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+ 167:sc= -0.0755 (180deg=-0.426) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 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= -2.14 K(o=-2.1,f=-6.5!) 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= -0.3 K(o=-0.3,f=-2.6) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.00051) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -41:sc= 0.049 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.481 -1.091 0.746 1.00 62.33 N ATOM 2 CA LYS A 1 1.268 -0.884 -0.464 1.00 42.00 C ATOM 3 C LYS A 1 2.442 -1.856 -0.522 1.00 45.34 C ATOM 4 O LYS A 1 3.555 -1.479 -0.893 1.00 34.10 O ATOM 5 CB LYS A 1 1.781 0.557 -0.523 1.00 23.42 C ATOM 6 CG LYS A 1 2.354 1.053 0.794 1.00 74.42 C ATOM 7 CD LYS A 1 2.875 2.475 0.675 1.00 72.03 C ATOM 8 CE LYS A 1 3.156 3.082 2.041 1.00 60.32 C ATOM 9 NZ LYS A 1 4.095 4.234 1.953 1.00 13.42 N ATOM 0 H1 LYS A 1 -0.170 -0.291 0.877 1.00 62.33 H new ATOM 0 H2 LYS A 1 -0.065 -1.972 0.658 1.00 62.33 H new ATOM 0 H3 LYS A 1 1.117 -1.158 1.566 1.00 62.33 H new ATOM 0 HA LYS A 1 0.623 -1.069 -1.323 1.00 42.00 H new ATOM 0 HB2 LYS A 1 2.548 0.629 -1.294 1.00 23.42 H new ATOM 0 HB3 LYS A 1 0.964 1.213 -0.824 1.00 23.42 H new ATOM 0 HG2 LYS A 1 1.585 1.010 1.566 1.00 74.42 H new ATOM 0 HG3 LYS A 1 3.162 0.394 1.112 1.00 74.42 H new ATOM 0 HD2 LYS A 1 3.787 2.481 0.079 1.00 72.03 H new ATOM 0 HD3 LYS A 1 2.145 3.088 0.147 1.00 72.03 H new ATOM 0 HE2 LYS A 1 2.220 3.410 2.492 1.00 60.32 H new ATOM 0 HE3 LYS A 1 3.576 2.320 2.698 1.00 60.32 H new ATOM 0 HZ1 LYS A 1 4.261 4.620 2.904 1.00 13.42 H new ATOM 0 HZ2 LYS A 1 4.998 3.916 1.546 1.00 13.42 H new ATOM 0 HZ3 LYS A 1 3.683 4.972 1.347 1.00 13.42 H new ATOM 23 N TYR A 2 2.188 -3.107 -0.156 1.00 13.22 N ATOM 24 CA TYR A 2 3.224 -4.132 -0.166 1.00 23.23 C ATOM 25 C TYR A 2 2.859 -5.267 -1.118 1.00 43.44 C ATOM 26 O TYR A 2 3.732 -5.974 -1.620 1.00 73.43 O ATOM 27 CB TYR A 2 3.438 -4.685 1.245 1.00 41.45 C ATOM 28 CG TYR A 2 4.728 -5.457 1.403 1.00 3.22 C ATOM 29 CD1 TYR A 2 4.875 -6.724 0.852 1.00 54.11 C ATOM 30 CD2 TYR A 2 5.801 -4.920 2.105 1.00 35.20 C ATOM 31 CE1 TYR A 2 6.051 -7.434 0.995 1.00 42.42 C ATOM 32 CE2 TYR A 2 6.981 -5.622 2.252 1.00 43.03 C ATOM 33 CZ TYR A 2 7.102 -6.878 1.695 1.00 32.20 C ATOM 34 OH TYR A 2 8.276 -7.581 1.840 1.00 31.11 O ATOM 0 H TYR A 2 1.273 -3.436 0.152 1.00 13.22 H new ATOM 0 HA TYR A 2 4.149 -3.673 -0.514 1.00 23.23 H new ATOM 0 HB2 TYR A 2 3.430 -3.858 1.955 1.00 41.45 H new ATOM 0 HB3 TYR A 2 2.602 -5.335 1.502 1.00 41.45 H new ATOM 0 HD1 TYR A 2 4.055 -7.162 0.302 1.00 54.11 H new ATOM 0 HD2 TYR A 2 5.710 -3.937 2.543 1.00 35.20 H new ATOM 0 HE1 TYR A 2 6.147 -8.418 0.562 1.00 42.42 H new ATOM 0 HE2 TYR A 2 7.805 -5.190 2.800 1.00 43.03 H new ATOM 0 HH TYR A 2 8.915 -7.048 2.358 1.00 31.11 H new ATOM 44 N GLU A 3 1.563 -5.432 -1.363 1.00 11.35 N ATOM 45 CA GLU A 3 1.082 -6.480 -2.255 1.00 13.22 C ATOM 46 C GLU A 3 1.955 -6.575 -3.503 1.00 15.11 C ATOM 47 O GLU A 3 2.808 -7.456 -3.610 1.00 43.33 O ATOM 48 CB GLU A 3 -0.371 -6.213 -2.654 1.00 71.21 C ATOM 49 CG GLU A 3 -1.383 -6.711 -1.636 1.00 53.20 C ATOM 50 CD GLU A 3 -2.815 -6.434 -2.053 1.00 63.43 C ATOM 51 OE1 GLU A 3 -3.549 -5.799 -1.268 1.00 3.13 O ATOM 52 OE2 GLU A 3 -3.201 -6.853 -3.164 1.00 62.24 O ATOM 0 H GLU A 3 0.828 -4.854 -0.956 1.00 11.35 H new ATOM 0 HA GLU A 3 1.136 -7.429 -1.722 1.00 13.22 H new ATOM 0 HB2 GLU A 3 -0.509 -5.141 -2.796 1.00 71.21 H new ATOM 0 HB3 GLU A 3 -0.569 -6.690 -3.614 1.00 71.21 H new ATOM 0 HG2 GLU A 3 -1.251 -7.784 -1.493 1.00 53.20 H new ATOM 0 HG3 GLU A 3 -1.190 -6.235 -0.675 1.00 53.20 H new ATOM 59 N ILE A 4 1.733 -5.663 -4.443 1.00 41.43 N ATOM 60 CA ILE A 4 2.499 -5.643 -5.683 1.00 61.03 C ATOM 61 C ILE A 4 2.981 -4.234 -6.010 1.00 11.55 C ATOM 62 O ILE A 4 4.050 -4.050 -6.592 1.00 4.42 O ATOM 63 CB ILE A 4 1.669 -6.176 -6.866 1.00 63.40 C ATOM 64 CG1 ILE A 4 2.558 -6.364 -8.097 1.00 61.32 C ATOM 65 CG2 ILE A 4 0.519 -5.230 -7.176 1.00 2.23 C ATOM 66 CD1 ILE A 4 1.781 -6.587 -9.375 1.00 75.44 C ATOM 0 H ILE A 4 1.029 -4.928 -4.370 1.00 41.43 H new ATOM 0 HA ILE A 4 3.361 -6.293 -5.531 1.00 61.03 H new ATOM 0 HB ILE A 4 1.252 -7.145 -6.591 1.00 63.40 H new ATOM 0 HG12 ILE A 4 3.192 -5.485 -8.215 1.00 61.32 H new ATOM 0 HG13 ILE A 4 3.220 -7.214 -7.931 1.00 61.32 H new ATOM 0 HG21 ILE A 4 -0.058 -5.621 -8.014 1.00 2.23 H new ATOM 0 HG22 ILE A 4 -0.126 -5.142 -6.302 1.00 2.23 H new ATOM 0 HG23 ILE A 4 0.915 -4.248 -7.435 1.00 2.23 H new ATOM 0 HD11 ILE A 4 2.475 -6.712 -10.206 1.00 75.44 H new ATOM 0 HD12 ILE A 4 1.168 -7.483 -9.276 1.00 75.44 H new ATOM 0 HD13 ILE A 4 1.139 -5.727 -9.565 1.00 75.44 H new ATOM 78 N THR A 5 2.185 -3.239 -5.629 1.00 2.22 N ATOM 79 CA THR A 5 2.530 -1.845 -5.880 1.00 20.32 C ATOM 80 C THR A 5 4.009 -1.588 -5.613 1.00 34.13 C ATOM 81 O THR A 5 4.640 -0.774 -6.287 1.00 41.20 O ATOM 82 CB THR A 5 1.689 -0.893 -5.009 1.00 4.24 C ATOM 83 OG1 THR A 5 1.812 0.450 -5.492 1.00 31.52 O ATOM 84 CG2 THR A 5 2.133 -0.956 -3.555 1.00 35.32 C ATOM 0 H THR A 5 1.297 -3.373 -5.145 1.00 2.22 H new ATOM 0 HA THR A 5 2.314 -1.650 -6.930 1.00 20.32 H new ATOM 0 HB THR A 5 0.647 -1.207 -5.069 1.00 4.24 H new ATOM 0 HG1 THR A 5 1.273 1.049 -4.934 1.00 31.52 H new ATOM 0 HG21 THR A 5 1.525 -0.275 -2.959 1.00 35.32 H new ATOM 0 HG22 THR A 5 2.012 -1.973 -3.181 1.00 35.32 H new ATOM 0 HG23 THR A 5 3.181 -0.665 -3.482 1.00 35.32 H new ATOM 92 N THR A 6 4.557 -2.288 -4.624 1.00 44.14 N ATOM 93 CA THR A 6 5.962 -2.135 -4.268 1.00 1.12 C ATOM 94 C THR A 6 6.712 -3.455 -4.408 1.00 51.31 C ATOM 95 O THR A 6 7.932 -3.471 -4.576 1.00 33.53 O ATOM 96 CB THR A 6 6.123 -1.617 -2.826 1.00 74.10 C ATOM 97 OG1 THR A 6 7.289 -0.793 -2.729 1.00 4.34 O ATOM 98 CG2 THR A 6 6.230 -2.774 -1.844 1.00 75.22 C ATOM 0 H THR A 6 4.049 -2.966 -4.056 1.00 44.14 H new ATOM 0 HA THR A 6 6.385 -1.405 -4.958 1.00 1.12 H new ATOM 0 HB THR A 6 5.241 -1.028 -2.574 1.00 74.10 H new ATOM 0 HG1 THR A 6 7.383 -0.467 -1.810 1.00 4.34 H new ATOM 0 HG21 THR A 6 6.343 -2.384 -0.833 1.00 75.22 H new ATOM 0 HG22 THR A 6 5.328 -3.383 -1.899 1.00 75.22 H new ATOM 0 HG23 THR A 6 7.096 -3.386 -2.096 1.00 75.22 H new ATOM 106 N ILE A 7 5.975 -4.558 -4.339 1.00 63.42 N ATOM 107 CA ILE A 7 6.572 -5.883 -4.460 1.00 54.05 C ATOM 108 C ILE A 7 7.379 -6.006 -5.748 1.00 61.51 C ATOM 109 O ILE A 7 8.440 -6.631 -5.771 1.00 3.22 O ATOM 110 CB ILE A 7 5.499 -6.988 -4.432 1.00 41.14 C ATOM 111 CG1 ILE A 7 5.900 -8.094 -3.454 1.00 45.21 C ATOM 112 CG2 ILE A 7 5.289 -7.558 -5.827 1.00 40.33 C ATOM 113 CD1 ILE A 7 6.067 -7.610 -2.030 1.00 74.15 C ATOM 0 H ILE A 7 4.965 -4.561 -4.200 1.00 63.42 H new ATOM 0 HA ILE A 7 7.235 -6.010 -3.605 1.00 54.05 H new ATOM 0 HB ILE A 7 4.559 -6.552 -4.093 1.00 41.14 H new ATOM 0 HG12 ILE A 7 5.144 -8.879 -3.476 1.00 45.21 H new ATOM 0 HG13 ILE A 7 6.835 -8.542 -3.789 1.00 45.21 H new ATOM 0 HG21 ILE A 7 4.528 -8.338 -5.791 1.00 40.33 H new ATOM 0 HG22 ILE A 7 4.963 -6.764 -6.499 1.00 40.33 H new ATOM 0 HG23 ILE A 7 6.225 -7.981 -6.192 1.00 40.33 H new ATOM 0 HD11 ILE A 7 6.351 -8.447 -1.392 1.00 74.15 H new ATOM 0 HD12 ILE A 7 6.844 -6.846 -1.994 1.00 74.15 H new ATOM 0 HD13 ILE A 7 5.126 -7.188 -1.676 1.00 74.15 H new ATOM 125 N HIS A 8 6.870 -5.406 -6.819 1.00 43.32 N ATOM 126 CA HIS A 8 7.546 -5.446 -8.111 1.00 74.15 C ATOM 127 C HIS A 8 9.010 -5.043 -7.972 1.00 4.22 C ATOM 128 O HIS A 8 9.849 -5.423 -8.788 1.00 0.23 O ATOM 129 CB