USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 146:sc= -5.89! USER MOD Single : A 5 THR OG1 : rot -33:sc= 0.588 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -2.47 K(o=-2.5,f=-6.3!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.0481 K(o=-0.048,f=-1.2) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) 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 2.467 -1.005 2.935 1.00 3.12 N ATOM 2 CA LYS A 1 2.622 -0.588 1.547 1.00 45.43 C ATOM 3 C LYS A 1 3.446 -1.604 0.762 1.00 53.01 C ATOM 4 O LYS A 1 4.547 -1.302 0.301 1.00 30.44 O ATOM 5 CB LYS A 1 3.290 0.788 1.478 1.00 60.25 C ATOM 6 CG LYS A 1 2.349 1.937 1.794 1.00 51.22 C ATOM 7 CD LYS A 1 2.839 3.242 1.189 1.00 43.00 C ATOM 8 CE LYS A 1 1.770 3.892 0.324 1.00 2.23 C ATOM 9 NZ LYS A 1 1.592 3.177 -0.969 1.00 63.55 N ATOM 0 H1 LYS A 1 1.903 -0.298 3.449 1.00 3.12 H new ATOM 0 H2 LYS A 1 1.983 -1.925 2.969 1.00 3.12 H new ATOM 0 H3 LYS A 1 3.404 -1.090 3.379 1.00 3.12 H new ATOM 0 HA LYS A 1 1.630 -0.527 1.099 1.00 45.43 H new ATOM 0 HB2 LYS A 1 4.127 0.812 2.176 1.00 60.25 H new ATOM 0 HB3 LYS A 1 3.704 0.932 0.480 1.00 60.25 H new ATOM 0 HG2 LYS A 1 1.354 1.709 1.412 1.00 51.22 H new ATOM 0 HG3 LYS A 1 2.258 2.047 2.875 1.00 51.22 H new ATOM 0 HD2 LYS A 1 3.130 3.927 1.986 1.00 43.00 H new ATOM 0 HD3 LYS A 1 3.729 3.054 0.589 1.00 43.00 H new ATOM 0 HE2 LYS A 1 0.824 3.905 0.865 1.00 2.23 H new ATOM 0 HE3 LYS A 1 2.041 4.930 0.131 1.00 2.23 H new ATOM 0 HZ1 LYS A 1 0.855 3.651 -1.529 1.00 63.55 H new ATOM 0 HZ2 LYS A 1 2.488 3.186 -1.497 1.00 63.55 H new ATOM 0 HZ3 LYS A 1 1.308 2.193 -0.786 1.00 63.55 H new ATOM 23 N TYR A 2 2.904 -2.808 0.612 1.00 2.41 N ATOM 24 CA TYR A 2 3.589 -3.869 -0.117 1.00 4.45 C ATOM 25 C TYR A 2 2.916 -4.129 -1.461 1.00 4.32 C ATOM 26 O TYR A 2 3.499 -4.751 -2.348 1.00 70.11 O ATOM 27 CB TYR A 2 3.611 -5.154 0.713 1.00 40.33 C ATOM 28 CG TYR A 2 4.712 -6.112 0.317 1.00 52.45 C ATOM 29 CD1 TYR A 2 5.989 -5.650 0.025 1.00 45.33 C ATOM 30 CD2 TYR A 2 4.474 -7.478 0.233 1.00 43.10 C ATOM 31 CE1 TYR A 2 6.998 -6.521 -0.338 1.00 43.15 C ATOM 32 CE2 TYR A 2 5.477 -8.356 -0.128 1.00 24.52 C ATOM 33 CZ TYR A 2 6.737 -7.873 -0.413 1.00 25.32 C ATOM 34 OH TYR A 2 7.739 -8.745 -0.774 1.00 30.10 O ATOM 0 H TYR A 2 1.993 -3.073 0.985 1.00 2.41 H new ATOM 0 HA TYR A 2 4.614 -3.546 -0.301 1.00 4.45 H new ATOM 0 HB2 TYR A 2 3.727 -4.895 1.765 1.00 40.33 H new ATOM 0 HB3 TYR A 2 2.649 -5.658 0.613 1.00 40.33 H new ATOM 0 HD1 TYR A 2 6.197 -4.592 0.083 1.00 45.33 H new ATOM 0 HD2 TYR A 2 3.488 -7.860 0.454 1.00 43.10 H new ATOM 0 HE1 TYR A 2 7.985 -6.145 -0.562 1.00 43.15 H new ATOM 0 HE2 TYR A 2 5.276 -9.415 -0.187 1.00 24.52 H new ATOM 0 HH TYR A 2 7.623 -9.592 -0.295 1.00 30.10 H new ATOM 44 N GLU A 3 1.686 -3.646 -1.602 1.00 72.33 N ATOM 45 CA GLU A 3 0.933 -3.827 -2.838 1.00 12.50 C ATOM 46 C GLU A 3 1.866 -3.857 -4.045 1.00 25.14 C ATOM 47 O GLU A 3 2.825 -3.087 -4.121 1.00 33.54 O ATOM 48 CB GLU A 3 -0.095 -2.705 -3.003 1.00 72.20 C ATOM 49 CG GLU A 3 -0.682 -2.618 -4.402 1.00 64.21 C ATOM 50 CD GLU A 3 -2.033 -1.930 -4.427 1.00 23.24 C ATOM 51 OE1 GLU A 3 -3.007 -2.555 -4.896 1.00 12.40 O ATOM 52 OE2 GLU A 3 -2.116 -0.768 -3.977 1.00 63.30 O ATOM 0 H GLU A 3 1.190 -3.127 -0.877 1.00 72.33 H new ATOM 0 HA GLU A 3 0.412 -4.783 -2.779 1.00 12.50 H new ATOM 0 HB2 GLU A 3 -0.903 -2.856 -2.288 1.00 72.20 H new ATOM 0 HB3 GLU A 3 0.375 -1.753 -2.756 1.00 72.20 H new ATOM 0 HG2 GLU A 3 0.009 -2.077 -5.049 1.00 64.21 H new ATOM 0 HG3 GLU A 3 -0.783 -3.623 -4.813 1.00 64.21 H new ATOM 59 N ILE A 4 1.580 -4.752 -4.984 1.00 51.44 N ATOM 60 CA ILE A 4 2.393 -4.882 -6.187 1.00 71.41 C ATOM 61 C ILE A 4 3.158 -3.595 -6.476 1.00 61.40 C ATOM 62 O ILE