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+ -165:sc= -0.125 (180deg=-0.704) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 32:sc= -1.43 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= -1.68 K(o=-1.7,f=-5.2!) 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= -0.174 K(o=-0.17,f=-1.7) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -32:sc= 0.0753 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.531 0.049 1.350 1.00 75.32 N ATOM 2 CA LYS A 1 2.955 -0.535 0.144 1.00 31.11 C ATOM 3 C LYS A 1 3.748 -1.760 -0.299 1.00 71.42 C ATOM 4 O LYS A 1 4.935 -1.664 -0.610 1.00 24.23 O ATOM 5 CB LYS A 1 2.922 0.500 -0.983 1.00 24.40 C ATOM 6 CG LYS A 1 2.314 1.829 -0.571 1.00 21.02 C ATOM 7 CD LYS A 1 0.830 1.695 -0.273 1.00 22.22 C ATOM 8 CE LYS A 1 -0.009 2.510 -1.245 1.00 34.33 C ATOM 9 NZ LYS A 1 -0.388 1.719 -2.449 1.00 10.15 N ATOM 0 H1 LYS A 1 2.850 0.709 1.775 1.00 75.32 H new ATOM 0 H2 LYS A 1 3.752 -0.706 2.030 1.00 75.32 H new ATOM 0 H3 LYS A 1 4.403 0.561 1.106 1.00 75.32 H new ATOM 0 HA LYS A 1 1.936 -0.847 0.372 1.00 31.11 H new ATOM 0 HB2 LYS A 1 3.938 0.670 -1.339 1.00 24.40 H new ATOM 0 HB3 LYS A 1 2.355 0.095 -1.821 1.00 24.40 H new ATOM 0 HG2 LYS A 1 2.830 2.208 0.311 1.00 21.02 H new ATOM 0 HG3 LYS A 1 2.462 2.560 -1.366 1.00 21.02 H new ATOM 0 HD2 LYS A 1 0.539 0.646 -0.331 1.00 22.22 H new ATOM 0 HD3 LYS A 1 0.631 2.025 0.747 1.00 22.22 H new ATOM 0 HE2 LYS A 1 -0.910 2.860 -0.742 1.00 34.33 H new ATOM 0 HE3 LYS A 1 0.548 3.395 -1.552 1.00 34.33 H new ATOM 0 HZ1 LYS A 1 -0.959 2.310 -3.087 1.00 10.15 H new ATOM 0 HZ2 LYS A 1 0.472 1.406 -2.944 1.00 10.15 H new ATOM 0 HZ3 LYS A 1 -0.942 0.888 -2.158 1.00 10.15 H new ATOM 23 N TYR A 2 3.084 -2.911 -0.328 1.00 11.54 N ATOM 24 CA TYR A 2 3.727 -4.155 -0.732 1.00 44.22 C ATOM 25 C TYR A 2 3.000 -4.784 -1.917 1.00 4.03 C ATOM 26 O TYR A 2 3.474 -5.756 -2.504 1.00 3.11 O ATOM 27 CB TYR A 2 3.765 -5.138 0.439 1.00 74.44 C ATOM 28 CG TYR A 2 4.795 -6.233 0.277 1.00 33.31 C ATOM 29 CD1 TYR A 2 6.034 -6.145 0.899 1.00 42.10 C ATOM 30 CD2 TYR A 2 4.529 -7.356 -0.498 1.00 3.52 C ATOM 31 CE1 TYR A 2 6.979 -7.142 0.754 1.00 70.42 C ATOM 32 CE2 TYR A 2 5.467 -8.358 -0.647 1.00 63.53 C ATOM 33 CZ TYR A 2 6.691 -8.247 -0.020 1.00 34.32 C ATOM 34 OH TYR A 2 7.628 -9.244 -0.167 1.00 42.45 O ATOM 0 H TYR A 2 2.100 -3.007 -0.076 1.00 11.54 H new ATOM 0 HA TYR A 2 4.748 -3.925 -1.037 