HIS A 8 6.843 -4.523 -9.107 1.00 11.40 C ATOM 130 CG HIS A 8 6.967 -3.069 -8.767 1.00 22.45 C ATOM 131 ND1 HIS A 8 7.156 -2.611 -7.480 1.00 35.44 N ATOM 132 CD2 HIS A 8 6.931 -1.969 -9.554 1.00 71.33 C ATOM 133 CE1 HIS A 8 7.228 -1.292 -7.490 1.00 71.33 C ATOM 134 NE2 HIS A 8 7.095 -0.878 -8.737 1.00 40.23 N ATOM 0 H HIS A 8 5.992 -4.887 -6.818 1.00 43.32 H new ATOM 0 HA HIS A 8 7.504 -6.470 -8.483 1.00 74.15 H new ATOM 0 HB2 HIS A 8 7.257 -4.692 -10.101 1.00 11.40 H new ATOM 0 HB3 HIS A 8 5.787 -4.788 -9.153 1.00 11.40 H new ATOM 0 HD2 HIS A 8 6.798 -1.952 -10.626 1.00 71.33 H new ATOM 0 HE1 HIS A 8 7.371 -0.660 -6.626 1.00 71.33 H new ATOM 0 HE2 HIS A 8 7.111 0.095 -9.043 1.00 40.23 H new ATOM 142 N ASN A 9 9.310 -4.270 -6.933 1.00 31.13 N ATOM 143 CA ASN A 9 10.673 -3.814 -6.687 1.00 63.13 C ATOM 144 C ASN A 9 11.541 -4.953 -6.161 1.00 64.00 C ATOM 145 O ASN A 9 12.729 -5.041 -6.477 1.00 53.41 O ATOM 146 CB ASN A 9 10.674 -2.655 -5.689 1.00 55.41 C ATOM 147 CG ASN A 9 11.968 -1.865 -5.721 1.00 14.42 C ATOM 148 OD1 ASN A 9 12.839 -2.045 -4.870 1.00 60.10 O ATOM 149 ND2 ASN A 9 12.098 -0.983 -6.705 1.00 44.11 N ATOM 0 H ASN A 9 8.627 -3.946 -6.248 1.00 31.13 H new ATOM 0 HA ASN A 9 11.090 -3.470 -7.633 1.00 63.13 H new ATOM 0 HB2 ASN A 9 9.840 -1.989 -5.909 1.00 55.41 H new ATOM 0 HB3 ASN A 9 10.514 -3.045 -4.684 1.00 55.41 H new ATOM 0 HD21 ASN A 9 12.946 -0.421 -6.777 1.00 44.11 H new ATOM 0 HD22 ASN A 9 11.350 -0.867 -7.388 1.00 44.11 H new ATOM 156 N LEU A 10 10.941 -5.824 -5.357 1.00 44.02 N ATOM 157 CA LEU A 10 11.659 -6.959 -4.787 1.00 11.11 C ATOM 158 C LEU A 10 11.684 -8.132 -5.761 1.00 61.41 C ATOM 159 O LEU A 10 12.528 -9.023 -5.655 1.00 51.31 O ATOM 160 CB LEU A 10 11.010 -7.388 -3.470 1.00 73.41 C ATOM 161 CG LEU A 10 10.968 -8.893 -3.202 1.00 21.14 C ATOM 162 CD1 LEU A 10 10.953 -9.168 -1.706 1.00 73.30 C ATOM 163 CD2 LEU A 10 9.756 -9.521 -3.874 1.00 21.51 C ATOM 0 H LEU A 10 9.960 -5.766 -5.085 1.00 44.02 H new ATOM 0 HA LEU A 10 12.686 -6.649 -4.595 1.00 11.11 H new ATOM 0 HB2 LEU A 10 11.545 -6.908 -2.651 1.00 73.41 H new ATOM 0 HB3 LEU A 10 9.989 -7.007 -3.450 1.00 73.41 H new ATOM 0 HG LEU A 10 11.866 -9.343 -3.625 1.00 21.14 H new ATOM 0 HD11 LEU A 10 10.923 -10.244 -1.534 1.00 73.30 H new ATOM 0 HD12 LEU A 10 11.852 -8.753 -1.251 1.00 73.30 H new ATOM 0 HD13 LEU A 10 10.073 -8.705 -1.260 1.00 73.30 H new ATOM 0 HD21 LEU A 10 9.743 -10.592 -3.673 1.00 21.51 H new ATOM 0 HD22 LEU A 10 8.846 -9.067 -3.482 1.00 21.51 H new ATOM 0 HD23 LEU A 10 9.810 -9.355 -4.950 1.00 21.51 H new ATOM 175 N PHE A 11 10.755 -8.126 -6.711 1.00 60.02 N ATOM 176 CA PHE A 11 10.671 -9.189 -7.706 1.00 23.34 C ATOM 177 C PHE A 11 12.058 -9.726 -8.046 1.00 45.13 C ATOM 178 O PHE A 11 12.871 -9.032 -8.658 1.00 21.22 O ATOM 179 CB PHE A 11 9.984 -8.678 -8.974 1.00 5.34 C ATOM 180 CG PHE A 11 8.516 -8.987 -9.026 1.00 73.43 C ATOM 181 CD1 PHE A 11 7.813 -9.274 -7.867 1.00 74.04 C ATOM 182 CD2 PHE A 11 7.838 -8.992 -10.235 1.00 63.31 C ATOM 183 CE1 PHE A 11 6.461 -9.559 -7.912 1.00 72.14 C ATOM 184 CE2 PHE A 11 6.487 -9.276 -10.286 1.00 74.21 C ATOM 185 CZ PHE A 11 5.797 -9.561 -9.124 1.00 23.14 C ATOM 0 H PHE A 11 10.049 -7.397 -6.813 1.00 60.02 H new ATOM 0 HA PHE A 11 10.079 -10.001 -7.284 1.00 23.34 H new ATOM 0 HB2 PHE A 11 10.123 -7.599 -9.043 1.00 5.34 H new ATOM 0 HB3 PHE A 11 10.471 -9.118 -9.844 1.00 5.34 H new ATOM 0 HD1 PHE A 11 8.327 -9.275 -6.917 1.00 74.04 H new ATOM 0 HD2 PHE A 11 8.372 -8.771 -11.147 1.00 63.31 H new ATOM 0 HE1 PHE A 11 5.924 -9.780 -7.001 1.00 72.14 H new ATOM 0 HE2 PHE A 11 5.970 -9.275 -11.234 1.00 74.21 H new ATOM 0 HZ PHE A 11 4.741 -9.785 -9.162 1.00 23.14 H new ATOM 195 N ARG A 12 12.322 -10.965 -7.645 1.00 72.33 N