A 4 4.350 -3.624 -6.786 1.00 12.03 O ATOM 63 CB ILE A 4 1.532 -5.240 -7.413 1.00 34.44 C ATOM 64 CG1 ILE A 4 2.404 -5.333 -8.666 1.00 74.45 C ATOM 65 CG2 ILE A 4 0.428 -4.211 -7.603 1.00 41.35 C ATOM 66 CD1 ILE A 4 1.618 -5.251 -9.956 1.00 72.54 C ATOM 0 H ILE A 4 0.792 -5.398 -4.935 1.00 51.44 H new ATOM 0 HA ILE A 4 3.102 -5.689 -6.002 1.00 71.41 H new ATOM 0 HB ILE A 4 1.070 -6.212 -7.243 1.00 34.44 H new ATOM 0 HG12 ILE A 4 3.140 -4.530 -8.647 1.00 74.45 H new ATOM 0 HG13 ILE A 4 2.956 -6.272 -8.646 1.00 74.45 H new ATOM 0 HG21 ILE A 4 -0.172 -4.477 -8.473 1.00 41.35 H new ATOM 0 HG22 ILE A 4 -0.207 -4.191 -6.717 1.00 41.35 H new ATOM 0 HG23 ILE A 4 0.870 -3.227 -7.755 1.00 41.35 H new ATOM 0 HD11 ILE A 4 2.300 -5.324 -10.803 1.00 72.54 H new ATOM 0 HD12 ILE A 4 0.900 -6.070 -9.997 1.00 72.54 H new ATOM 0 HD13 ILE A 4 1.087 -4.300 -9.999 1.00 72.54 H new ATOM 78 N THR A 5 2.466 -2.465 -6.371 1.00 72.30 N ATOM 79 CA THR A 5 3.079 -1.167 -6.620 1.00 64.11 C ATOM 80 C THR A 5 4.537 -1.153 -6.175 1.00 22.44 C ATOM 81 O THR A 5 5.406 -0.627 -6.871 1.00 72.22 O ATOM 82 CB THR A 5 2.322 -0.039 -5.894 1.00 60.13 C ATOM 83 OG1 THR A 5 2.408 -0.224 -4.477 1.00 70.40 O ATOM 84 CG2 THR A 5 0.862 -0.007 -6.319 1.00 74.41 C ATOM 0 H THR A 5 1.480 -2.423 -6.115 1.00 72.30 H new ATOM 0 HA THR A 5 3.028 -0.995 -7.695 1.00 64.11 H new ATOM 0 HB THR A 5 2.784 0.911 -6.164 1.00 60.13 H new ATOM 0 HG1 THR A 5 2.420 -1.182 -4.272 1.00 70.40 H new ATOM 0 HG21 THR A 5 0.348 0.797 -5.793 1.00 74.41 H new ATOM 0 HG22 THR A 5 0.800 0.164 -7.394 1.00 74.41 H new ATOM 0 HG23 THR A 5 0.391 -0.959 -6.075 1.00 74.41 H new ATOM 92 N THR A 6 4.801 -1.736 -5.009 1.00 15.11 N ATOM 93 CA THR A 6 6.154 -1.790 -4.470 1.00 75.30 C ATOM 94 C THR A 6 6.637 -3.230 -4.342 1.00 60.33 C ATOM 95 O THR A 6 7.838 -3.486 -4.255 1.00 44.02 O ATOM 96 CB THR A 6 6.237 -1.109 -3.091 1.00 51.53 C ATOM 97 OG1 THR A 6 6.560 0.278 -3.249 1.00 21.41 O ATOM 98 CG2 THR A 6 7.284 -1.782 -2.217 1.00 33.21 C ATOM 0 H THR A 6 4.095 -2.177 -4.420 1.00 15.11 H new ATOM 0 HA THR A 6 6.795 -1.255 -5.171 1.00 75.30 H new ATOM 0 HB THR A 6 5.266 -1.203 -2.605 1.00 51.53 H new ATOM 0 HG1 THR A 6 6.609 0.705 -2.368 1.00 21.41 H new ATOM 0 HG21 THR A 6 7.324 -1.284 -1.248 1.00 33.21 H new ATOM 0 HG22 THR A 6 7.020 -2.830 -2.075 1.00 33.21 H new ATOM 0 HG23 THR A 6 8.259 -1.715 -2.700 1.00 33.21 H new ATOM 106 N ILE A 7 5.695 -4.167 -4.332 1.00 72.13 N ATOM 107 CA ILE A 7 6.026 -5.582 -4.217 1.00 42.10 C ATOM 108 C ILE A 7 6.978 -6.016 -5.326 1.00 42.34 C ATOM 109 O ILE A 7 7.843 -6.868 -5.119 1.00 41.44 O ATOM 110 CB ILE A 7 4.763 -6.462 -4.267 1.00 1.23 C ATOM 111 CG1 ILE A 7 4.626 -7.269 -2.974 1.00 10.52 C ATOM 112 CG2 ILE A 7 4.810 -7.388 -5.473 1.00 12.22 C ATOM 113 CD1 ILE A 7 3.192 -7.577 -2.603 1.00 62.35 C ATOM 0 H ILE A 7 4.696 -3.972 -4.402 1.00 72.13 H new ATOM 0 HA ILE A 7 6.513 -5.714 -3.251 1.00 42.10 H new ATOM 0 HB ILE A 7 3.891 -5.815 -4.364 1.00 1.23 H new ATOM 0 HG12 ILE A 7 5.175 -8.205 -3.080 1.00 10.52 H new ATOM 0 HG13 ILE A 7 5.093 -6.716 -2.159 1.00 10.52 H new ATOM 0 HG21 ILE A 7 3.911 -8.003 -5.494 1.00 12.22 H new ATOM 0 HG22 ILE A 7 4.865 -6.794 -6.386 1.00 12.22 H new ATOM 0 HG23 ILE A 7 5.688 -8.031 -5.404 1.00 12.22 H new ATOM 0 HD11 ILE A 7 3.171 -8.151 -1.677 1.00 62.35 H new ATOM 0 HD12 ILE A 7 2.644 -6.645 -2.465 1.00 62.35 H new ATOM 0 HD13 ILE A 7 2.727 -8.157 -3.400 1.00 62.35 H new ATOM 125 N HIS A 8 6.814 -5.423 -6.505 1.00 5.32 N ATOM 126 CA HIS A 8 7.661 -5.746 -7.648 1.00 3.14 C ATOM 127 C HIS A 8 9.135 -5.559 -7.301 1.00 65.24 C ATOM 128 O HIS A 8 10.009 -6.171 -7.914 1.00 60.33 O ATOM 129 CB HIS A 8 7.292 -4.871 -8.846 1.00 62.52 C ATOM 130 CG HIS A 8 