1.00 44.22 H new ATOM 0 HB2 TYR A 2 3.973 -4.588 1.357 1.00 74.44 H new ATOM 0 HB3 TYR A 2 2.780 -5.591 0.554 1.00 74.44 H new ATOM 0 HD1 TYR A 2 6.262 -5.282 1.507 1.00 42.10 H new ATOM 0 HD2 TYR A 2 3.573 -7.446 -0.992 1.00 3.52 H new ATOM 0 HE1 TYR A 2 7.938 -7.057 1.244 1.00 70.42 H new ATOM 0 HE2 TYR A 2 5.244 -9.225 -1.252 1.00 63.53 H new ATOM 0 HH TYR A 2 8.165 -9.311 0.650 1.00 42.45 H new ATOM 44 N GLU A 3 1.847 -4.221 -2.262 1.00 13.33 N ATOM 45 CA GLU A 3 1.054 -4.726 -3.376 1.00 34.30 C ATOM 46 C GLU A 3 1.933 -4.989 -4.595 1.00 3.11 C ATOM 47 O GLU A 3 2.444 -6.094 -4.778 1.00 23.30 O ATOM 48 CB GLU A 3 -0.052 -3.732 -3.736 1.00 74.12 C ATOM 49 CG GLU A 3 -1.205 -3.719 -2.746 1.00 71.14 C ATOM 50 CD GLU A 3 -2.155 -4.885 -2.941 1.00 63.14 C ATOM 51 OE1 GLU A 3 -3.359 -4.723 -2.655 1.00 14.42 O ATOM 52 OE2 GLU A 3 -1.694 -5.959 -3.380 1.00 22.50 O ATOM 0 H GLU A 3 1.441 -3.415 -1.786 1.00 13.33 H new ATOM 0 HA GLU A 3 0.600 -5.668 -3.067 1.00 34.30 H new ATOM 0 HB2 GLU A 3 0.376 -2.731 -3.796 1.00 74.12 H new ATOM 0 HB3 GLU A 3 -0.437 -3.973 -4.727 1.00 74.12 H new ATOM 0 HG2 GLU A 3 -0.808 -3.745 -1.731 1.00 71.14 H new ATOM 0 HG3 GLU A 3 -1.757 -2.785 -2.849 1.00 71.14 H new ATOM 59 N ILE A 4 2.104 -3.966 -5.425 1.00 45.31 N ATOM 60 CA ILE A 4 2.922 -4.085 -6.626 1.00 21.42 C ATOM 61 C ILE A 4 3.807 -2.857 -6.813 1.00 74.42 C ATOM 62 O ILE A 4 4.955 -2.965 -7.246 1.00 14.20 O ATOM 63 CB ILE A 4 2.052 -4.274 -7.883 1.00 24.23 C ATOM 64 CG1 ILE A 4 2.934 -4.546 -9.103 1.00 51.35 C ATOM 65 CG2 ILE A 4 1.182 -3.048 -8.113 1.00 73.14 C ATOM 66 CD1 ILE A 4 2.232 -4.306 -10.421 1.00 55.55 C ATOM 0 H ILE A 4 1.687 -3.045 -5.288 1.00 45.31 H new ATOM 0 HA ILE A 4 3.551 -4.965 -6.494 1.00 21.42 H new ATOM 0 HB ILE A 4 1.400 -5.134 -7.731 1.00 24.23 H new ATOM 0 HG12 ILE A 4 3.818 -3.911 -9.051 1.00 51.35 H new ATOM 0 HG13 ILE A 4 3.280 -5.579 -9.068 1.00 51.35 H new ATOM 0 HG21 ILE A 4 0.573 -3.196 -9.005 1.00 73.14 H new ATOM 0 HG22 ILE A 4 0.532 -2.896 -7.251 1.00 73.14 H new ATOM 0 HG23 ILE A 4 1.816 -2.172 -8.248 1.00 73.14 H new ATOM 0 HD11 ILE A 4 2.917 -4.518 -11.242 1.00 55.55 H new ATOM 0 HD12 ILE A 4 1.363 -4.960 -10.495 1.00 55.55 H new ATOM 0 HD13 ILE A 4 1.909 -3.266 -10.477 1.00 55.55 H new ATOM 78 N THR A 5 3.265 -1.689 -6.483 1.00 5.14 N ATOM 79 CA THR A 5 4.005 -0.440 -6.613 1.00 51.14 C ATOM 80 C THR A 5 5.425 -0.583 -6.077 1.00 15.54 