOM 34 OH TYR A 2 8.150 -7.396 1.282 1.00 42.24 O ATOM 0 H TYR A 2 1.635 -2.511 -0.417 1.00 72.12 H new ATOM 0 HA TYR A 2 4.435 -3.149 -1.143 1.00 64.21 H new ATOM 0 HB2 TYR A 2 3.772 -3.130 1.355 1.00 65.33 H new ATOM 0 HB3 TYR A 2 2.765 -4.517 0.991 1.00 65.33 H new ATOM 0 HD1 TYR A 2 6.073 -3.425 1.816 1.00 21.15 H new ATOM 0 HD2 TYR A 2 3.932 -6.575 -0.096 1.00 5.21 H new ATOM 0 HE1 TYR A 2 8.018 -4.902 2.075 1.00 31.22 H new ATOM 0 HE2 TYR A 2 5.874 -8.055 0.166 1.00 71.31 H new ATOM 0 HH TYR A 2 8.972 -6.888 1.120 1.00 42.24 H new ATOM 44 N GLU A 3 1.622 -4.550 -1.880 1.00 43.03 N ATOM 45 CA GLU A 3 0.978 -5.559 -2.713 1.00 32.14 C ATOM 46 C GLU A 3 1.802 -5.838 -3.966 1.00 62.10 C ATOM 47 O GLU A 3 2.472 -6.867 -4.065 1.00 13.20 O ATOM 48 CB GLU A 3 -0.430 -5.105 -3.105 1.00 62.41 C ATOM 49 CG GLU A 3 -1.275 -6.208 -3.720 1.00 15.12 C ATOM 50 CD GLU A 3 -1.814 -5.836 -5.087 1.00 55.05 C ATOM 51 OE1 GLU A 3 -1.890 -6.729 -5.958 1.00 1.24 O ATOM 52 OE2 GLU A 3 -2.160 -4.653 -5.288 1.00 34.11 O ATOM 0 H GLU A 3 0.990 -3.836 -1.517 1.00 43.03 H new ATOM 0 HA GLU A 3 0.907 -6.480 -2.134 1.00 32.14 H new ATOM 0 HB2 GLU A 3 -0.938 -4.720 -2.221 1.00 62.41 H new ATOM 0 HB3 GLU A 3 -0.353 -4.280 -3.813 1.00 62.41 H new ATOM 0 HG2 GLU A 3 -0.676 -7.115 -3.804 1.00 15.12 H new ATOM 0 HG3 GLU A 3 -2.108 -6.436 -3.055 1.00 15.12 H new ATOM 59 N ILE A 4 1.747 -4.915 -4.920 1.00 65.34 N ATOM 60 CA ILE A 4 2.489 -5.061 -6.167 1.00 31.22 C ATOM 61 C ILE A 4 3.195 -3.763 -6.542 1.00 3.34 C ATOM 62 O ILE A 4 4.284 -3.778 -7.117 1.00 22.24 O ATOM 63 CB ILE A 4 1.566 -5.483 -7.325 1.00 55.11 C ATOM 64 CG1 ILE A 4 2.392 -5.822 -8.567 1.00 72.13 C ATOM 65 CG2 ILE A 4 0.565 -4.379 -7.633 1.00 74.41 C ATOM 66 CD1 ILE A 4 1.574 -5.885 -9.838 1.00 41.54 C ATOM 0 H ILE A 4 1.197 -4.059 -4.854 1.00 65.34 H new ATOM 0 HA ILE A 4 3.232 -5.841 -6.002 1.00 31.22 H new ATOM 0 HB ILE A 4 1.014 -6.374 -7.025 1.00 55.11 H new ATOM 0 HG12 ILE A 4 3.177 -5.075 -8.686 1.00 72.13 H new ATOM 0 HG13 ILE A 4 2.886 -6.782 -8.414 1.00 72.13 H new ATOM 0 HG21 ILE A 4 -0.081 -4.692 -8.454 1.00 74.41 H new ATOM 0 HG22 ILE A 4 -0.042 -4.181 -6.749 1.00 74.41 H new ATOM 0 HG23 ILE A 4 1.099 -3.472 -7.917 1.00 74.41 H new ATOM 0 HD11 ILE A 4 2.225 -6.130 -10.678 1.00 41.54 H new ATOM 0 HD12 ILE A 4 0.806 -6.652 -9.739 1.00 41.54 H new ATOM 0 HD13 ILE A 4 1.102 -4.919 -10.015 1.00 41.54 H new ATOM 78 N THR A 5 2.569 -2.638 -6.210 1.00 40.33 N ATOM 79 CA THR A 5 3.137 -1.330 -6.511 1.00 41.30 C ATOM 80 C THR A 5 4.637 -1.306 -6.238 1.00 14.54 C ATOM 81 O THR A 5 5.396 -0.637 -6.940 1.00 21.21 O ATOM 82 CB THR A 5 2.458 -0.220 -5.687 1.00 5.54 C ATOM 83 OG1 THR A 5 2.821 1.066 -6.204 1.00 32.33 O ATOM 84 CG2 THR A 5 2.857 -0.313 -4.221 1.00 70.15 C ATOM 0 H THR A 5 1.668 -2.607 -5.732 1.00 40.33 H new ATOM 0 HA THR A 5 2.961 -1.145 -7.571 1.00 41.30 H new ATOM 0 HB THR A 5 1.379 -0.351 -5.763 1.00 5.54 H new ATOM 0 HG1 THR A 5 2.384 1.766 -5.676 1.00 32.33 H new ATOM 0 HG21 THR A 5 2.365 0.481 -3.659 1.00 70.15 H new ATOM 0 HG22 THR A 5 2.554 -1.281 -3.822 1.00 70.15 H new ATOM 0 HG23 THR A 5 3.938 -0.206 -4.131 1.00 70.15 H new ATOM 92 N THR A 6 5.059 -2.039 -5.213 1.00 34.45 N ATOM 93 CA THR A 6 6.468 -2.102 -4.846 1.00 52.40 C ATOM 94 C THR A 6 6.993 -3.530 -4.924 1.00 24.45 C ATOM 95 O THR A 6 8.193 -3.752 -5.089 1.00 24.01 O ATOM 96 CB THR A 6 6.703 -1.556 -3.425 1.00 22.53 C ATOM 97 OG1 THR A 6 6.984 -0.153 -3.478 1.00 61.45 O ATOM 98 CG2 THR A 6 7.856 -2.284 -2.750 1.00 63.22 C ATOM 0 H THR A 6 4.444 -2.598 -4.622 1.00 34.45 H new ATOM 0 HA THR A 6 7.009 -1.480 -5.560 1.00 52.40 H new ATOM 0 HB THR A 6 5.797 -1.722 -2.842 1.00 22.53 H new ATOM 0 HG1 THR A 6 7.130 0.186 -2.570 1.00 61.45 H new ATOM 0 HG21 THR A 6 8.004 -1.882 -1.748 1.00 63.22 H new ATOM 0 HG22 THR A 6 7.626 -3.347 -2.684 1.00 63.22 H new ATOM 0 HG23 THR A 6 8.766 -2.145 -3.334 1.00 63.22 H new ATOM 106 N ILE A 7 6.089 -4.496 -4.804 1.00 34.02 N ATOM 107 CA ILE A 7 6.462 -5.904 -4.862 1.00 41.24 C ATOM 108 C ILE A 7 7.279 -6.204 -6.115 1.00 30.15 C ATOM 109 O ILE A 7 8.247 -6.964 -6.070 1.00 1.10 O ATOM 110 CB ILE A 7 5.222 -6.817 -4.841 1.00 11.31 C ATOM 111 CG1 ILE A 7 5.417 -7.955 -3.838 1.00 21.25 C ATOM 112 CG2 ILE A 7 4.947 -7.370 -6.231 1.00 43.12 C ATOM 113 CD1 ILE A 7 5.682 -7.478 -2.427 1.00 33.45 C ATOM 0 H ILE A 7 5.092 -4.329 -4.666 1.00 34.02 H new ATOM 0 HA ILE A 7 7.067 -6.107 -3.978 1.00 41.24 H new ATOM 0 HB ILE A 7 4.360 -6.227 -4.530 1.00 11.31 H new ATOM 0 HG12 ILE A 7 4.528 -8.586 -3.839 1.00 21.25 H new ATOM 0 HG13 ILE A 7 6.250 -8.578 -4.165 1.00 21.25 H new ATOM 0 HG21 ILE A 7 4.068 -8.013 -6.199 1.00 43.12 H new ATOM 0 HG22 ILE A 7 4.769 -6.546 -6.922 1.00 43.12 H new ATOM 0 HG23 ILE A 7 5.807 -7.948 -6.569 1.00 43.12 H new ATOM 0 HD11 ILE A 7 5.810 -8.338 -1.770 1.00 33.45 H new ATOM 0 HD12 ILE A 7 6.588 -6.872 -2.412 1.00 33.45 H new ATOM 0 HD13 ILE A 7 4.839 -6.880 -2.081 1.00 33.45 H new ATOM 125 N HIS A 8 6.883 -5.601 -7.231 1.00 63.33 N ATOM 126 CA HIS A 8 7.580 -5.802 -8.497 1.00 25.23 C ATOM 127 C HIS A 8 9.081 -5.579 -8.332 1.00 13.21 C ATOM 128 O HIS A 8 9.885 -6.118 -9.090 1.00 61.42 O ATOM 129 CB HIS A 8 7.027 -4.858 -9.564 1.00 14.21 C ATOM 130 CG HIS A 8 7.383 -3.421 -9.335 1.00 74.03 C ATOM 131 ND1 HIS A 8 7.544 -2.876 -8.079 1.00 35.32 N ATOM 132 CD2 HIS A 8 7.611 -2.415 -10.212 1.00 34.21 C ATOM 133 CE1 HIS A 8 7.853 -1.597 -8.192 1.00 64.14 C ATOM 134 NE2 HIS A 8 7.901 -1.292 -9.477 1.00 31.33 N ATOM 0 H HIS A 8 6.084 -4.970 -7.285 1.00 63.33 H new ATOM 0 HA HIS A 8 7.416 -6.832 -8.814 1.00 25.23 H new ATOM 0 HB2 HIS A 8 7.403 -5.166 -10.540 1.00 14.21 H new ATOM 0 HB3 HIS A 8 5.942 -4.954 -9.595 1.00 14.21 H new ATOM 0 HD2 HIS A 8 7.572 -2.483 -11.289 1.00 34.21 H new ATOM 0 HE1 HIS A 8 8.035 -0.916 -7.374 1.00 64.14 H new ATOM 0 HE2 HIS A 8 8.118 -0.372 -9.860 1.00 31.33 H new ATOM 142 N ASN A 9 9.449 -4.779 -7.336 1.00 62.03 N ATOM 143 CA ASN A 9 10.853 -4.483 -7.073 1.00 72.21 C ATOM 144 C ASN A 9 11.490 -5.580 -6.226 1.00 65.32 C ATOM 145 O ASN A 9 12.664 -5.912 -6.401 1.00 11.21 O ATOM 146 CB ASN A 9 10.987 -3.134 -6.365 1.00 11.33 C ATOM 147 CG ASN A 9 12.284 -2.427 -6.708 1.00 51.22 C ATOM 148 OD1 ASN A 9 13.357 -3.030 -6.687 1.00 51.12 O ATOM 149 ND2 ASN A 9 12.190 -1.141 -7.027 1.00 3.14 N ATOM 0 H ASN A 9 8.795 -4.325 -6.698 1.00 62.03 H new ATOM 0 HA ASN A 9 11.375 -4.437 -8.029 1.00 72.21 H new ATOM 0 HB2 ASN A 9 10.146 -2.498 -6.640 1.00 11.33 H new ATOM 0 HB3 ASN A 9 10.933 -3.286 -5.287 1.00 11.33 H new ATOM 0 HD21 ASN A 9 13.029 -0.613 -7.268 1.00 3.14 H new ATOM 0 HD22 ASN A 9 11.279 -0.682 -7.031 1.00 3.14 H new ATOM 156 N LEU A 10 10.710 -6.141 -5.309 1.00 10.31 N ATOM 157 CA LEU A 10 11.197 -7.202 -4.434 1.00 44.24 C ATOM 158 C LEU A 10 11.108 -8.560 -5.124 1.00 2.53 C ATOM 159 O LEU A 10 11.831 -9.493 -4.775 1.00 63.12 O ATOM 