7.616 -3.422 -8.652 1.00 72.05 C ATOM 131 ND1 HIS A 8 7.696 -2.828 -7.411 1.00 32.25 N ATOM 132 CD2 HIS A 8 7.882 -2.446 -9.552 1.00 61.42 C ATOM 133 CE1 HIS A 8 7.995 -1.550 -7.555 1.00 5.33 C ATOM 134 NE2 HIS A 8 8.114 -1.293 -8.845 1.00 4.52 N ATOM 0 H HIS A 8 6.103 -4.717 -6.693 1.00 5.32 H new ATOM 0 HA HIS A 8 7.497 -6.792 -7.907 1.00 3.14 H new ATOM 0 HB2 HIS A 8 7.817 -5.237 -9.728 1.00 62.52 H new ATOM 0 HB3 HIS A 8 6.225 -4.973 -9.045 1.00 62.52 H new ATOM 0 HD2 HIS A 8 7.907 -2.555 -10.626 1.00 61.42 H new ATOM 0 HE1 HIS A 8 8.121 -0.836 -6.754 1.00 5.33 H new ATOM 0 HE2 HIS A 8 8.341 -0.385 -9.250 1.00 4.52 H new ATOM 142 N ASN A 9 9.404 -4.709 -6.316 1.00 32.14 N ATOM 143 CA ASN A 9 10.772 -4.441 -5.889 1.00 44.21 C ATOM 144 C ASN A 9 11.407 -5.688 -5.282 1.00 65.33 C ATOM 145 O ASN A 9 12.628 -5.853 -5.310 1.00 72.41 O ATOM 146 CB ASN A 9 10.797 -3.297 -4.873 1.00 42.24 C ATOM 147 CG ASN A 9 12.163 -2.646 -4.768 1.00 62.53 C ATOM 148 OD1 ASN A 9 12.922 -2.917 -3.837 1.00 72.33 O ATOM 149 ND2 ASN A 9 12.482 -1.783 -5.725 1.00 64.14 N ATOM 0 H ASN A 9 8.692 -4.194 -5.798 1.00 32.14 H new ATOM 0 HA ASN A 9 11.349 -4.151 -6.767 1.00 44.21 H new ATOM 0 HB2 ASN A 9 10.061 -2.546 -5.158 1.00 42.24 H new ATOM 0 HB3 ASN A 9 10.503 -3.677 -3.895 1.00 42.24 H new ATOM 0 HD21 ASN A 9 13.388 -1.314 -5.708 1.00 64.14 H new ATOM 0 HD22 ASN A 9 11.821 -1.589 -6.478 1.00 64.14 H new ATOM 156 N LEU A 10 10.572 -6.564 -4.735 1.00 31.10 N ATOM 157 CA LEU A 10 11.051 -7.798 -4.122 1.00 33.15 C ATOM 158 C LEU A 10 10.984 -8.959 -5.109 1.00 44.42 C ATOM 159 O LEU A 10 11.666 -9.970 -4.941 1.00 72.22 O ATOM 160 CB LEU A 10 10.225 -8.125 -2.876 1.00 60.42 C ATOM 161 CG LEU A 10 10.266 -9.580 -2.407 1.00 20.20 C ATOM 162 CD1 LEU A 10 10.440 -9.650 -0.898 1.00 2.42 C ATOM 163 CD2 LEU A 10 9.003 -10.314 -2.834 1.00 63.23 C ATOM 0 H LEU A 10 9.560 -6.443 -4.703 1.00 31.10 H new ATOM 0 HA LEU A 10 12.092 -7.651 -3.833 1.00 33.15 H new ATOM 0 HB2 LEU A 10 10.570 -7.491 -2.059 1.00 60.42 H new ATOM 0 HB3 LEU A 10 9.187 -7.856 -3.072 1.00 60.42 H new ATOM 0 HG LEU A 10 11.122 -10.068 -2.874 1.00 20.20 H new ATOM 0 HD11 LEU A 10 10.467 -10.693 -0.583 1.00 2.42 H new ATOM 0 HD12 LEU A 10 11.373 -9.162 -0.616 1.00 2.42 H new ATOM 0 HD13 LEU A 10 9.605 -9.146 -0.412 1.00 2.42 H new ATOM 0 HD21 LEU A 10 9.050 -11.348 -2.492 1.00 63.23 H new ATOM 0 HD22 LEU A 10 8.133 -9.826 -2.396 1.00 63.23 H new ATOM 0 HD23 LEU A 10 8.921 -10.295 -3.921 1.00 63.23 H new ATOM 175 N PHE A 11 10.161 -8.805 -6.141 1.00 13.44 N ATOM 176 CA PHE A 11 10.006 -9.839 -7.157 1.00 22.24 C ATOM 177 C PHE A 11 11.356 -10.450 -7.521 1.00 3.04 C ATOM 178 O PHE A 11 12.236 -9.768 -8.047 1.00 22.52 O ATOM 179 CB PHE A 11 9.342 -9.260 -8.407 1.00 72.34 C ATOM 180 CG PHE A 11 7.843 -9.358 -8.390 1.00 21.21 C ATOM 181 CD1 PHE A 11 7.171 -9.689 -7.225 1.00 33.15 C ATOM 182 CD2 PHE A 11 7.107 -9.120 -9.539 1.00 53.02 C ATOM 183 CE1 PHE A 11 5.792 -9.780 -7.205 1.00 14.21 C ATOM 184 CE2 PHE A 11 5.728 -9.209 -9.526 1.00 15.35 C ATOM 185 CZ PHE A 11 5.069 -9.540 -8.357 1.00 63.23 C ATOM 0 H PHE A 11 9.591 -7.973 -6.296 1.00 13.44 H new ATOM 0 HA PHE A 11 9.370 -10.624 -6.747 1.00 22.24 H new ATOM 0 HB2 PHE A 11 9.628 -8.213 -8.509 1.00 72.34 H new ATOM 0 HB3 PHE A 11 9.722 -9.782 -9.285 1.00 72.34 H new ATOM 0 HD1 PHE A 11 7.731 -9.878 -6.321 1.00 33.15 H new ATOM 0 HD2 PHE A 11 7.617 -8.862 -10.456 1.00 53.02 H new ATOM 0 HE1 PHE A 11 5.280 -10.038 -6.290 1.00 14.21 H new ATOM 0 HE2 PHE A 11 5.166 -9.020 -10.429 1.00 15.35 H new ATOM 0 HZ PHE A 11 3.991 -9.611 -8.344 1.00 63.23 H new ATOM 195 N ARG A 12 11.512 -11.739 -7.236 1.00 1.32 N ATOM 196 CA ARG A 12 12.755 -12.442 -7.531 1.00 52.40 