C ATOM 81 O THR A 5 6.350 0.074 -6.555 1.00 51.41 O ATOM 82 CB THR A 5 3.300 0.711 -5.870 1.00 24.40 C ATOM 83 OG1 THR A 5 3.809 1.970 -6.323 1.00 12.44 O ATOM 84 CG2 THR A 5 3.501 0.587 -4.367 1.00 45.22 C ATOM 0 H THR A 5 2.316 -1.582 -6.124 1.00 5.14 H new ATOM 0 HA THR A 5 4.044 -0.205 -7.677 1.00 51.14 H new ATOM 0 HB THR A 5 2.233 0.654 -6.084 1.00 24.40 H new ATOM 0 HG1 THR A 5 3.355 2.697 -5.847 1.00 12.44 H new ATOM 0 HG21 THR A 5 2.995 1.410 -3.863 1.00 45.22 H new ATOM 0 HG22 THR A 5 3.086 -0.360 -4.021 1.00 45.22 H new ATOM 0 HG23 THR A 5 4.566 0.622 -4.138 1.00 45.22 H new ATOM 92 N THR A 6 5.591 -1.446 -5.079 1.00 44.15 N ATOM 93 CA THR A 6 6.899 -1.675 -4.477 1.00 53.52 C ATOM 94 C THR A 6 7.318 -3.134 -4.611 1.00 31.02 C ATOM 95 O THR A 6 8.507 -3.452 -4.588 1.00 22.31 O ATOM 96 CB THR A 6 6.907 -1.284 -2.987 1.00 73.31 C ATOM 97 OG1 THR A 6 7.318 0.079 -2.840 1.00 51.40 O ATOM 98 CG2 THR A 6 7.840 -2.189 -2.196 1.00 15.31 C ATOM 0 H THR A 6 4.836 -1.998 -4.671 1.00 44.15 H new ATOM 0 HA THR A 6 7.609 -1.046 -5.014 1.00 53.52 H new ATOM 0 HB THR A 6 5.896 -1.401 -2.598 1.00 73.31 H new ATOM 0 HG1 THR A 6 7.319 0.320 -1.890 1.00 51.40 H new ATOM 0 HG21 THR A 6 7.830 -1.894 -1.147 1.00 15.31 H new ATOM 0 HG22 THR A 6 7.507 -3.223 -2.286 1.00 15.31 H new ATOM 0 HG23 THR A 6 8.853 -2.099 -2.588 1.00 15.31 H new ATOM 106 N ILE A 7 6.335 -4.017 -4.751 1.00 13.31 N ATOM 107 CA ILE A 7 6.603 -5.443 -4.890 1.00 40.41 C ATOM 108 C ILE A 7 7.640 -5.703 -5.977 1.00 63.21 C ATOM 109 O ILE A 7 8.562 -6.498 -5.793 1.00 24.43 O ATOM 110 CB ILE A 7 5.320 -6.227 -5.222 1.00 31.10 C ATOM 111 CG1 ILE A 7 5.247 -7.506 -4.385 1.00 0.22 C ATOM 112 CG2 ILE A 7 5.269 -6.556 -6.707 1.00 1.25 C ATOM 113 CD1 ILE A 7 6.557 -8.260 -4.318 1.00 54.04 C ATOM 0 H ILE A 7 5.346 -3.770 -4.771 1.00 13.31 H new ATOM 0 HA ILE A 7 6.991 -5.787 -3.931 1.00 40.41 H new ATOM 0 HB ILE A 7 4.459 -5.605 -4.978 1.00 31.10 H new ATOM 0 HG12 ILE A 7 4.932 -7.251 -3.373 1.00 0.22 H new ATOM 0 HG13 ILE A 7 4.481 -8.160 -4.802 1.00 0.22 H new ATOM 0 HG21 ILE A 7 4.356 -7.110 -6.926 1.00 1.25 H new ATOM 0 HG22 ILE A 7 5.280 -5.632 -7.285 1.00 1.25 H new ATOM 0 HG23 ILE A 7 6.134 -7.162 -6.975 1.00 1.25 H new ATOM 0 HD11 ILE A 7 6.431 -9.155 -3.709 1.00 54.04 H new ATOM 0 HD12 ILE A 7 6.864 -8.546 -5.324 1.00 54.04 H new ATOM 0 HD13 ILE A 7 7.321 -7.623 -3.873 1.00 54.04 H new ATOM 125 N HIS