160 CB LEU A 10 10.396 -7.225 -3.132 1.00 14.31 C ATOM 161 CG LEU A 10 10.081 -8.608 -2.562 1.00 22.25 C ATOM 162 CD1 LEU A 10 9.940 -8.542 -1.049 1.00 23.43 C ATOM 163 CD2 LEU A 10 8.816 -9.170 -3.193 1.00 31.41 C ATOM 0 H LEU A 10 9.737 -5.879 -5.152 1.00 10.31 H new ATOM 0 HA LEU A 10 12.243 -6.999 -4.205 1.00 44.24 H new ATOM 0 HB2 LEU A 10 10.947 -6.661 -2.380 1.00 14.31 H new ATOM 0 HB3 LEU A 10 9.455 -6.700 -3.298 1.00 14.31 H new ATOM 0 HG LEU A 10 10.909 -9.275 -2.801 1.00 22.25 H new ATOM 0 HD11 LEU A 10 9.716 -9.536 -0.661 1.00 23.43 H new ATOM 0 HD12 LEU A 10 10.872 -8.183 -0.612 1.00 23.43 H new ATOM 0 HD13 LEU A 10 9.131 -7.860 -0.788 1.00 23.43 H new ATOM 0 HD21 LEU A 10 8.608 -10.155 -2.775 1.00 31.41 H new ATOM 0 HD22 LEU A 10 7.979 -8.503 -2.986 1.00 31.41 H new ATOM 0 HD23 LEU A 10 8.954 -9.255 -4.271 1.00 31.41 H new ATOM 175 N PHE A 11 10.218 -8.662 -6.105 1.00 40.21 N ATOM 176 CA PHE A 11 10.035 -9.905 -6.845 1.00 21.12 C ATOM 177 C PHE A 11 11.381 -10.531 -7.197 1.00 62.41 C ATOM 178 O PHE A 11 12.212 -9.910 -7.860 1.00 24.44 O ATOM 179 CB PHE A 11 9.229 -9.651 -8.120 1.00 51.41 C ATOM 180 CG PHE A 11 7.749 -9.831 -7.940 1.00 33.14 C ATOM 181 CD1 PHE A 11 6.853 -9.233 -8.811 1.00 61.24 C ATOM 182 CD2 PHE A 11 7.253 -10.598 -6.898 1.00 20.33 C ATOM 183 CE1 PHE A 11 5.490 -9.398 -8.648 1.00 44.54 C ATOM 184 CE2 PHE A 11 5.892 -10.767 -6.730 1.00 15.40 C ATOM 185 CZ PHE A 11 5.009 -10.164 -7.606 1.00 21.54 C ATOM 0 H PHE A 11 9.612 -7.899 -6.406 1.00 40.21 H new ATOM 0 HA PHE A 11 9.486 -10.600 -6.209 1.00 21.12 H new ATOM 0 HB2 PHE A 11 9.424 -8.636 -8.467 1.00 51.41 H new ATOM 0 HB3 PHE A 11 9.577 -10.327 -8.901 1.00 51.41 H new ATOM 0 HD1 PHE A 11 7.224 -8.631 -9.627 1.00 61.24 H new ATOM 0 HD2 PHE A 11 7.938 -11.069 -6.209 1.00 20.33 H new ATOM 0 HE1 PHE A 11 4.803 -8.928 -9.336 1.00 44.54 H new ATOM 0 HE2 PHE A 11 5.519 -11.370 -5.915 1.00 15.40 H new ATOM 0 HZ PHE A 11 3.945 -10.292 -7.475 1.00 21.54 H new ATOM 195 N ARG A 12 11.588 -11.765 -6.749 1.00 24.24 N ATOM 196 CA ARG A 12 12.833 -12.476 -7.014 1.00 45.43 C ATOM 197 C ARG A 12 13.199 -12.398 -8.494 1.00 34.11 C ATOM 198 O ARG A 12 14.246 -11.863 -8.859 1.00 74.01 O ATOM 199 CB ARG A 12 12.713 -13.939 -6.584 1.00 15.41 C ATOM 200 CG ARG A 12 13.405 -14.910 -7.526 1.00 4.23 C ATOM 201 CD ARG A 12 13.601 -16.271 -6.877 1.00 24.12 C ATOM 202 NE ARG A 12 15.009 -16.659 -6.833 1.00 13.23 N ATOM 203 CZ ARG A 12 15.726 -16.946 -7.913 1.00 41.12 C ATOM 204 NH1 ARG A 12 15.171 -16.889 -9.116 1.00 2.31 N ATOM 205 NH2 ARG A 12 17.002 -17.291 -7.792 1.00 13.32 N ATOM 0 H ARG A 12 10.909 -12.293 -6.201 1.00 24.24 H new ATOM 0 HA ARG A 12 13.624 -11.999 -6.435 1.00 45.43 H new ATOM 0 HB2 ARG A 12 13.136 -14.051 -5.586 1.00 15.41 H new ATOM 0 HB3 ARG A 12 11.658 -14.203 -6.515 1.00 15.41 H new ATOM 0 HG2 ARG A 12 12.814 -15.021 -8.435 1.00 4.23 H new ATOM 0 HG3 ARG A 12 14.372 -14.504 -7.822 1.00 4.23 H new ATOM 0 HD2 ARG A 12 13.199 -16.251 -5.864 1.00 24.12 H new ATOM 0 HD3 ARG A 12 13.035 -17.021 -7.430 1.00 24.12 H new ATOM 0 HE ARG A 12 15.466 -16.712 -5.923 1.00 13.23 H new ATOM 0 HH11 ARG A 12 14.191 -16.624 -9.213 1.00 2.31 H new ATOM 0 HH12 ARG A 12 15.724 -17.110 -9.944 1.00 2.31 H new ATOM 0 HH21 ARG A 12 17.433 -17.336 -6.869 1.00 13.32 H new ATOM 0 HH22 ARG A 12 17.552 -17.511 -8.622 1.00 13.32 H new ATOM 219 N LYS A 13 12.328 -12.936 -9.342 1.00 24.24 N ATOM 220 CA LYS A 13 12.557 -12.928 -10.782 1.00 23.14 C ATOM 221 C LYS A 13 11.729 -11.840 -11.458 1.00 61.41 C ATOM 222 O LYS A 13 12.200 -10.719 -11.655 1.00 21.41 O ATOM 223 CB LYS A 13 12.213 -14.293 -11.381 1.00 72.42 C ATOM 224 CG LYS A 13 12.187 -14.302 -12.900 1.00 14.42 C ATOM 225 CD LYS A 13 13.311 -13.462 -13.481 1.00 44.35 C ATOM 226 CE LYS A 13 13.745 -13.978 -14.845 1.00 53.10 C ATOM 227 NZ LYS A 13 14.997 -13.323 -15.314 1.00 1.32 N ATOM 0 H LYS A 13 11.457 -13.383 -9.056 1.00 24.24 H new ATOM 0 HA LYS A 13 13.612 -12.718 -10.956 1.00 23.14 H new ATOM 0 HB2 LYS A 13 12.941 -15.026 -11.034 1.00 72.42 H new ATOM 0 HB3 LYS A 13 11.239 -14.609 -11.007 1.00 72.42 H new ATOM 0 HG2 LYS A 13 12.274 -15.327 -13.260 1.00 14.42 H new ATOM 0 HG3 LYS A 13 11.228 -13.921 -13.251 1.00 14.42 H new ATOM 0 HD2 LYS A 13 12.984 -12.426 -13.570 1.00 44.35 H new ATOM 0 HD3 LYS A 13 14.162 -13.470 -12.800 1.00 44.35 H new ATOM 0 HE2 LYS A 13 13.897 -15.056 -14.794 1.00 53.10 H new ATOM 0 HE3 LYS A 13 12.950 -13.802 -15.569 1.00 53.10 H new ATOM 0 HZ1 LYS A 13 15.259 -13.702 -16.246 1.00 1.32 H new ATOM 0 HZ2 LYS A 13 14.845 -12.297 -15.388 1.00 1.32 H new ATOM 0 HZ3 LYS A 13 15.763 -13.512 -14.636 1.00 1.32 H new ATOM 241 N LEU A 14 10.493 -12.177 -11.811 1.00 25.44 N ATOM 242 CA LEU A 14 9.599 -11.228 -12.464 1.00 35.42 C ATOM 243 C LEU A 14 8.324 -11.033 -11.650 1.00 34.24 C ATOM 244 O LEU A 14 8.259 -10.171 -10.773 1.00 4.05 O ATOM 245 CB LEU A 14 9.249 -11.713 -13.872 1.00 33.42 C ATOM 246 CG LEU A 14 8.097 -10.985 -14.566 1.00 32.54 C ATOM 247 CD1 LEU A 14 8.621 -10.107 -15.691 1.00 20.10 C ATOM 248 CD2 LEU A 14 7.078 -11.983 -15.096 1.00 33.41 C ATOM 0 H LEU A 14 10.088 -13.100 -11.656 1.00 25.44 H new ATOM 0 HA LEU A 14 10.114 -10.270 -12.534 1.00 35.42 H new ATOM 0 HB2 LEU A 14 10.138 -11.624 -14.497 1.00 33.42 H new ATOM 0 HB3 LEU A 14 9.002 -12.773 -13.818 1.00 33.42 H new ATOM 0 HG LEU A 14 7.603 -10.346 -13.834 1.00 32.54 H new ATOM 0 HD11 LEU A 14 7.787 -9.597 -16.173 1.00 20.10 H new ATOM 0 HD12 LEU A 14 9.312 -9.368 -15.284 1.00 20.10 H new ATOM 0 HD13 LEU A 14 9.140 -10.725 -16.423 1.00 20.10 H new ATOM 0 HD21 LEU A 14 6.265 -11.447 -15.587 1.00 33.41 H new ATOM 0 HD22 LEU A 14 7.559 -12.648 -15.813 1.00 33.41 H new ATOM 0 HD23 LEU A 14 6.679 -12.569 -14.268 1.00 33.41 H new ATOM 260 N THR A 15 7.310 -11.841 -11.944 1.00 32.30 N ATOM 261 CA THR A 15 6.037 -11.759 -11.239 1.00 52.51 C ATOM 262 C THR A 15 5.579 -13.134 -10.768 1.00 11.02 C ATOM 263 O THR A 15 5.378 -13.357 -9.573 1.00 63.24 O ATOM 264 CB THR A 15 4.941 -11.142 -12.129 1.00 30.11 C ATOM 265 OG1 THR A 15 5.050 -9.714 -12.123 1.00 24.43 O ATOM 266 CG2 THR A 15 3.558 -11.552 -11.646 1.00 52.11 C ATOM 0 H THR A 15 7.346 -12.560 -12.666 1.00 32.30 H new ATOM 0 HA THR A 15 6.196 -11.117 -10.373 1.00 52.51 H new ATOM 0 HB THR A 15 5.079 -11.512 -13.145 1.00 30.11 H new ATOM 0 HG1 THR A 15 5.198 -9.401 -11.206 1.00 24.43 H new ATOM 0 HG21 THR A 15 2.800 -11.105 -12.289 1.00 52.11 H new ATOM 0 HG22 THR A 15 3.468 -12.638 -11.680 1.00 52.11 H new ATOM 0 HG23 THR A 15 3.413 -11.208 -10.622 1.00 52.11 H new ATOM 274 N HIS A 16 5.415 -14.054 -11.713 1.00 65.20 N ATOM 275 CA HIS A 16 4.982 -15.410 -11.393 1.00 40.25 C ATOM 276 C HIS A 16 5.932 -16.440 -11.997 1.00 74.30 C ATOM 277 O HIS A 16 5.636 -17.635 -12.014 1.00 63.35 O ATOM 278 CB HIS A 16 3.561 -15.647 -11.905 1.00 71.41 C ATOM 279 CG HIS A 16 3.292 -15.022 -13.239 1.00 