C ATOM 197 C ARG A 12 13.058 -12.405 -9.026 1.00 2.10 C ATOM 198 O ARG A 12 13.920 -11.650 -9.477 1.00 61.34 O ATOM 199 CB ARG A 12 12.671 -13.892 -7.052 1.00 62.22 C ATOM 200 CG ARG A 12 13.653 -14.821 -7.748 1.00 3.42 C ATOM 201 CD ARG A 12 15.070 -14.271 -7.698 1.00 63.00 C ATOM 202 NE ARG A 12 16.029 -15.270 -7.232 1.00 14.54 N ATOM 203 CZ ARG A 12 17.261 -14.975 -6.833 1.00 21.32 C ATOM 204 NH1 ARG A 12 17.682 -13.718 -6.843 1.00 64.24 N ATOM 205 NH2 ARG A 12 18.075 -15.940 -6.422 1.00 13.42 N ATOM 0 H ARG A 12 10.793 -12.318 -6.801 1.00 1.32 H new ATOM 0 HA ARG A 12 13.564 -11.938 -7.001 1.00 52.40 H new ATOM 0 HB2 ARG A 12 12.854 -13.922 -5.978 1.00 62.22 H new ATOM 0 HB3 ARG A 12 11.658 -14.261 -7.213 1.00 62.22 H new ATOM 0 HG2 ARG A 12 13.625 -15.802 -7.275 1.00 3.42 H new ATOM 0 HG3 ARG A 12 13.351 -14.959 -8.786 1.00 3.42 H new ATOM 0 HD2 ARG A 12 15.360 -13.925 -8.690 1.00 63.00 H new ATOM 0 HD3 ARG A 12 15.099 -13.404 -7.037 1.00 63.00 H new ATOM 0 HE ARG A 12 15.736 -16.247 -7.212 1.00 14.54 H new ATOM 0 HH11 ARG A 12 17.059 -12.974 -7.158 1.00 64.24 H new ATOM 0 HH12 ARG A 12 18.629 -13.495 -6.536 1.00 64.24 H new ATOM 0 HH21 ARG A 12 17.754 -16.908 -6.413 1.00 13.42 H new ATOM 0 HH22 ARG A 12 19.021 -15.713 -6.116 1.00 13.42 H new ATOM 219 N LYS A 13 12.345 -13.225 -9.790 1.00 33.34 N ATOM 220 CA LYS A 13 12.536 -13.287 -11.234 1.00 32.33 C ATOM 221 C LYS A 13 11.739 -12.192 -11.936 1.00 5.25 C ATOM 222 O LYS A 13 12.140 -11.027 -11.943 1.00 61.03 O ATOM 223 CB LYS A 13 12.115 -14.659 -11.766 1.00 61.01 C ATOM 224 CG LYS A 13 12.288 -14.808 -13.268 1.00 0.22 C ATOM 225 CD LYS A 13 13.436 -13.956 -13.784 1.00 74.11 C ATOM 226 CE LYS A 13 13.920 -14.438 -15.143 1.00 54.22 C ATOM 227 NZ LYS A 13 14.933 -13.517 -15.729 1.00 60.42 N ATOM 0 H LYS A 13 11.628 -13.857 -9.433 1.00 33.34 H new ATOM 0 HA LYS A 13 13.595 -13.132 -11.442 1.00 32.33 H new ATOM 0 HB2 LYS A 13 12.700 -15.429 -11.263 1.00 61.01 H new ATOM 0 HB3 LYS A 13 11.070 -14.834 -11.510 1.00 61.01 H new ATOM 0 HG2 LYS A 13 12.472 -15.854 -13.512 1.00 0.22 H new ATOM 0 HG3 LYS A 13 11.365 -14.521 -13.772 1.00 0.22 H new ATOM 0 HD2 LYS A 13 13.115 -12.917 -13.858 1.00 74.11 H new ATOM 0 HD3 LYS A 13 14.261 -13.984 -13.072 1.00 74.11 H new ATOM 0 HE2 LYS A 13 14.350 -15.435 -15.043 1.00 54.22 H new ATOM 0 HE3 LYS A 13 13.071 -14.524 -15.822 1.00 54.22 H new ATOM 0 HZ1 LYS A 13 15.238 -13.880 -16.655 1.00 60.42 H new ATOM 0 HZ2 LYS A 13 14.515 -12.572 -15.848 1.00 60.42 H new ATOM 0 HZ3 LYS A 13 15.754 -13.455 -15.094 1.00 60.42 H new ATOM 241 N LEU A 14 10.610 -12.572 -12.523 1.00 0.34 N ATOM 242 CA LEU A 14 9.756 -11.621 -13.226 1.00 10.21 C ATOM 243 C LEU A 14 8.520 -11.283 -12.398 1.00 5.41 C ATOM 244 O LEU A 14 8.543 -10.369 -11.572 1.00 25.30 O ATOM 245 CB LEU A 14 9.335 -12.190 -14.582 1.00 50.41 C ATOM 246 CG LEU A 14 8.261 -11.404 -15.335 1.00 43.45 C ATOM 247 CD1 LEU A 14 8.854 -10.735 -16.566 1.00 41.11 C ATOM 248 CD2 LEU A 14 7.108 -12.316 -15.726 1.00 34.04 C ATOM 0 H LEU A 14 10.264 -13.532 -12.526 1.00 0.34 H new ATOM 0 HA LEU A 14 10.326 -10.706 -13.384 1.00 10.21 H new ATOM 0 HB2 LEU A 14 10.219 -12.257 -15.216 1.00 50.41 H new ATOM 0 HB3 LEU A 14 8.973 -13.207 -14.430 1.00 50.41 H new ATOM 0 HG LEU A 14 7.876 -10.628 -14.674 1.00 43.45 H new ATOM 0 HD11 LEU A 14 8.075 -10.180 -17.089 1.00 41.11 H new ATOM 0 HD12 LEU A 14 9.646 -10.050 -16.262 1.00 41.11 H new ATOM 0 HD13 LEU A 14 9.267 -11.495 -17.230 1.00 41.11 H new ATOM 0 HD21 LEU A 14 6.353 -11.739 -16.261 1.00 34.04 H new ATOM 0 HD22 LEU A 14 7.478 -13.115 -16.369 1.00 34.04 H new ATOM 0 HD23 LEU A 14 6.666 -12.748 -14.829 1.00 34.04 H new ATOM 260 N THR A 15 7.442 -12.026 -12.623 1.00 33.43 