A 8 7.484 -5.027 -7.111 1.00 4.33 N ATOM 126 CA HIS A 8 8.409 -5.183 -8.228 1.00 3.03 C ATOM 127 C HIS A 8 9.853 -5.011 -7.766 1.00 2.14 C ATOM 128 O HIS A 8 10.775 -5.571 -8.357 1.00 40.23 O ATOM 129 CB HIS A 8 8.089 -4.170 -9.328 1.00 25.43 C ATOM 130 CG HIS A 8 8.459 -2.763 -8.972 1.00 75.10 C ATOM 131 ND1 HIS A 8 8.367 -2.262 -7.691 1.00 13.13 N ATOM 132 CD2 HIS A 8 8.924 -1.749 -9.739 1.00 20.35 C ATOM 133 CE1 HIS A 8 8.758 -1.000 -7.685 1.00 20.12 C ATOM 134 NE2 HIS A 8 9.102 -0.665 -8.915 1.00 50.22 N ATOM 0 H HIS A 8 6.726 -4.366 -7.281 1.00 4.33 H new ATOM 0 HA HIS A 8 8.291 -6.191 -8.627 1.00 3.03 H new ATOM 0 HB2 HIS A 8 8.615 -4.456 -10.239 1.00 25.43 H new ATOM 0 HB3 HIS A 8 7.023 -4.212 -9.550 1.00 25.43 H new ATOM 0 HD2 HIS A 8 9.119 -1.786 -10.801 1.00 20.35 H new ATOM 0 HE1 HIS A 8 8.791 -0.353 -6.821 1.00 20.12 H new ATOM 0 HE2 HIS A 8 9.444 0.251 -9.206 1.00 50.22 H new ATOM 142 N ASN A 9 10.041 -4.232 -6.705 1.00 63.12 N ATOM 143 CA ASN A 9 11.373 -3.985 -6.165 1.00 22.22 C ATOM 144 C ASN A 9 11.908 -5.223 -5.451 1.00 5.32 C ATOM 145 O ASN A 9 13.113 -5.481 -5.451 1.00 71.15 O ATOM 146 CB ASN A 9 11.343 -2.799 -5.199 1.00 53.23 C ATOM 147 CG ASN A 9 12.442 -1.793 -5.484 1.00 32.42 C ATOM 148 OD1 ASN A 9 12.176 -0.673 -5.919 1.00 11.34 O ATOM 149 ND2 ASN A 9 13.685 -2.191 -5.239 1.00 50.01 N ATOM 0 H ASN A 9 9.288 -3.761 -6.203 1.00 63.12 H new ATOM 0 HA ASN A 9 12.037 -3.751 -6.997 1.00 22.22 H new ATOM 0 HB2 ASN A 9 10.374 -2.304 -5.266 1.00 53.23 H new ATOM 0 HB3 ASN A 9 11.444 -3.164 -4.177 1.00 53.23 H new ATOM 0 HD21 ASN A 9 14.466 -1.558 -5.411 1.00 50.01 H new ATOM 0 HD22 ASN A 9 13.858 -3.129 -4.878 1.00 50.01 H new ATOM 156 N LEU A 10 11.006 -5.985 -4.843 1.00 1.20 N ATOM 157 CA LEU A 10 11.387 -7.196 -4.125 1.00 74.52 C ATOM 158 C LEU A 10 11.273 -8.422 -5.026 1.00 53.35 C ATOM 159 O LEU A 10 11.915 -9.444 -4.786 1.00 30.21 O ATOM 160 CB LEU A 10 10.507 -7.377 -2.887 1.00 10.33 C ATOM 161 CG LEU A 10 10.376 -8.806 -2.359 1.00 14.31 C ATOM 162 CD1 LEU A 10 10.393 -8.817 -0.838 1.00 54.23 C ATOM 163 CD2 LEU A 10 9.103 -9.454 -2.885 1.00 11.44 C ATOM 0 H LEU A 10 10.006 -5.786 -4.833 1.00 1.20 H new ATOM 0 HA LEU A 10 12.426 -7.092 -3.813 1.00 74.52 H new ATOM 0 HB2 LEU A 10 10.905 -6.751 -2.088 1.00 10.33 H new ATOM 0 HB3 LEU A 10 9.509 -7.003 -3.117 1.00 10.33 H new ATOM 0 HG LEU A 10 11.228 -9.384 -2.715 1.00 14.31 H new