42.12 C ATOM 280 ND1 HIS A 16 4.200 -15.042 -14.277 1.00 24.24 N ATOM 281 CD2 HIS A 16 2.208 -14.357 -13.703 1.00 62.21 C ATOM 282 CE1 HIS A 16 3.687 -14.416 -15.320 1.00 45.43 C ATOM 283 NE2 HIS A 16 2.479 -13.991 -14.999 1.00 11.35 N ATOM 0 H HIS A 16 5.575 -13.886 -12.706 1.00 65.20 H new ATOM 0 HA HIS A 16 4.993 -15.523 -10.309 1.00 40.25 H new ATOM 0 HB2 HIS A 16 3.383 -16.720 -11.973 1.00 71.41 H new ATOM 0 HB3 HIS A 16 2.851 -15.252 -11.178 1.00 71.41 H new ATOM 0 HD2 HIS A 16 1.299 -14.152 -13.156 1.00 62.21 H new ATOM 0 HE1 HIS A 16 4.173 -14.275 -16.274 1.00 45.43 H new ATOM 0 HE2 HIS A 16 1.849 -13.475 -15.613 1.00 11.35 H new ATOM 291 N ARG A 17 7.072 -15.969 -12.491 1.00 73.23 N ATOM 292 CA ARG A 17 8.063 -16.849 -13.097 1.00 63.54 C ATOM 293 C ARG A 17 8.267 -18.103 -12.251 1.00 43.32 C ATOM 294 O ARG A 17 7.735 -19.169 -12.563 1.00 64.13 O ATOM 295 CB ARG A 17 9.394 -16.114 -13.267 1.00 53.23 C ATOM 296 CG ARG A 17 10.419 -16.888 -14.079 1.00 72.53 C ATOM 297 CD ARG A 17 10.788 -16.153 -15.358 1.00 53.11 C ATOM 298 NE ARG A 17 10.969 -17.067 -16.483 1.00 33.05 N ATOM 299 CZ ARG A 17 11.339 -16.675 -17.696 1.00 44.33 C ATOM 300 NH1 ARG A 17 11.567 -15.392 -17.941 1.00 45.31 N ATOM 301 NH2 ARG A 17 11.483 -17.567 -18.668 1.00 40.42 N ATOM 0 H ARG A 17 7.332 -14.983 -12.483 1.00 73.23 H new ATOM 0 HA ARG A 17 7.694 -17.149 -14.078 1.00 63.54 H new ATOM 0 HB2 ARG A 17 9.210 -15.154 -13.750 1.00 53.23 H new ATOM 0 HB3 ARG A 17 9.810 -15.901 -12.282 1.00 53.23 H new ATOM 0 HG2 ARG A 17 11.315 -17.048 -13.479 1.00 72.53 H new ATOM 0 HG3 ARG A 17 10.021 -17.872 -14.326 1.00 72.53 H new ATOM 0 HD2 ARG A 17 10.007 -15.432 -15.599 1.00 53.11 H new ATOM 0 HD3 ARG A 17 11.706 -15.588 -15.199 1.00 53.11 H new ATOM 0 HE ARG A 17 10.802 -18.061 -16.328 1.00 33.05 H new ATOM 0 HH11 ARG A 17 11.458 -14.703 -17.196 1.00 45.31 H new ATOM 0 HH12 ARG A 17 11.851 -15.094 -18.874 1.00 45.31 H new ATOM 0 HH21 ARG A 17 11.309 -18.555 -18.483 1.00 40.42 H new ATOM 0 HH22 ARG A 17 11.767 -17.265 -19.600 1.00 40.42 H new ATOM 315 N LEU A 18 9.041 -17.967 -11.180 1.00 33.23 N ATOM 316 CA LEU A 18 9.316 -19.088 -10.288 1.00 32.51 C ATOM 317 C LEU A 18 8.970 -18.734 -8.845 1.00 72.52 C ATOM 318 O LEU A 18 9.771 -18.945 -7.934 1.00 53.20 O ATOM 319 CB LEU A 18 10.787 -19.495 -10.386 1.00 42.15 C ATOM 320 CG LEU A 18 11.804 -18.456 -9.912 1.00 12.13 C ATOM 321 CD1 LEU A 18 13.075 -19.136 -9.428 1.00 4.51 C ATOM 322 CD2 LEU A 18 12.116 -17.467 -11.026 1.00 32.34 C ATOM 0 H LEU A 18 9.489 -17.092 -10.908 1.00 33.23 H new ATOM 0 HA LEU A 18 8.692 -19.927 -10.597 1.00 32.51 H new ATOM 0 HB2 LEU A 18 10.931 -20.406 -9.805 1.00 42.15 H new ATOM 0 HB3 LEU A 18 11.007 -19.741 -11.425 1.00 42.15 H new ATOM 0 HG LEU A 18 11.370 -17.906 -9.077 1.00 12.13 H new ATOM 0 HD11 LEU A 18 13.787 -18.381 -9.095 1.00 4.51 H new ATOM 0 HD12 LEU A 18 12.838 -19.803 -8.599 1.00 4.51 H new ATOM 0 HD13 LEU A 18 13.512 -19.712 -10.243 1.00 4.51 H new ATOM 0 HD21 LEU A 18 12.841 -16.735 -10.670 1.00 32.34 H new ATOM 0 HD22 LEU A 18 12.529 -18.001 -11.882 1.00 32.34 H new ATOM 0 HD23 LEU A 18 11.201 -16.955 -11.325 1.00 32.34 H new ATOM 334 N PHE A 19 7.771 -18.198 -8.644 1.00 52.34 N ATOM 335 CA PHE A 19 7.318 -17.816 -7.312 1.00 53.50 C ATOM 336 C PHE A 19 6.471 -18.921 -6.688 1.00 13.41 C ATOM 337 O PHE A 19 5.741 -18.688 -5.724 1.00 75.42 O ATOM 338 CB PHE A 19 6.513 -16.516 -7.377 1.00 51.22 C ATOM 339 