ATOM 196 CA ARG A 12 13.611 -11.595 -7.906 1.00 34.01 C ATOM 197 C ARG A 12 13.705 -12.061 -9.356 1.00 11.31 C ATOM 198 O ARG A 12 14.675 -11.764 -10.053 1.00 41.42 O ATOM 199 CB ARG A 12 13.823 -12.781 -6.963 1.00 75.23 C ATOM 200 CG ARG A 12 14.298 -14.041 -7.668 1.00 25.34 C ATOM 201 CD ARG A 12 14.723 -15.110 -6.672 1.00 14.51 C ATOM 202 NE ARG A 12 16.173 -15.276 -6.632 1.00 70.14 N ATOM 203 CZ ARG A 12 16.797 -16.081 -5.780 1.00 63.21 C ATOM 204 NH1 ARG A 12 16.102 -16.790 -4.902 1.00 13.03 N ATOM 205 NH2 ARG A 12 18.120 -16.179 -5.806 1.00 24.11 N ATOM 0 H ARG A 12 11.660 -11.553 -7.138 1.00 72.33 H new ATOM 0 HA ARG A 12 14.391 -10.855 -7.729 1.00 34.01 H new ATOM 0 HB2 ARG A 12 14.552 -12.504 -6.202 1.00 75.23 H new ATOM 0 HB3 ARG A 12 12.888 -12.995 -6.445 1.00 75.23 H new ATOM 0 HG2 ARG A 12 13.499 -14.428 -8.301 1.00 25.34 H new ATOM 0 HG3 ARG A 12 15.135 -13.799 -8.323 1.00 25.34 H new ATOM 0 HD2 ARG A 12 14.361 -14.844 -5.679 1.00 14.51 H new ATOM 0 HD3 ARG A 12 14.257 -16.059 -6.938 1.00 14.51 H new ATOM 0 HE ARG A 12 16.738 -14.745 -7.295 1.00 70.14 H new ATOM 0 HH11 ARG A 12 15.085 -16.718 -4.879 1.00 13.03 H new ATOM 0 HH12 ARG A 12 16.584 -17.407 -4.249 1.00 13.03 H new ATOM 0 HH21 ARG A 12 18.658 -15.636 -6.481 1.00 24.11 H new ATOM 0 HH22 ARG A 12 18.599 -16.798 -5.151 1.00 24.11 H new ATOM 219 N LYS A 13 12.691 -12.793 -9.804 1.00 13.02 N ATOM 220 CA LYS A 13 12.657 -13.300 -11.171 1.00 2.15 C ATOM 221 C LYS A 13 12.007 -12.289 -12.110 1.00 22.20 C ATOM 222 O LYS A 13 12.437 -11.138 -12.193 1.00 51.12 O ATOM 223 CB LYS A 13 11.896 -14.626 -11.226 1.00 22.52 C ATOM 224 CG LYS A 13 12.226 -15.466 -12.448 1.00 30.44 C ATOM 225 CD LYS A 13 13.726 -15.574 -12.662 1.00 25.55 C ATOM 226 CE LYS A 13 14.086 -16.809 -13.473 1.00 62.35 C ATOM 227 NZ LYS A 13 15.413 -17.362 -13.084 1.00 42.23 N ATOM 0 H LYS A 13 11.881 -13.049 -9.240 1.00 13.02 H new ATOM 0 HA LYS A 13 13.684 -13.464 -11.497 1.00 2.15 H new ATOM 0 HB2 LYS A 13 12.121 -15.202 -10.328 1.00 22.52 H new ATOM 0 HB3 LYS A 13 10.825 -14.422 -11.214 1.00 22.52 H new ATOM 0 HG2 LYS A 13 11.802 -16.463 -12.331 1.00 30.44 H new ATOM 0 HG3 LYS A 13 11.763 -15.024 -13.330 1.00 30.44 H new ATOM 0 HD2 LYS A 13 14.086 -14.683 -13.175 1.00 25.55 H new ATOM 0 HD3 LYS A 13 14.231 -15.612 -11.697 1.00 25.55 H new ATOM 0 HE2 LYS A 13 13.320 -17.571 -13.333 1.00 62.35 H new ATOM 0 HE3 LYS A 13 14.094 -16.557 -14.533 1.00 62.35 H new ATOM 0 HZ1 LYS A 13 15.621 -18.203 -13.660 1.00 42.23 H new ATOM 0 HZ2 LYS A 13 16.148 -16.644 -13.242 1.00 42.23 H new ATOM 0 HZ3 LYS A 13 15.398 -17.626 -12.078 1.00 42.23 H new ATOM 241 N LEU A 14 10.969 -12.726 -12.814 1.00 41.05 N ATOM 242 CA LEU A 14 10.258 -11.858 -13.747 1.00 62.53 C ATOM 243 C LEU A 14 8.955 -11.354 -13.136 1.00 52.24 C ATOM 244 O LEU A 14 8.902 -10.259 -12.574 1.00 63.41 O ATOM 245 CB LEU A 14 9.968 -12.606 -15.050 1.00 22.21 C ATOM 246 CG LEU A 14 8.924 -11.972 -15.970 1.00 21.13 C ATOM 247 CD1 LEU A 14 9.561 -11.536 -17.280 1.00 23.21 C ATOM 248 CD2 LEU A 14 7.781 -12.943 -16.227 1.00 53.35 C ATOM 0 H LEU A 14 10.601 -13.676 -12.757 1.00 41.05 H new ATOM 0 HA LEU A 14 10.893 -10.999 -13.962 1.00 62.53 H new ATOM 0 HB2 LEU A 14 10.901 -12.703 -15.605 1.00 22.21 H new ATOM 0 HB3 LEU A 14 9.639 -13.615 -14.801 1.00 22.21 H new ATOM 0 HG LEU A 14 8.520 -11.089 -15.476 1.00 21.13 H new ATOM 0 HD11 LEU A 14 8.803 -11.087 -17.922 1.00 23.21 H new ATOM 0 HD12 LEU A 14 10.344 -10.805 -17.078 1.00 23.21 H new ATOM 0 HD13 LEU A 14 9.993 -12.402 -17.781 1.00 23.21 H new ATOM 0 HD21 LEU A 14 7.047 -12.476 -16.884 1.00 53.35 H new ATOM 0 HD22 LEU A 14 8.169 -13.845 -16.701 1.00 53.35 H new ATOM 0 HD23 LEU A 14 7.307 -13.205 -15.281 1.00 53.35 H