N ATOM 261 CA THR A 15 6.197 -11.807 -11.897 1.00 50.42 C ATOM 262 C THR A 15 5.689 -13.101 -11.272 1.00 2.32 C ATOM 263 O THR A 15 5.431 -13.161 -10.069 1.00 65.51 O ATOM 264 CB THR A 15 5.104 -11.231 -12.818 1.00 22.31 C ATOM 265 OG1 THR A 15 5.249 -9.811 -12.922 1.00 43.41 O ATOM 266 CG2 THR A 15 3.718 -11.567 -12.288 1.00 63.11 C ATOM 0 H THR A 15 7.406 -12.786 -13.303 1.00 33.43 H new ATOM 0 HA THR A 15 6.414 -11.087 -11.108 1.00 50.42 H new ATOM 0 HB THR A 15 5.217 -11.680 -13.805 1.00 22.31 H new ATOM 0 HG1 THR A 15 4.552 -9.453 -13.510 1.00 43.41 H new ATOM 0 HG21 THR A 15 2.963 -11.150 -12.954 1.00 63.11 H new ATOM 0 HG22 THR A 15 3.600 -12.649 -12.238 1.00 63.11 H new ATOM 0 HG23 THR A 15 3.597 -11.142 -11.291 1.00 63.11 H new ATOM 274 N HIS A 16 5.548 -14.135 -12.095 1.00 52.20 N ATOM 275 CA HIS A 16 5.072 -15.430 -11.621 1.00 54.53 C ATOM 276 C HIS A 16 6.001 -16.550 -12.077 1.00 61.22 C ATOM 277 O HIS A 16 5.687 -17.731 -11.924 1.00 42.21 O ATOM 278 CB HIS A 16 3.652 -15.691 -12.127 1.00 5.31 C ATOM 279 CG HIS A 16 3.433 -15.261 -13.545 1.00 22.22 C ATOM 280 ND1 HIS A 16 4.350 -15.487 -14.550 1.00 75.50 N ATOM 281 CD2 HIS A 16 2.393 -14.617 -14.124 1.00 1.11 C ATOM 282 CE1 HIS A 16 3.883 -15.000 -15.686 1.00 4.53 C ATOM 283 NE2 HIS A 16 2.697 -14.466 -15.454 1.00 64.25 N ATOM 0 H HIS A 16 5.756 -14.102 -13.093 1.00 52.20 H new ATOM 0 HA HIS A 16 5.064 -15.410 -10.531 1.00 54.53 H new ATOM 0 HB2 HIS A 16 3.434 -16.756 -12.041 1.00 5.31 H new ATOM 0 HB3 HIS A 16 2.944 -15.168 -11.484 1.00 5.31 H new ATOM 0 HD2 HIS A 16 1.492 -14.284 -13.631 1.00 1.11 H new ATOM 0 HE1 HIS A 16 4.385 -15.033 -16.642 1.00 4.53 H new ATOM 0 HE2 HIS A 16 2.104 -14.015 -16.150 1.00 64.25 H new ATOM 291 N ARG A 17 7.145 -16.172 -12.638 1.00 60.33 N ATOM 292 CA ARG A 17 8.119 -17.145 -13.118 1.00 72.42 C ATOM 293 C ARG A 17 8.300 -18.276 -12.109 1.00 45.42 C ATOM 294 O ARG A 17 7.725 -19.354 -12.259 1.00 31.32 O ATOM 295 CB ARG A 17 9.463 -16.465 -13.385 1.00 54.13 C ATOM 296 CG ARG A 17 10.465 -17.356 -14.101 1.00 11.23 C ATOM 297 CD ARG A 17 10.856 -16.781 -15.453 1.00 54.41 C ATOM 298 NE ARG A 17 12.271 -16.989 -15.748 1.00 53.33 N ATOM 299 CZ ARG A 17 12.802 -16.823 -16.954 1.00 50.24 C ATOM 300 NH1 ARG A 17 12.040 -16.448 -17.972 1.00 73.04 N ATOM 301 NH2 ARG A 17 14.099 -17.032 -17.144 1.00 14.50 N ATOM 0 H ARG A 17 7.420 -15.199 -12.771 1.00 60.33 H new ATOM 0 HA ARG A 17 7.743 -17.569 -14.049 1.00 72.42 H new ATOM 0 HB2 ARG A 17 9.295 -15.569 -13.982 1.00 54.13 H new ATOM 0 HB3 ARG A 17 9.891 -16.140 -12.437 1.00 54.13 H new ATOM 0 HG2 ARG A 17 11.355 -17.474 -13.483 1.00 11.23 H new ATOM 0 HG3 ARG A 17 10.038 -18.350 -14.237 1.00 11.23 H new ATOM 0 HD2 ARG A 17 10.251 -17.244 -16.233 1.00 54.41 H new ATOM 0 HD3 ARG A 17 10.635 -15.714 -15.471 1.00 54.41 H new ATOM 0 HE ARG A 17 12.885 -17.277 -14.986 1.00 53.33 H new ATOM 0 HH11 ARG A 17 11.043 -16.286 -17.830 1.00 73.04 H new ATOM 0 HH12 ARG A 17 12.451 -16.321 -18.897 1.00 73.04 H new ATOM 0 HH21 ARG A 17 14.689 -17.320 -16.363 1.00 14.50 H new ATOM 0 HH22 ARG A 17 14.506 -16.904 -18.071 1.00 14.50 H new ATOM 315 N LEU A 18 9.104 -18.022 -11.083 1.00 3.54 N ATOM 316 CA LEU A 18 9.363 -19.017 -10.048 1.00 72.55 C ATOM 317 C LEU A 18 9.118 -18.436 -8.660 1.00 31.54 C ATOM 318 O LEU A 18 9.982 -18.504 -7.786 1.00 5.24 O ATOM 319 CB LEU A 18 10.801 -19.529 -10.153 1.00 74.15 C ATOM 320 CG LEU A 18 11.900 -18.507 -9.862 1.00 13.13 C ATOM 321 CD1 LEU A 18 12.992 -19.127 -9.004 1.00 73.51 C ATOM 322 CD2 LEU A 18 12.481 -17.964 -11.159 1.00 25.41 C ATOM 0 H LEU A 18 9.588 -17.135 -10.945 1.00 3.54 H new ATOM 0 HA LEU A 18 8.676 -19.849 -10.199 1.00 72.55 H new ATOM 0 HB2 LEU A 18 10.919 -20.365 -9.464 1.00 74.15 H new ATOM 0 HB3 LEU A 18 10.954 -19.920 -11.159 1.00 74.15 H new ATOM 0 HG LEU A 18 11.460 -17.677 -9.309 1.00 13.13 H new ATOM 0 HD11 LEU A 18 13.766 -18.385 -8.807 1.00 73.51 H new ATOM 0 HD12 LEU A 18 12.565 -19.465 -8.060 1.00 73.51 H new ATOM 0 HD13 LEU A 18 13.429 -19.976 -9.529 1.00 73.51 H new ATOM 0 HD21 LEU A 18 13.262 -17.238 -10.932 1.00 25.41 H new ATOM 0 HD22 LEU A 18 12.905 -18.784 -11.739 1.00 25.41 H new ATOM 0 HD23 LEU A 18 11.693 -17.481 -11.736 1.00 25.41 H new ATOM 334 N PHE A 19 7.933 -17.868 -8.462 1.00 42.43 N ATOM 335 CA PHE A 19 7.573 -17.276 -7.179 1.00 45.20 C ATOM 336 C PHE A 19 6.778 -18.262 -6.329 1.00 74.12 C ATOM 337 O PHE A 19 6.055 -17.867 -5.414 1.00 23.32 O ATOM 338 CB PHE A 19 6.760 -15.998 -7.393 1.00 2.51 C ATOM 339 CG PHE A 19 7.469 -14.969 -8.226 1.00 50.54 C ATOM 340 CD1 PHE A 19 8.097 -13.887 -7.630 1.00 21.33 C ATOM 341 CD2 PHE A 19 7.507 -15.082 -9.607 1.00 34.31 C ATOM 342 CE1 PHE A 19 8.751 -12.939 -8.394 1.00 14.22 C ATOM 343 CE2 PHE A 19 8.159 -14.137 -10.376 1.00 32.20 C ATOM 344 CZ PHE A 19 8.780 -13.064 -9.769 1.00 5.51 C ATOM 0 H PHE A 19 7.205 -17.805 -9.174 1.00 42.43 H new ATOM 0 HA PHE A 19 8.494 -17.028 -6.651 1.00 45.20 H new ATOM 0 HB2 PHE A 19 5.815 -16.254 -7.873 1.00 2.51 H new ATOM 0 HB3 PHE A 19 6.518 -15.564 -6.423 1.00 2.51 H new ATOM 0 HD1 PHE A 19 8.075 -13.783 -6.555 1.00 21.33 H new ATOM 0 HD2 PHE A 19 7.021 -15.918 -10.088 1.00 34.31 H new ATOM 0 HE1 PHE A 19 9.239 -12.102 -7.917 1.00 14.22 H new ATOM 0 HE2 PHE A 19 8.183 -14.238 -11.451 1.00 32.20 H new ATOM 0 HZ PHE A 19 9.288 -12.323 -10.369 1.00 5.51 H new ATOM 354 N ARG A 20 6.915 -19.547 -6.640 1.00 4.02 N ATOM 355 CA ARG A 20 6.208 -20.590 -5.907 1.00 25.23 C ATOM 356 C ARG A 20 7.139 -21.756 -5.588 1.00 23.45 C ATOM 357 O ARG A 20 6.725 -22.747 -4.985 1.00 63.01 O ATOM 358 CB ARG A 20 5.009 -21.088 -6.715 1.00 51.21 C ATOM 359 CG ARG A 20 5.393 -21.945 -7.910 1.00 30.52 C ATOM 360 CD ARG A 20 4.438 -21.737 -9.075 1.00 23.20 C ATOM 361 NE ARG A 20 3.706 -22.956 -9.407 1.00 60.41 N ATOM 362 CZ ARG A 20 2.778 -23.021 -10.355 1.00 41.14 C ATOM 363 NH1 ARG A 20 2.471 -21.942 -11.062 1.00 2.21 N ATOM 364 NH2 ARG A 20 2.155 -24.167 -10.599 1.00 63.01 N ATOM 0 H ARG A 20 7.509 -19.891 -7.395 1.00 4.02 H new ATOM 0 HA ARG A 20 5.853 -20.163 -4.969 1.00 25.23 H new ATOM 0 HB2 ARG A 20 4.355 -21.664 -6.061 1.00 51.21 H new ATOM 0 HB3 ARG A 20 4.435 -20.230 -7.064 1.00 51.21 H new ATOM 0 HG2 ARG A 20 6.408 -21.701 -8.223 1.00 30.52 H new ATOM 0 HG3 ARG A 20 5.392 -22.996 -7.621 1.00 30.52 H new ATOM 0 HD2 ARG A 20 3.731 -20.946 -8.827 1.00 23.20 H new ATOM 0 HD3 ARG A 20 4.998 -21.402 -9.948 1.00 23.20 H new ATOM 0 HE ARG A 20 3.919 -23.804 -8.882 1.00 60.41 H new ATOM 0 HH11 ARG A 20 2.948 -21.059 -10.878 1.00 2.21 H new ATOM 0 HH12 ARG A 20 1.758 -21.995 -11.789 1.00 2.21 H new ATOM 0 HH21 ARG A 20 2.389 -25.000 -10.058 1.00 63.01 H new ATOM 0 HH22 ARG A 20 1.443 -24.215 -11.327 1.00 63.01 H new ATOM 378 N ARG A 21 8.398 -21.631 -5.996 1.00 32.20 N ATOM 379 CA ARG A 21 9.387 -22.675 -5.755 1.00 74.12 C ATOM 380 C ARG A 21 9.790 -22.713 -4.284 1.00 34.40 C ATOM 381 O ARG A 21 9.478 -23.665 -3.570 1.00 21.24 O ATOM 382 CB ARG A 21 10.622 -22.448 -6.628 1.00 4.33 C ATOM 383 CG ARG A 21 10.478 -22.989 -8.041 1.00 4.03 C ATOM 384 CD ARG A 21 9.338 -22.311 -8.783 1.00 75.13 C ATOM 385 NE ARG A 21 9.427 -22.514 -10.227 1.00 31.32 N ATOM 386 CZ ARG A 21 9.061 -23.637 -10.835 1.00 24.31 C ATOM 387 NH1 ARG A 21 8.584 -24.653 -10.128 1.00 40.43 N ATOM 388 NH2 ARG A 21 9.173 -23.746 -12.153 1.00 34.24 N ATOM 0 H ARG A 21 8.757 -20.817 -6.495 1.00 32.20 H new ATOM 0 HA ARG A 21 8.938 -23.633 -6.015 