CG PHE A 19 7.251 -15.386 -8.036 1.00 4.12 C ATOM 340 CD1 PHE A 19 7.781 -14.353 -7.280 1.00 12.43 C ATOM 341 CD2 PHE A 19 7.416 -15.357 -9.411 1.00 53.34 C ATOM 342 CE1 PHE A 19 8.461 -13.311 -7.883 1.00 23.54 C ATOM 343 CE2 PHE A 19 8.096 -14.319 -10.020 1.00 15.53 C ATOM 344 CZ PHE A 19 8.618 -13.294 -9.255 1.00 31.04 C ATOM 0 H PHE A 19 7.095 -18.018 -9.387 1.00 52.34 H new ATOM 0 HA PHE A 19 8.198 -17.660 -6.687 1.00 53.50 H new ATOM 0 HB2 PHE A 19 5.586 -16.699 -7.920 1.00 51.22 H new ATOM 0 HB3 PHE A 19 6.237 -16.218 -6.366 1.00 51.22 H new ATOM 0 HD1 PHE A 19 7.662 -14.362 -6.207 1.00 12.43 H new ATOM 0 HD2 PHE A 19 7.009 -16.155 -10.014 1.00 53.34 H new ATOM 0 HE1 PHE A 19 8.869 -12.512 -7.282 1.00 23.54 H new ATOM 0 HE2 PHE A 19 8.219 -14.309 -11.093 1.00 15.53 H new ATOM 0 HZ PHE A 19 9.148 -12.481 -9.729 1.00 31.04 H new ATOM 354 N ARG A 20 6.574 -20.123 -7.245 1.00 14.11 N ATOM 355 CA ARG A 20 5.816 -21.264 -6.745 1.00 3.11 C ATOM 356 C ARG A 20 6.738 -22.448 -6.465 1.00 53.34 C ATOM 357 O ARG A 20 6.286 -23.513 -6.044 1.00 40.34 O ATOM 358 CB ARG A 20 4.739 -21.669 -7.753 1.00 21.33 C ATOM 359 CG ARG A 20 5.290 -22.020 -9.125 1.00 40.22 C ATOM 360 CD ARG A 20 4.680 -21.147 -10.210 1.00 54.42 C ATOM 361 NE ARG A 20 5.162 -21.509 -11.540 1.00 40.22 N ATOM 362 CZ ARG A 20 4.648 -21.025 -12.665 1.00 41.34 C ATOM 363 NH1 ARG A 20 3.642 -20.163 -12.621 1.00 53.34 N ATOM 364 NH2 ARG A 20 5.141 -21.402 -13.838 1.00 25.31 N ATOM 0 H ARG A 20 7.175 -20.332 -8.042 1.00 14.11 H new ATOM 0 HA ARG A 20 5.337 -20.970 -5.811 1.00 3.11 H new ATOM 0 HB2 ARG A 20 4.190 -22.525 -7.361 1.00 21.33 H new ATOM 0 HB3 ARG A 20 4.024 -20.853 -7.856 1.00 21.33 H new ATOM 0 HG2 ARG A 20 6.373 -21.899 -9.125 1.00 40.22 H new ATOM 0 HG3 ARG A 20 5.086 -23.068 -9.343 1.00 40.22 H new ATOM 0 HD2 ARG A 20 3.594 -21.238 -10.181 1.00 54.42 H new ATOM 0 HD3 ARG A 20 4.917 -20.102 -10.011 1.00 54.42 H new ATOM 0 HE ARG A 20 5.936 -22.170 -11.609 1.00 40.22 H new ATOM 0 HH11 ARG A 20 3.261 -19.870 -11.722 1.00 53.34 H new ATOM 0 HH12 ARG A 20 3.249 -19.793 -13.487 1.00 53.34 H new ATOM 0 HH21 ARG A 20 5.916 -22.064 -13.876 1.00 25.31 H new ATOM 0 HH22 ARG A 20 4.745 -21.029 -14.701 1.00 25.31 H new ATOM 378 N ARG A 21 8.031 -22.253 -6.703 1.00 72.42 N ATOM 379 CA ARG A 21 9.015 -23.305 -6.479 1.00 23.02 C ATOM 380 C ARG A 21 9.265 -23.507 -4.987 1.00 41.31 C ATOM 381 O ARG A 21 9.087 -24.604 -4.461 1.00 24.31 O ATOM 382 CB ARG A 21 10.328 -22.963 -7.185 1.00 44.20 C ATOM 383 CG ARG A 21 10.412 -23.494 -8.607 1.00 14.41 C ATOM 384 CD ARG A 21 11.708 -23.074 -9.283 1.00 74.31 C ATOM 385 NE ARG A 21 12.400 -24.208 -9.889 1.00 63.12 N ATOM 386 CZ ARG A 21 13.082 -25.110 -9.193 1.00 24.44 C ATOM 387 NH1 ARG A 21 13.162 -25.012 -7.873 1.00 22.02 N ATOM 388 NH2 ARG A 21 13.686 -26.114 -9.816 1.00 71.22 N ATOM 0 H ARG A 21 8.421 -21.377 -7.051 1.00 72.42 H new ATOM 0 HA ARG A 21 8.619 -24.232 -6.892 1.00 23.02 H new ATOM 0 HB2 ARG A 21 10.449 -21.880 -7.203 1.00 44.20 H new ATOM 0 HB3 ARG A 21 11.158 -23.367 -6.606 1.00 44.20 H new ATOM 0 HG2 ARG A 21 10.343 -24.582 -8.595 1.00 14.41 H new ATOM 0 HG3 ARG A 21 9.564 -23.127 -9.184 1.00 14.41 H new ATOM 0 HD2 ARG A 21 11.493 -22.329 -10.049 1.00 74.31 H new ATOM 0 HD3 ARG A 21 12.362 -22.599 -8.551 1.00 74.31 H new ATOM 0 HE ARG A 21 12.357 -24.313 -10.903 1.00 63.12 H new ATOM 0 HH11 ARG A 21 12.699 -24.242 -7.390 1.00 22.02 H new ATOM 0 HH12 