new ATOM 260 N THR A 15 7.903 -12.160 -13.248 1.00 45.23 N ATOM 261 CA THR A 15 6.600 -11.796 -12.706 1.00 64.14 C ATOM 262 C THR A 15 6.070 -12.881 -11.776 1.00 13.41 C ATOM 263 O THR A 15 5.883 -12.651 -10.581 1.00 2.54 O ATOM 264 CB THR A 15 5.574 -11.551 -13.828 1.00 51.15 C ATOM 265 OG1 THR A 15 5.775 -10.254 -14.401 1.00 53.03 O ATOM 266 CG2 THR A 15 4.153 -11.661 -13.296 1.00 23.22 C ATOM 0 H THR A 15 7.929 -13.069 -13.709 1.00 45.23 H new ATOM 0 HA THR A 15 6.738 -10.873 -12.142 1.00 64.14 H new ATOM 0 HB THR A 15 5.718 -12.313 -14.594 1.00 51.15 H new ATOM 0 HG1 THR A 15 5.120 -10.107 -15.115 1.00 53.03 H new ATOM 0 HG21 THR A 15 3.446 -11.484 -14.107 1.00 23.22 H new ATOM 0 HG22 THR A 15 3.994 -12.659 -12.887 1.00 23.22 H new ATOM 0 HG23 THR A 15 3.999 -10.919 -12.512 1.00 23.22 H new ATOM 274 N HIS A 16 5.829 -14.064 -12.331 1.00 34.21 N ATOM 275 CA HIS A 16 5.320 -15.186 -11.549 1.00 41.21 C ATOM 276 C HIS A 16 6.112 -16.456 -11.843 1.00 70.33 C ATOM 277 O HIS A 16 5.671 -17.561 -11.526 1.00 63.20 O ATOM 278 CB HIS A 16 3.838 -15.414 -11.849 1.00 3.41 C ATOM 279 CG HIS A 16 3.561 -15.741 -13.284 1.00 31.01 C ATOM 280 ND1 HIS A 16 3.866 -14.888 -14.323 1.00 44.21 N ATOM 281 CD2 HIS A 16 3.004 -16.837 -13.850 1.00 63.22 C ATOM 282 CE1 HIS A 16 3.508 -15.444 -15.466 1.00 61.25 C ATOM 283 NE2 HIS A 16 2.983 -16.628 -15.207 1.00 53.02 N ATOM 0 H HIS A 16 5.978 -14.271 -13.319 1.00 34.21 H new ATOM 0 HA HIS A 16 5.435 -14.943 -10.493 1.00 41.21 H new ATOM 0 HB2 HIS A 16 3.470 -16.226 -11.222 1.00 3.41 H new ATOM 0 HB3 HIS A 16 3.278 -14.520 -11.574 1.00 3.41 H new ATOM 0 HD2 HIS A 16 2.643 -17.713 -13.331 1.00 63.22 H new ATOM 0 HE1 HIS A 16 3.625 -15.005 -16.446 1.00 61.25 H new ATOM 0 HE2 HIS A 16 2.621 -17.281 -15.902 1.00 53.02 H new ATOM 291 N ARG A 17 7.282 -16.291 -12.452 1.00 32.21 N ATOM 292 CA ARG A 17 8.134 -17.425 -12.791 1.00 14.24 C ATOM 293 C ARG A 17 8.255 -18.385 -11.611 1.00 70.20 C ATOM 294 O ARG A 17 7.523 -19.372 -11.522 1.00 41.11 O ATOM 295 CB ARG A 17 9.522 -16.939 -13.212 1.00 31.15 C ATOM 296 CG ARG A 17 9.726 -16.910 -14.717 1.00 41.34 C ATOM 297 CD ARG A 17 8.624 -16.128 -15.414 1.00 15.31 C ATOM 298 NE ARG A 17 7.643 -17.007 -16.044 1.00 33.51 N ATOM 299 CZ ARG A 17 7.853 -17.640 -17.193 1.00 44.51 C ATOM 300 NH1 ARG A 17 9.004 -17.490 -17.834 1.00 63.22 N ATOM 301 NH2 ARG A 17 6.912 -18.423 -17.703 1.00 30.41 N ATOM 0 H ARG A 17 7.662 -15.383 -12.721 1.00 32.21 H new ATOM 0 HA ARG A 17 7.675 -17.957 -13.624 1.00 14.24 H new ATOM 0 HB2 ARG A 17 9.684 -15.938 -12.813 1.00 31.15 H new ATOM 0 HB3 ARG A 17 10.276 -17.587 -12.764 1.00 31.15 H new ATOM 0 HG2 ARG A 17 10.693 -16.461 -14.946 1.00 41.34 H new ATOM 0 HG3 ARG A 17 9.749 -17.930 -15.102 1.00 41.34 H new ATOM 0 HD2 ARG A 17 8.123 -15.485 -14.691 1.00 15.31 H new ATOM 0 HD3 ARG A 17 9.064 -15.476 -16.169 1.00 15.31 H new ATOM 0 HE ARG A 17 6.747 -17.143 -15.576 1.00 33.51 H new ATOM 0 HH11 ARG A 17 9.730 -16.888 -17.445 1.00 63.22 H new ATOM 0 HH12 ARG A 17 9.164 -17.977 -18.716 1.00 63.22 H new ATOM 0 HH21 ARG A 17 6.025 -18.540 -17.213 1.00 30.41 H new ATOM 0 HH22 ARG A 17 7.075 -18.908 -18.585 1.00 30.41 H new ATOM 315 N LEU A 18 9.184 -18.090 -10.708 1.00 74.20 N ATOM 316 CA LEU A 18 9.402 -18.927 -9.533 1.00 73.44 C ATOM 317 C LEU A 18 9.313 -18.103 -8.253 1.00 44.01 C ATOM 318 O LEU A 18 10.159 -18.222 -7.366 1.00 42.43 O ATOM 319 CB LEU A 18 10.766 -19.614 -9.618 1.00 41.13 C ATOM 320 CG LEU A 18 11.986 -18.707 -9.450 1.00 55.11 C ATOM 321 CD1 LEU A 18 13.015 -19.359 -8.540 1.00 73.53 C ATOM 322 CD2 LEU A 18 12.598 -18.381 -10.804 1.00 45.32 C ATOM 0 H LEU A 18 9.798 -17.278 -10.767 1.00 74.20 H new ATOM 0 HA LEU A 18 8.621 -19.687 -9.508 1.00 73.44 H