1.00 74.12 H new ATOM 0 HB2 ARG A 21 10.830 -21.379 -6.677 1.00 4.33 H new ATOM 0 HB3 ARG A 21 11.483 -22.919 -6.154 1.00 4.33 H new ATOM 0 HG2 ARG A 21 11.410 -22.838 -8.586 1.00 4.03 H new ATOM 0 HG3 ARG A 21 10.301 -24.064 -8.004 1.00 4.03 H new ATOM 0 HD2 ARG A 21 8.387 -22.701 -8.420 1.00 75.13 H new ATOM 0 HD3 ARG A 21 9.349 -21.243 -8.566 1.00 75.13 H new ATOM 0 HE ARG A 21 9.790 -21.752 -10.800 1.00 31.32 H new ATOM 0 HH11 ARG A 21 8.497 -24.573 -9.115 1.00 40.43 H new ATOM 0 HH12 ARG A 21 8.304 -25.514 -10.598 1.00 40.43 H new ATOM 0 HH21 ARG A 21 9.540 -22.967 -12.700 1.00 34.24 H new ATOM 0 HH22 ARG A 21 8.892 -24.609 -12.619 1.00 34.24 H new ATOM 402 N ASN A 22 10.484 -21.672 -3.839 1.00 5.52 N ATOM 403 CA ASN A 22 10.931 -21.587 -2.453 1.00 42.51 C ATOM 404 C ASN A 22 10.035 -20.649 -1.649 1.00 44.13 C ATOM 405 O ASN A 22 9.832 -20.843 -0.451 1.00 35.42 O ATOM 406 CB ASN A 22 12.381 -21.102 -2.392 1.00 2.03 C ATOM 407 CG ASN A 22 13.315 -22.144 -1.807 1.00 72.31 C ATOM 408 OD1 ASN A 22 13.921 -22.929 -2.536 1.00 63.23 O ATOM 409 ND2 ASN A 22 13.434 -22.156 -0.485 1.00 31.54 N ATOM 0 H ASN A 22 10.750 -20.875 -4.417 1.00 5.52 H new ATOM 0 HA ASN A 22 10.869 -22.583 -2.016 1.00 42.51 H new ATOM 0 HB2 ASN A 22 12.716 -20.840 -3.396 1.00 2.03 H new ATOM 0 HB3 ASN A 22 12.433 -20.194 -1.792 1.00 2.03 H new ATOM 0 HD21 ASN A 22 14.047 -22.835 -0.034 1.00 31.54 H new ATOM 0 HD22 ASN A 22 12.912 -21.486 0.080 1.00 31.54 H new ATOM 416 N PHE A 23 9.502 -19.631 -2.318 1.00 24.44 N ATOM 417 CA PHE A 23 8.628 -18.663 -1.666 1.00 44.21 C ATOM 418 C PHE A 23 7.182 -18.847 -2.116 1.00 11.32 C ATOM 419 O PHE A 23 6.778 -18.348 -3.165 1.00 44.34 O ATOM 420 CB PHE A 23 9.093 -17.238 -1.973 1.00 54.44 C ATOM 421 CG PHE A 23 10.070 -17.158 -3.111 1.00 52.32 C ATOM 422 CD1 PHE A 23 9.709 -16.568 -4.312 1.00 34.11 C ATOM 423 CD2 PHE A 23 11.349 -17.673 -2.980 1.00 44.33 C ATOM 424 CE1 PHE A 23 10.606 -16.493 -5.361 1.00 15.51 C ATOM 425 CE2 PHE A 23 12.251 -17.600 -4.025 1.00 53.45 C ATOM 426 CZ PHE A 23 11.878 -17.010 -5.218 1.00 10.03 C ATOM 0 H PHE A 23 9.660 -19.456 -3.310 1.00 24.44 H new ATOM 0 HA PHE A 23 8.679 -18.831 -0.590 1.00 44.21 H new ATOM 0 HB2 PHE A 23 8.224 -16.623 -2.207 1.00 54.44 H new ATOM 0 HB3 PHE A 23 9.552 -16.814 -1.080 1.00 54.44 H new ATOM 0 HD1 PHE A 23 8.715 -16.162 -4.430 1.00 34.11 H new ATOM 0 HD2 PHE A 23 11.645 -18.137 -2.051 1.00 44.33 H new ATOM 0 HE1 PHE A 23 10.312 -16.030 -6.292 1.00 15.51 H new ATOM 0 HE2 PHE A 23 13.246 -18.004 -3.909 1.00 53.45 H new ATOM 0 HZ PHE A 23 12.580 -16.954 -6.037 1.00 10.03 H new ATOM 436 N GLY A 24 6.406 -19.568 -1.313 1.00 33.15 N ATOM 437 CA GLY A 24 5.013 -19.806 -1.644 1.00 61.43 C ATOM 438 C GLY A 24 4.431 -18.716 -2.522 1.00 65.11 C ATOM 439 O GLY A 24 4.477 -18.807 -3.749 1.00 71.22 O ATOM 0 H GLY A 24 6.717 -19.992 -0.439 1.00 33.15 H new ATOM 0 HA2 GLY A 24 4.923 -20.765 -2.153 1.00 61.43 H new ATOM 0 HA3 GLY A 24 4.431 -19.877 -0.725 1.00 61.43 H new ATOM 443 N TYR A 25 3.882 -17.683 -1.894 1.00 30.05 N ATOM 444 CA TYR A 25 3.285 -16.572 -2.626 1.00 31.43 C ATOM 445 C TYR A 25 3.605 -15.241 -1.952 1.00 72.34 C ATOM 446 O TYR A 25 2.706 -14.466 -1.623 1.00 45.10 O ATOM 447 CB TYR A 25 1.769 -16.755 -2.725 1.00 25.44 C ATOM 448 CG TYR A 25 1.199 -16.364 -4.069 1.00 12.10 C ATOM 449 CD1 TYR A 25 1.923 -15.567 -4.947 1.00 72.04 C ATOM 450 CD2 TYR A 25 -0.064 -16.790 -4.460 1.00 54.24 C ATOM 451 CE1 TYR A 25 1.405 -15.206 -6.176 1.00 63.24 C ATOM 452 CE2 TYR A 25 -0.589 -16.435 -5.688 1.00 71.10 C ATOM 453 CZ TYR A 25 0.149 -15.643 -6.542 1.00 63.13 C ATOM 454 OH TYR A 25 -0.371 -15.286 -7.765 1.00 65.45 O ATOM 0 H TYR A 25 3.838 -17.591 -0.879 1.00 30.05 H new