ARG A 21 13.687 -25.706 -7.341 1.00 22.02 H new ATOM 0 HH21 ARG A 21 13.627 -26.194 -10.831 1.00 71.22 H new ATOM 0 HH22 ARG A 21 14.209 -26.806 -9.280 1.00 71.22 H new ATOM 402 N ASN A 22 9.679 -22.439 -4.312 1.00 73.10 N ATOM 403 CA ASN A 22 9.954 -22.499 -2.881 1.00 62.11 C ATOM 404 C ASN A 22 9.096 -21.494 -2.119 1.00 51.33 C ATOM 405 O ASN A 22 8.402 -21.850 -1.166 1.00 43.53 O ATOM 406 CB ASN A 22 11.436 -22.227 -2.614 1.00 70.40 C ATOM 407 CG ASN A 22 12.236 -23.504 -2.442 1.00 62.14 C ATOM 408 OD1 ASN A 22 11.756 -24.478 -1.862 1.00 54.31 O ATOM 409 ND2 ASN A 22 13.464 -23.505 -2.948 1.00 2.12 N ATOM 0 H ASN A 22 9.831 -21.522 -4.733 1.00 73.10 H new ATOM 0 HA ASN A 22 9.706 -23.501 -2.530 1.00 62.11 H new ATOM 0 HB2 ASN A 22 11.851 -21.650 -3.440 1.00 70.40 H new ATOM 0 HB3 ASN A 22 11.535 -21.616 -1.717 1.00 70.40 H new ATOM 0 HD21 ASN A 22 14.050 -24.336 -2.864 1.00 2.12 H new ATOM 0 HD22 ASN A 22 13.821 -22.675 -3.421 1.00 2.12 H new ATOM 416 N PHE A 23 9.147 -20.236 -2.547 1.00 25.45 N ATOM 417 CA PHE A 23 8.375 -19.179 -1.905 1.00 3.30 C ATOM 418 C PHE A 23 7.109 -18.872 -2.699 1.00 40.41 C ATOM 419 O PHE A 23 7.135 -18.097 -3.654 1.00 52.14 O ATOM 420 CB PHE A 23 9.223 -17.913 -1.765 1.00 52.51 C ATOM 421 CG PHE A 23 9.726 -17.380 -3.076 1.00 62.34 C ATOM 422 CD1 PHE A 23 10.735 -18.036 -3.764 1.00 54.11 C ATOM 423 CD2 PHE A 23 9.191 -16.224 -3.621 1.00 2.00 C ATOM 424 CE1 PHE A 23 11.200 -17.549 -4.971 1.00 71.11 C ATOM 425 CE2 PHE A 23 9.652 -15.733 -4.828 1.00 1.32 C ATOM 426 CZ PHE A 23 10.659 -16.395 -5.503 1.00 75.31 C ATOM 0 H PHE A 23 9.715 -19.925 -3.335 1.00 25.45 H new ATOM 0 HA PHE A 23 8.085 -19.525 -0.913 1.00 3.30 H new ATOM 0 HB2 PHE A 23 8.631 -17.142 -1.271 1.00 52.51 H new ATOM 0 HB3 PHE A 23 10.074 -18.125 -1.118 1.00 52.51 H new ATOM 0 HD1 PHE A 23 11.163 -18.938 -3.352 1.00 54.11 H new ATOM 0 HD2 PHE A 23 8.405 -15.701 -3.097 1.00 2.00 H new ATOM 0 HE1 PHE A 23 11.986 -18.070 -5.498 1.00 71.11 H new ATOM 0 HE2 PHE A 23 9.225 -14.832 -5.243 1.00 1.32 H new ATOM 0 HZ PHE A 23 11.023 -16.011 -6.445 1.00 75.31 H new ATOM 436 N GLY A 24 6.001 -19.486 -2.296 1.00 20.40 N ATOM 437 CA GLY A 24 4.740 -19.267 -2.980 1.00 62.14 C ATOM 438 C GLY A 24 4.444 -17.796 -3.193 1.00 42.20 C ATOM 439 O GLY A 24 4.845 -17.214 -4.202 1.00 32.33 O ATOM 0 H GLY A 24 5.954 -20.132 -1.508 1.00 20.40 H new ATOM 0 HA2 GLY A 24 4.761 -19.774 -3.945 1.00 62.14 H new ATOM 0 HA3 GLY A 24 3.933 -19.717 -2.401 1.00 62.14 H new ATOM 443 N TYR A 25 3.740 -17.192 -2.242 1.00 74.53 N ATOM 444 CA TYR A 25 3.386 -15.781 -2.332 1.00 44.32 C ATOM 445 C TYR A 25 3.675 -15.062 -1.018 1.00 21.13 C ATOM 446 O TYR A 25 2.880 -15.115 -0.079 1.00 31.13 O ATOM 447 CB TYR A 25 1.909 -15.625 -2.698 1.00 22.25 C ATOM 448 CG TYR A 25 1.666 -14.663 -3.838 1.00 14.31 C ATOM 449 CD1 TYR A 25 1.068 -13.428 -3.615 1.00 74.30 C ATOM 450 CD2 TYR A 25 2.032 -14.988 -5.138 1.00 2.31 C ATOM 451 CE1 TYR A 25 0.842 -12.546 -4.654 1.00 3.12 C ATOM 452 CE2 TYR A 25 1.812 -14.111 -6.182 1.00 41.15 C ATOM 453 CZ TYR A 25 1.217 -12.891 -5.935 1.00 73.55 C ATOM 454 OH TYR A 25 0.994 -12.016 -6.974 1.00 5.14 O ATOM 0 H TYR A 25 3.403 -17.658 -1.400 1.00 74.53 H new ATOM 0 HA TYR A 25 3.996 -15.329 -3.114 1.00 44.32 H new ATOM 0 HB2 TYR A 25 1.505 -16.601 -2.965 1.00 22.25 H new ATOM 0 HB3 TYR A 25 1.360 -15.282 -1.821 1.00 22.25 H new ATOM 0 HD1 TYR A 25 0.775 -13.153 -2.612 1.00 74.30 H new ATOM 