new ATOM 0 HB2 LEU A 18 10.808 -20.390 -8.854 1.00 41.13 H new ATOM 0 HB3 LEU A 18 10.840 -20.113 -10.584 1.00 41.13 H new ATOM 0 HG LEU A 18 11.661 -17.775 -8.987 1.00 55.11 H new ATOM 0 HD11 LEU A 18 13.876 -18.699 -8.432 1.00 73.53 H new ATOM 0 HD12 LEU A 18 12.572 -19.540 -7.561 1.00 73.53 H new ATOM 0 HD13 LEU A 18 13.336 -20.306 -8.974 1.00 73.53 H new ATOM 0 HD21 LEU A 18 13.465 -17.735 -10.665 1.00 45.32 H new ATOM 0 HD22 LEU A 18 12.908 -19.304 -11.295 1.00 45.32 H new ATOM 0 HD23 LEU A 18 11.860 -17.871 -11.423 1.00 45.32 H new ATOM 334 N PHE A 19 8.283 -17.269 -8.163 1.00 11.24 N ATOM 335 CA PHE A 19 8.083 -16.425 -6.990 1.00 31.30 C ATOM 336 C PHE A 19 7.397 -17.203 -5.871 1.00 30.41 C ATOM 337 O PHE A 19 7.152 -16.670 -4.789 1.00 4.42 O ATOM 338 CB PHE A 19 7.250 -15.195 -7.356 1.00 74.43 C ATOM 339 CG PHE A 19 7.922 -14.289 -8.348 1.00 31.42 C ATOM 340 CD1 PHE A 19 7.862 -14.560 -9.705 1.00 71.13 C ATOM 341 CD2 PHE A 19 8.614 -13.167 -7.922 1.00 64.32 C ATOM 342 CE1 PHE A 19 8.479 -13.728 -10.620 1.00 62.35 C ATOM 343 CE2 PHE A 19 9.233 -12.332 -8.833 1.00 3.34 C ATOM 344 CZ PHE A 19 9.167 -12.613 -10.183 1.00 73.13 C ATOM 0 H PHE A 19 7.574 -17.159 -8.888 1.00 11.24 H new ATOM 0 HA PHE A 19 9.061 -16.100 -6.636 1.00 31.30 H new ATOM 0 HB2 PHE A 19 6.294 -15.522 -7.764 1.00 74.43 H new ATOM 0 HB3 PHE A 19 7.033 -14.630 -6.449 1.00 74.43 H new ATOM 0 HD1 PHE A 19 7.327 -15.432 -10.052 1.00 71.13 H new ATOM 0 HD2 PHE A 19 8.670 -12.942 -6.867 1.00 64.32 H new ATOM 0 HE1 PHE A 19 8.423 -13.949 -11.676 1.00 62.35 H new ATOM 0 HE2 PHE A 19 9.768 -11.460 -8.489 1.00 3.34 H new ATOM 0 HZ PHE A 19 9.652 -11.963 -10.896 1.00 73.13 H new ATOM 354 N ARG A 20 7.089 -18.468 -6.140 1.00 51.22 N ATOM 355 CA ARG A 20 6.430 -19.320 -5.158 1.00 14.54 C ATOM 356 C ARG A 20 7.175 -20.641 -4.997 1.00 34.41 C ATOM 357 O ARG A 20 6.595 -21.646 -4.583 1.00 1.54 O ATOM 358 CB ARG A 20 4.981 -19.585 -5.572 1.00 21.24 C ATOM 359 CG ARG A 20 4.847 -20.566 -6.725 1.00 44.33 C ATOM 360 CD ARG A 20 4.022 -19.981 -7.861 1.00 32.04 C ATOM 361 NE ARG A 20 2.643 -19.720 -7.456 1.00 72.25 N ATOM 362 CZ ARG A 20 1.713 -20.665 -7.363 1.00 3.52 C ATOM 363 NH1 ARG A 20 2.014 -21.925 -7.642 1.00 72.25 N ATOM 364 NH2 ARG A 20 0.480 -20.349 -6.988 1.00 42.42 N ATOM 0 H ARG A 20 7.286 -18.925 -7.030 1.00 51.22 H new ATOM 0 HA ARG A 20 6.437 -18.800 -4.200 1.00 14.54 H new ATOM 0 HB2 ARG A 20 4.431 -19.970 -4.713 1.00 21.24 H new ATOM 0 HB3 ARG A 20 4.514 -18.641 -5.853 1.00 21.24 H new ATOM 0 HG2 ARG A 20 5.837 -20.834 -7.093 1.00 44.33 H new ATOM 0 HG3 ARG A 20 4.380 -21.485 -6.370 1.00 44.33 H new ATOM 0 HD2 ARG A 20 4.481 -19.054 -8.203 1.00 32.04 H new ATOM 0 HD3 ARG A 20 4.028 -20.670 -8.706 1.00 32.04 H new ATOM 0 HE ARG A 20 2.379 -18.760 -7.232 1.00 72.25 H new ATOM 0 HH11 ARG A 20 2.961 -22.172 -7.929 1.00 72.25 H new ATOM 0 HH12 ARG A 20 1.298 -22.648 -7.570 1.00 72.25 H new ATOM 0 HH21 ARG A 20 0.245 -19.380 -6.771 1.00 42.42 H new ATOM 0 HH22 ARG A 20 -0.233 -21.075 -6.917 1.00 42.42 H new ATOM 378 N ARG A 21 8.462 -20.633 -5.328 1.00 73.41 N ATOM 379 CA ARG A 21 9.285 -21.832 -5.222 1.00 43.32 C ATOM 380 C ARG A 21 10.312 -21.688 -4.103 1.00 23.41 C ATOM 381 O ARG A 21 10.451 -22.572 -3.258 1.00 3.30 O ATOM 382 CB ARG A 21 9.996 -22.107 -6.549 1.00 11.22 C ATOM 383 CG ARG A 21 9.054 -22.185 -7.739 1.00 62.43 C ATOM 384 CD ARG A 21 8.036 -23.302 -7.571 1.00 61.45 C ATOM 385 NE ARG A 21 7.733 -23.962 -8.839 1.00 11.51 N ATOM 386 CZ ARG A 21 7.015 -23.401 -9.805 1.00 54.15 C ATOM 387 NH1 ARG A 21 6.529 -22.177 -9.650 1.00 73.11 N ATOM 388 NH2 ARG A 21 6.781 -24.065 -10.931 1.00 4.54 N ATOM 0 H ARG A 21 8.957 -19.810 -5.672 1.00 73.41 H new ATOM 0 HA ARG A 21 8.631 -22.672 -4.987 1.00 43.32 H new ATOM 0 HB2 ARG A 21 10.730 -21.321 -6.728 1.00 11.22 H new ATOM 0 HB3 ARG A 21 10.546 -23.045 -6.469 1.00 11.22 H new ATOM 0 HG2 ARG A 21 8.536 -21.233 -7.857 1.00 62.43 H new ATOM 0 HG3 ARG A 21 9.630 -22.350 -8.650 1.00 62.43 H new ATOM 0 HD2 ARG A 21 8.418 -24.037 -6.862 1.00 61.45 H new ATOM 0 HD3 ARG A 21 7.118 -22.895 -7.146 1.00 61.45 H new ATOM 0 HE ARG A 21 8.092 -24.905 -8.990 1.00 11.51 H new ATOM 0 HH11 ARG A 21 6.706 -21.663 -8.787 1.00 73.11 H new ATOM 0 HH12 ARG A 21 5.978 -21.749 -10.394 1.00 73.11 H new ATOM 0 HH21 ARG A 21 7.153 -25.007 -11.054 1.00 4.54 H new ATOM 0 HH22 ARG A 21 6.229 -23.633 -11.672 1.00 4.54 H new ATOM 402 N ASN A 22 11.030 -20.570 -4.105 1.00 14.54 N ATOM 403 CA ASN A 22 12.045 -20.311 -3.090 1.00 51.11 C ATOM 404 C ASN A 22 11.529 -19.329 -2.043 1.00 3.25 C ATOM 405 O ASN A 22 11.918 -19.389 -0.876 1.00 14.53 O ATOM 406 CB ASN A 22 13.316 -19.760 -3.740 1.00 21.44 C ATOM 407 CG ASN A 22 14.235 -20.860 -4.235 1.00 22.32 C ATOM 408 OD1 ASN A 22 14.273 -21.163 -5.428 1.00 3.53 O ATOM 409 ND2 ASN A 22 14.982 -21.465 -3.318 1.00 34.11 N ATOM 0 H ASN A 22 10.928 -19.829 -4.798 1.00 14.54 H new ATOM 0 HA ASN A 22 12.277 -21.254 -2.595 1.00 51.11 H new ATOM 0 HB2 ASN A 22 13.043 -19.115 -4.575 1.00 21.44 H new ATOM 0 HB3 ASN A 22 13.850 -19.141 -3.020 1.00 21.44 H new ATOM 0 HD21 ASN A 22 15.619 -22.213 -3.592 1.00 34.11 H new ATOM 0 HD22 ASN A 22 14.918 -21.182 -2.340 1.00 34.11 H new ATOM 416 N PHE A 23 10.652 -18.426 -2.467 1.00 51.33 N ATOM 417 CA PHE A 23 10.083 -17.430 -1.567 1.00 32.14 C ATOM 418 C PHE A 23 8.563 -17.553 -1.511 1.00 52.40 C ATOM 419 O PHE A 23 7.885 -17.477 -2.535 1.00 21.40 O ATOM 420 CB PHE A 23 10.476 -16.021 -2.016 1.00 20.24 C ATOM 421 CG PHE A 23 10.918 -15.950 -3.449 1.00 73.45 C ATOM 422 CD1 PHE A 23 10.293 -15.091 -4.339 1.00 71.51 C ATOM 423 CD2 PHE A 23 11.958 -16.743 -3.908 1.00 35.43 C ATOM 424 CE1 PHE A 23 10.697 -15.024 -5.659 1.00 41.42 C ATOM 425 CE2 PHE A 23 12.366 -16.680 -5.226 1.00 43.54 C ATOM 426 CZ PHE A 23 11.735 -15.820 -6.103 1.00 54.45 C ATOM 0 H PHE A 23 10.319 -18.363 -3.429 1.00 51.33 H new ATOM 0 HA PHE A 23 10.482 -17.609 -0.569 1.00 32.14 H new ATOM 0 HB2 PHE A 23 9.627 -15.353 -1.873 1.00 20.24 H new ATOM 0 HB3 PHE A 23 11.281 -15.656 -1.378 1.00 20.24 H new ATOM 0 HD1 PHE A 23 9.481 -14.467 -3.997 1.00 71.51 H new ATOM 0 HD2 PHE A 23 12.455 -17.418 -3.227 1.00 35.43 H new ATOM 0 HE1 PHE A 23 10.202 -14.350 -6.342 1.00 41.42 H new ATOM 0 HE2 PHE A 23 13.178 -17.303 -5.571 1.00 43.54 H new ATOM 0 HZ PHE A 23 12.052 -15.770 -7.134 1.00 54.45 H new ATOM 436 N GLY A 24 8.034 -17.743 -0.306 1.00 11.41 N ATOM 437 CA GLY A 24 6.598 -17.873 -0.138 1.00 64.51 C ATOM 438 C GLY A 24 5.829 -16.787 -0.862 1.00 74.14 C ATOM 439 O GLY A 24 5.529 -15.740 -0.288 1.00 30.34 O ATOM 0 H GLY A 24 8.574 -17.809 0.557 1.00 11.41 H new ATOM 0 HA2 GLY A 24 6.279 -18.848 -0.507 1.00 64.51 H new ATOM 0 HA3 GLY A 24 6.355 -17.839 0.924 1.00 64.51 H new ATOM 443 N TYR A 25 5.509 -17.034 -2.128 1.00 32.32 N ATOM 444 CA TYR A 25 4.773 -16.067 -2.933 1.00 72.11 C ATOM 445 C TYR A 25 4.125 -15.004 -2.051 1.00 33.41 C ATOM 446 O TYR A 25 2.967 -15.132 -1.652 1.00 32.54 O ATOM 447 CB TYR A 25 3.704 -16.775 -3.767 1.00 54.22 C ATOM 448 CG TYR A 25 3.197 -15.950 -4.929 1.00 2.34 C ATOM 449 CD1 TYR A 25 2.130 -15.074 -4.771 1.00 34.41 C ATOM 450 CD2 TYR A 25 3.785 -16.046 -6.184 1.00 3.04 C ATOM 451 CE1 TYR A 25 1.663 -14.319 -5.829 1.00 51.02 C ATOM 452 CE2 TYR A 25 3.326 -15.293 -7.247 1.00 62.42 C ATOM 453 CZ TYR A 25 2.265 -14.432 -7.065 1.00 52.41 C ATOM 454 OH TYR A 25 1.804 -13.681 -8.122 1.00 74.35 O ATOM 0 H TYR A 25 5.748 -17.896 -2.618 1.00 32.32 H new