ATOM 0 HA TYR A 25 3.709 -16.562 -3.630 1.00 31.43 H new ATOM 0 HB2 TYR A 25 1.524 -17.798 -2.525 1.00 25.44 H new ATOM 0 HB3 TYR A 25 1.288 -16.160 -1.949 1.00 25.44 H new ATOM 0 HD1 TYR A 25 2.907 -15.224 -4.664 1.00 72.04 H new ATOM 0 HD2 TYR A 25 -0.646 -17.409 -3.793 1.00 54.24 H new ATOM 0 HE1 TYR A 25 1.980 -14.585 -6.846 1.00 63.24 H new ATOM 0 HE2 TYR A 25 -1.572 -16.776 -5.977 1.00 71.10 H new ATOM 0 HH TYR A 25 -1.264 -15.677 -7.868 1.00 65.45 H new ATOM 464 N THR A 26 4.893 -14.982 -1.751 1.00 21.02 N ATOM 465 CA THR A 26 5.334 -13.746 -1.117 1.00 32.03 C ATOM 466 C THR A 26 4.741 -12.528 -1.815 1.00 51.15 C ATOM 467 O THR A 26 4.615 -11.457 -1.219 1.00 72.41 O ATOM 468 CB THR A 26 6.870 -13.629 -1.121 1.00 72.10 C ATOM 469 OG1 THR A 26 7.289 -12.645 -0.169 1.00 52.44 O ATOM 470 CG2 THR A 26 7.380 -13.254 -2.504 1.00 60.33 C ATOM 0 H THR A 26 5.649 -15.612 -2.018 1.00 21.02 H new ATOM 0 HA THR A 26 4.982 -13.777 -0.086 1.00 32.03 H new ATOM 0 HB THR A 26 7.287 -14.598 -0.848 1.00 72.10 H new ATOM 0 HG1 THR A 26 8.267 -12.578 -0.177 1.00 52.44 H new ATOM 0 HG21 THR A 26 8.467 -13.177 -2.482 1.00 60.33 H new ATOM 0 HG22 THR A 26 7.085 -14.020 -3.221 1.00 60.33 H new ATOM 0 HG23 THR A 26 6.954 -12.296 -2.801 1.00 60.33 H new ATOM 478 N LEU A 27 4.378 -12.697 -3.082 1.00 15.20 N ATOM 479 CA LEU A 27 3.796 -11.610 -3.863 1.00 22.24 C ATOM 480 C LEU A 27 2.432 -11.211 -3.309 1.00 3.23 C ATOM 481 O LEU A 27 1.981 -10.081 -3.498 1.00 70.20 O ATOM 482 CB LEU A 27 3.662 -12.024 -5.329 1.00 64.31 C ATOM 483 CG LEU A 27 4.753 -12.951 -5.867 1.00 30.30 C ATOM 484 CD1 LEU A 27 4.583 -13.164 -7.363 1.00 73.11 C ATOM 485 CD2 LEU A 27 6.132 -12.386 -5.560 1.00 63.34 C ATOM 0 H LEU A 27 4.476 -13.576 -3.590 1.00 15.20 H new ATOM 0 HA LEU A 27 4.462 -10.750 -3.794 1.00 22.24 H new ATOM 0 HB2 LEU A 27 2.698 -12.516 -5.460 1.00 64.31 H new ATOM 0 HB3 LEU A 27 3.646 -11.122 -5.941 1.00 64.31 H new ATOM 0 HG LEU A 27 4.659 -13.917 -5.371 1.00 30.30 H new ATOM 0 HD11 LEU A 27 5.368 -13.826 -7.728 1.00 73.11 H new ATOM 0 HD12 LEU A 27 3.609 -13.614 -7.558 1.00 73.11 H new ATOM 0 HD13 LEU A 27 4.649 -12.205 -7.877 1.00 73.11 H new ATOM 0 HD21 LEU A 27 6.896 -13.059 -5.950 1.00 63.34 H new ATOM 0 HD22 LEU A 27 6.237 -11.407 -6.028 1.00 63.34 H new ATOM 0 HD23 LEU A 27 6.253 -12.287 -4.481 1.00 63.34 H new ATOM 497 N ARG A 28 1.782 -12.144 -2.622 1.00 72.51 N ATOM 498 CA ARG A 28 0.470 -11.889 -2.039 1.00 71.55 C ATOM 499 C ARG A 28 0.483 -10.609 -1.210 1.00 0.02 C ATOM 500 O ARG A 28 -0.541 -10.205 -0.658 1.00 43.43 O ATOM 501 CB ARG A 28 0.037 -13.070 -1.168 1.00 61.01 C ATOM 502 CG ARG A 28 0.776 -13.151 0.158 1.00 74.42 C ATOM 503 CD ARG A 28 0.708 -14.551 0.748 1.00 65.31 C ATOM 504 NE ARG A 28 1.213 -14.592 2.118 1.00 75.50 N ATOM 505 CZ ARG A 28 0.567 -14.070 3.155 1.00 74.33 C ATOM 506 NH1 ARG A 28 -0.603 -13.471 2.978 1.00 44.21 N ATOM 507 NH2 ARG A 28 1.090 -14.148 4.372 1.00 41.25 N ATOM 0 H ARG A 28 2.142 -13.084 -2.455 1.00 72.51 H new ATOM 0 HA ARG A 28 -0.244 -11.766 -2.853 1.00 71.55 H new ATOM 0 HB2 ARG A 28 -1.033 -12.995 -0.974 1.00 61.01 H new ATOM 0 HB3 ARG A 28 0.196 -13.996 -1.721 1.00 61.01 H new ATOM 0 HG2 ARG A 28 1.818 -12.866 0.013 1.00 74.42 H new ATOM 0 HG3 ARG A 28 0.345 -12.437 0.860 1.00 74.42 H new ATOM 0 HD2 ARG A 28 -0.324 -14.902 0.731 1.00 65.31 H new ATOM 0 HD3 ARG A 28 1.287 -15.235 0.127 1.00 65.31 H new ATOM 0 HE ARG A 28 2.110 -15.046 2.288 1.00 75.50 H new ATOM 0 HH11 ARG A 28 -1.009 -13.410 2.044 1.00 44.21 H new ATOM 0 HH12 ARG A 28 -1.097 -13.071 3.776 1.00 44.21 H new ATOM 0 HH21 ARG A 28 1.989 -14.609 4.512 1.00 41.25 H new ATOM 0 HH22 ARG A 28 0.593 -13.747 5.167 1.00 41.25 H new TER 521 ARG A 28