0 HD2 TYR A 25 2.497 -15.943 -5.336 1.00 2.31 H new ATOM 0 HE1 TYR A 25 0.374 -11.591 -4.464 1.00 3.12 H new ATOM 0 HE2 TYR A 25 2.104 -14.379 -7.187 1.00 41.15 H new ATOM 0 HH TYR A 25 1.318 -12.412 -7.810 1.00 5.14 H new ATOM 464 N THR A 26 4.820 -14.389 -0.958 1.00 11.32 N ATOM 465 CA THR A 26 5.216 -13.659 0.240 1.00 32.32 C ATOM 466 C THR A 26 4.578 -12.275 0.277 1.00 35.44 C ATOM 467 O THR A 26 4.668 -11.566 1.280 1.00 52.40 O ATOM 468 CB THR A 26 6.746 -13.509 0.326 1.00 3.31 C ATOM 469 OG1 THR A 26 7.166 -13.548 1.694 1.00 25.44 O ATOM 470 CG2 THR A 26 7.198 -12.203 -0.311 1.00 23.22 C ATOM 0 H THR A 26 5.490 -14.334 -1.726 1.00 11.32 H new ATOM 0 HA THR A 26 4.867 -14.240 1.094 1.00 32.32 H new ATOM 0 HB THR A 26 7.201 -14.337 -0.217 1.00 3.31 H new ATOM 0 HG1 THR A 26 8.140 -13.454 1.740 1.00 25.44 H new ATOM 0 HG21 THR A 26 8.282 -12.119 -0.238 1.00 23.22 H new ATOM 0 HG22 THR A 26 6.902 -12.188 -1.360 1.00 23.22 H new ATOM 0 HG23 THR A 26 6.733 -11.365 0.209 1.00 23.22 H new ATOM 478 N LEU A 27 3.932 -11.897 -0.820 1.00 71.33 N ATOM 479 CA LEU A 27 3.277 -10.597 -0.913 1.00 31.10 C ATOM 480 C LEU A 27 2.008 -10.565 -0.066 1.00 44.25 C ATOM 481 O LEU A 27 1.545 -9.497 0.335 1.00 24.12 O ATOM 482 CB LEU A 27 2.939 -10.277 -2.370 1.00 45.32 C ATOM 483 CG LEU A 27 3.695 -11.083 -3.427 1.00 43.00 C ATOM 484 CD1 LEU A 27 3.322 -10.614 -4.825 1.00 12.45 C ATOM 485 CD2 LEU A 27 5.197 -10.972 -3.209 1.00 23.31 C ATOM 0 H LEU A 27 3.848 -12.472 -1.658 1.00 71.33 H new ATOM 0 HA LEU A 27 3.966 -9.843 -0.532 1.00 31.10 H new ATOM 0 HB2 LEU A 27 1.871 -10.435 -2.517 1.00 45.32 H new ATOM 0 HB3 LEU A 27 3.132 -9.218 -2.543 1.00 45.32 H new ATOM 0 HG LEU A 27 3.410 -12.130 -3.329 1.00 43.00 H new ATOM 0 HD11 LEU A 27 3.870 -11.199 -5.563 1.00 12.45 H new ATOM 0 HD12 LEU A 27 2.251 -10.746 -4.979 1.00 12.45 H new ATOM 0 HD13 LEU A 27 3.577 -9.560 -4.935 1.00 12.45 H new ATOM 0 HD21 LEU A 27 5.719 -11.552 -3.970 1.00 23.31 H new ATOM 0 HD22 LEU A 27 5.499 -9.927 -3.279 1.00 23.31 H new ATOM 0 HD23 LEU A 27 5.451 -11.358 -2.222 1.00 23.31 H new ATOM 497 N ARG A 28 1.453 -11.742 0.202 1.00 15.45 N ATOM 498 CA ARG A 28 0.238 -11.848 1.002 1.00 23.03 C ATOM 499 C ARG A 28 0.457 -11.279 2.401 1.00 20.11 C ATOM 500 O ARG A 28 -0.393 -11.422 3.280 1.00 72.11 O ATOM 501 CB ARG A 28 -0.208 -13.308 1.098 1.00 34.01 C ATOM 502 CG ARG A 28 0.718 -14.175 1.935 1.00 11.34 C ATOM 503 CD ARG A 28 0.536 -15.651 1.620 1.00 73.11 C ATOM 504 NE ARG A 28 -0.280 -16.329 2.624 1.00 52.30 N ATOM 505 CZ ARG A 28 -0.458 -17.645 2.661 1.00 43.43 C ATOM 506 NH1 ARG A 28 0.121 -18.420 1.754 1.00 32.43 N ATOM 507 NH2 ARG A 28 -1.215 -18.187 3.606 1.00 62.12 N ATOM 0 H ARG A 28 1.824 -12.635 -0.122 1.00 15.45 H new ATOM 0 HA ARG A 28 -0.543 -11.268 0.511 1.00 23.03 H new ATOM 0 HB2 ARG A 28 -1.210 -13.345 1.524 1.00 34.01 H new ATOM 0 HB3 ARG A 28 -0.273 -13.726 0.093 1.00 34.01 H new ATOM 0 HG2 ARG A 28 1.753 -13.887 1.750 1.00 11.34 H new ATOM 0 HG3 ARG A 28 0.523 -14.001 2.993 1.00 11.34 H new ATOM 0 HD2 ARG A 28 0.069 -15.758 0.641 1.00 73.11 H new ATOM 0 HD3 ARG A 28 1.512 -16.132 1.561 1.00 73.11 H new ATOM 0 HE ARG A 28 -0.739 -15.761 3.336 1.00 52.30 H new ATOM 0 HH11 ARG A 28 0.704 -18.006 1.027 1.00 32.43 H new ATOM 0 HH12 ARG A 28 -0.017 -19.430 1.784 1.00 32.43 H new ATOM 0 HH21 ARG A 28 -1.661 -17.593 4.305 1.00 62.12 H new ATOM 0 HH22 ARG A 28 -1.351 -19.198 3.633 1.00 62.12 H new