ATOM 0 HA TYR A 25 5.480 -15.576 -3.602 1.00 72.11 H new ATOM 0 HB2 TYR A 25 4.113 -17.711 -4.148 1.00 54.22 H new ATOM 0 HB3 TYR A 25 2.864 -17.033 -3.122 1.00 54.22 H new ATOM 0 HD1 TYR A 25 1.658 -14.982 -3.804 1.00 34.41 H new ATOM 0 HD2 TYR A 25 4.615 -16.721 -6.331 1.00 3.04 H new ATOM 0 HE1 TYR A 25 0.831 -13.644 -5.689 1.00 51.02 H new ATOM 0 HE2 TYR A 25 3.796 -15.378 -8.216 1.00 62.42 H new ATOM 0 HH TYR A 25 2.337 -13.878 -8.920 1.00 74.35 H new ATOM 464 N THR A 26 4.881 -13.953 -1.750 1.00 54.21 N ATOM 465 CA THR A 26 4.382 -12.867 -0.915 1.00 63.22 C ATOM 466 C THR A 26 3.663 -11.816 -1.752 1.00 41.52 C ATOM 467 O THR A 26 2.991 -10.933 -1.216 1.00 25.11 O ATOM 468 CB THR A 26 5.524 -12.191 -0.132 1.00 74.23 C ATOM 469 OG1 THR A 26 4.992 -11.473 0.987 1.00 51.04 O ATOM 470 CG2 THR A 26 6.305 -11.241 -1.027 1.00 14.51 C ATOM 0 H THR A 26 5.841 -13.831 -2.072 1.00 54.21 H new ATOM 0 HA THR A 26 3.679 -13.308 -0.209 1.00 63.22 H new ATOM 0 HB THR A 26 6.201 -12.968 0.224 1.00 74.23 H new ATOM 0 HG1 THR A 26 4.169 -11.014 0.720 1.00 51.04 H new ATOM 0 HG21 THR A 26 7.106 -10.776 -0.452 1.00 14.51 H new ATOM 0 HG22 THR A 26 6.733 -11.796 -1.862 1.00 14.51 H new ATOM 0 HG23 THR A 26 5.637 -10.469 -1.409 1.00 14.51 H new ATOM 478 N LEU A 27 3.807 -11.915 -3.069 1.00 51.41 N ATOM 479 CA LEU A 27 3.170 -10.971 -3.981 1.00 74.45 C ATOM 480 C LEU A 27 1.658 -10.953 -3.778 1.00 21.34 C ATOM 481 O LEU A 27 0.981 -10.003 -4.168 1.00 55.52 O ATOM 482 CB LEU A 27 3.496 -11.334 -5.431 1.00 71.32 C ATOM 483 CG LEU A 27 4.821 -12.062 -5.659 1.00 61.30 C ATOM 484 CD1 LEU A 27 5.086 -12.236 -7.146 1.00 41.35 C ATOM 485 CD2 LEU A 27 5.965 -11.308 -4.996 1.00 34.40 C ATOM 0 H LEU A 27 4.359 -12.639 -3.529 1.00 51.41 H new ATOM 0 HA LEU A 27 3.559 -9.976 -3.765 1.00 74.45 H new ATOM 0 HB2 LEU A 27 2.690 -11.958 -5.818 1.00 71.32 H new ATOM 0 HB3 LEU A 27 3.502 -10.418 -6.021 1.00 71.32 H new ATOM 0 HG LEU A 27 4.753 -13.051 -5.205 1.00 61.30 H new ATOM 0 HD11 LEU A 27 6.033 -12.756 -7.288 1.00 41.35 H new ATOM 0 HD12 LEU A 27 4.281 -12.819 -7.593 1.00 41.35 H new ATOM 0 HD13 LEU A 27 5.134 -11.258 -7.624 1.00 41.35 H new ATOM 0 HD21 LEU A 27 6.900 -11.841 -5.169 1.00 34.40 H new ATOM 0 HD22 LEU A 27 6.034 -10.306 -5.420 1.00 34.40 H new ATOM 0 HD23 LEU A 27 5.781 -11.236 -3.924 1.00 34.40 H new ATOM 497 N ARG A 28 1.137 -12.009 -3.162 1.00 35.22 N ATOM 498 CA ARG A 28 -0.295 -12.114 -2.905 1.00 3.01 C ATOM 499 C ARG A 28 -0.757 -11.020 -1.947 1.00 3.11 C ATOM 500 O ARG A 28 -0.330 -10.971 -0.793 1.00 74.10 O ATOM 501 CB ARG A 28 -0.631 -13.489 -2.326 1.00 32.34 C ATOM 502 CG ARG A 28 -1.301 -14.422 -3.321 1.00 63.43 C ATOM 503 CD ARG A 28 -0.872 -15.866 -3.108 1.00 0.44 C ATOM 504 NE ARG A 28 -2.015 -16.773 -3.048 1.00 62.04 N ATOM 505 CZ ARG A 28 -1.902 -18.088 -2.899 1.00 20.14 C ATOM 506 NH1 ARG A 28 -0.704 -18.646 -2.793 1.00 20.32 N ATOM 507 NH2 ARG A 28 -2.989 -18.848 -2.854 1.00 11.42 N ATOM 0 H ARG A 28 1.684 -12.804 -2.832 1.00 35.22 H new ATOM 0 HA ARG A 28 -0.819 -11.988 -3.852 1.00 3.01 H new ATOM 0 HB2 ARG A 28 0.285 -13.955 -1.964 1.00 32.34 H new ATOM 0 HB3 ARG A 28 -1.285 -13.361 -1.464 1.00 32.34 H new ATOM 0 HG2 ARG A 28 -2.384 -14.345 -3.222 1.00 63.43 H new ATOM 0 HG3 ARG A 28 -1.051 -14.113 -4.336 1.00 63.43 H new ATOM 0 HD2 ARG A 28 -0.210 -16.171 -3.918 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -0.300 -15.942 -2.183 1.00 0.44 H new ATOM 0 HE ARG A 28 -2.951 -16.375 -3.125 1.00 62.04 H new ATOM 0 HH11 ARG A 28 0.134 -18.065 -2.826 1.00 20.32 H new ATOM 0 HH12 ARG A 28 -0.620 -19.656 -2.679 1.00 20.32 H new ATOM 0 HH21 ARG A 28 -3.913 -18.422 -2.934 1.00 11.42 H new ATOM 0 HH22 ARG A 28 -2.901 -19.858 -2.740 1.00 11.42 H new