ATOM 0 HD11 LEU A 10 10.299 -9.842 -0.480 1.00 54.23 H new ATOM 0 HD12 LEU A 10 11.332 -8.393 -0.482 1.00 54.23 H new ATOM 0 HD13 LEU A 10 9.561 -8.223 -0.461 1.00 54.23 H new ATOM 0 HD21 LEU A 10 9.026 -10.471 -2.499 1.00 11.44 H new ATOM 0 HD22 LEU A 10 8.239 -8.876 -2.559 1.00 11.44 H new ATOM 0 HD23 LEU A 10 9.132 -9.481 -3.974 1.00 11.44 H new ATOM 175 N PHE A 11 10.453 -8.311 -6.066 1.00 52.24 N ATOM 176 CA PHE A 11 10.256 -9.409 -7.005 1.00 74.21 C ATOM 177 C PHE A 11 11.580 -10.097 -7.323 1.00 50.04 C ATOM 178 O PHE A 11 12.491 -9.485 -7.882 1.00 74.43 O ATOM 179 CB PHE A 11 9.611 -8.896 -8.295 1.00 24.52 C ATOM 180 CG PHE A 11 8.111 -8.970 -8.286 1.00 2.44 C ATOM 181 CD1 PHE A 11 7.438 -9.517 -7.206 1.00 14.24 C ATOM 182 CD2 PHE A 11 7.375 -8.492 -9.357 1.00 54.55 C ATOM 183 CE1 PHE A 11 6.057 -9.585 -7.194 1.00 21.32 C ATOM 184 CE2 PHE A 11 5.994 -8.557 -9.351 1.00 41.11 C ATOM 185 CZ PHE A 11 5.335 -9.106 -8.269 1.00 14.54 C ATOM 0 H PHE A 11 9.914 -7.472 -6.280 1.00 52.24 H new ATOM 0 HA PHE A 11 9.591 -10.137 -6.540 1.00 74.21 H new ATOM 0 HB2 PHE A 11 9.915 -7.862 -8.457 1.00 24.52 H new ATOM 0 HB3 PHE A 11 9.990 -9.475 -9.137 1.00 24.52 H new ATOM 0 HD1 PHE A 11 7.998 -9.895 -6.364 1.00 14.24 H new ATOM 0 HD2 PHE A 11 7.886 -8.063 -10.207 1.00 54.55 H new ATOM 0 HE1 PHE A 11 5.544 -10.012 -6.345 1.00 21.32 H new ATOM 0 HE2 PHE A 11 5.431 -8.179 -10.192 1.00 41.11 H new ATOM 0 HZ PHE A 11 4.256 -9.161 -8.264 1.00 14.54 H new ATOM 195 N ARG A 12 11.679 -11.372 -6.963 1.00 22.23 N ATOM 196 CA ARG A 12 12.892 -12.143 -7.208 1.00 30.43 C ATOM 197 C ARG A 12 13.172 -12.256 -8.703 1.00 51.24 C ATOM 198 O ARG A 12 14.145 -11.695 -9.208 1.00 62.41 O ATOM 199 CB ARG A 12 12.767 -13.540 -6.595 1.00 54.51 C ATOM 200 CG ARG A 12 13.604 -14.592 -7.302 1.00 62.43 C ATOM 201 CD ARG A 12 15.066 -14.180 -7.383 1.00 14.20 C ATOM 202 NE ARG A 12 15.951 -15.188 -6.806 1.00 45.44 N ATOM 203 CZ ARG A 12 17.218 -14.954 -6.483 1.00 45.10 C ATOM 204 NH1 ARG A 12 17.745 -13.753 -6.678 1.00 42.13 N ATOM 205 NH2 ARG A 12 17.961 -15.922 -5.963 1.00 22.54 N ATOM 0 H ARG A 12 10.934 -11.893 -6.501 1.00 22.23 H new ATOM 0 HA ARG A 12 13.725 -11.620 -6.738 1.00 30.43 H new ATOM 0 HB2 ARG A 12 13.064 -13.496 -5.547 1.00 54.51 H new ATOM 0 HB3 ARG A 12 11.721 -13.845 -6.617 1.00 54.51 H new ATOM 0 HG2 ARG A 12 13.521 -15.541 -6.772 1.00 62.43 H new ATOM 0 HG3 ARG A 12 13.214 -14.753 -8.307 1.00 62.43 H new ATOM 0 HD2 ARG A 12 15.338 -14.012 -8.425 1.00 14.20 H new ATOM 0 HD3 ARG A 12 15.205 -13.233 -6.861 1.00 14.20 H new ATOM 0 HE ARG A 12 15.576 -16.122 -6.642 1.00 45.44 H new ATOM 0 HH11 ARG A 12 17.177 -13.006 -7.077 1.00 42.13 H new ATOM 0 HH12 ARG A 12 18.718 -13.577 -6.429 1.00 42.13 H new ATOM 0 HH21 ARG A 12 17.560 -16.847 -5.811 1.00 22.54 H new ATOM 0 HH22 ARG A 12 18.934 -15.741 -5.715 1.00 22.54 H new ATOM 219 N LYS A 13 12.312 -12.984 -9.408 1.00 25.32 N ATOM 220 CA LYS A 13 12.465 -13.171 -10.846 1.00 3.32 C ATOM 221 C LYS A 13 11.790 -12.040 -11.616 1.00 20.42 C ATOM 222 O LYS A 13 12.357 -10.958 -11.775 1.00 20.51 O ATOM 223 CB LYS A 13 11.874 -14.517 -11.272 1.00 45.50 C ATOM 224 CG LYS A 13 11.943 -14.764 -12.769 1.00 70.10 C ATOM 225 CD LYS A 13 13.165 -14.106 -13.388 1.00 31.13 C ATOM 226 CE LYS A 13 13.542 -14.761 -14.708 1.00 1.42 C ATOM 227 NZ LYS A 13 14.885 -14.323 -15.180 1.00 53.13 N ATOM 0 H LYS A 13 11.501 -13.454 -9.006 1.00 25.32 H new ATOM 0 HA LYS A 13 13.530 -13.160 -11.078 1.00 3.32 H new ATOM 0 HB2 LYS A 13 12.404 -15.317 -10.755 1.00 45.50 H new ATOM 0 HB3 LYS A 13 10.833 -14.565 -10.952 1.00 45.50 H new ATOM 0 HG2 LYS A 13 11.970 -15.837 -12.961 1.00 70.10 H new ATOM 0 HG3 LYS A 13 11.041 -14.378 -13.244 1.00 70.10 H new ATOM 0 HD2 LYS A 13 12.966 -13.047 -13.550 1.00 31.13 H new ATOM 0 HD3 LYS A 13 14.004 -14.171 -12.696 1.00 31.13 H new ATOM 0 HE2 LYS A 13 13.534 -15.845 -14.591 1.00 1.42 H new ATOM 0 HE3 LYS A 13 12.794 -14.516 -15.462 1.00 1.42 H new ATOM 0 HZ1 LYS A 13 15.106 -14.791 -16.082 1.00 53.13 H new ATOM 0 HZ2 LYS A 13 14.886 -13.292 -15.316 1.00 53.13 H new ATOM 0 HZ3 LYS A 13 15.602 -14.580 -14.472 1.00 53.13 H new ATOM 241 N LEU A 14 10.576 -12.297 -12.090 1.00 41.14 N ATOM 242 CA LEU A 14 9.822 -11.300 -12.843 1.00 3.12 C ATOM 243 C LEU A 14 8.576 -10.867 -12.077 1.00 22.22 C ATOM 244 O LEU A 14 8.592 -9.868 -11.357 1.00 32.33 O ATOM 245 CB LEU A 14 9.426 -11.857 -14.211 1.00 70.11 C ATOM 246 CG LEU A 14 8.355 -11.073 -14.970 1.00 74.52 C ATOM 247 CD1 LEU A 14 8.933 -10.473 -16.242 1.00 61.11 C ATOM 248 CD2 LEU A 14 7.167 -11.969 -15.293 1.00 3.20 C ATOM 0 H LEU A 14 10.093 -13.187 -11.967 1.00 41.14 H new ATOM 0 HA LEU A 14 10.461 -10.428 -12.984 1.00 3.12 H new ATOM 0 HB2 LEU A 14 10.320 -11.908 -14.833 1.00 70.11 H new ATOM 0 HB3 LEU A 14 9.073 -12.879 -14.076 1.00 70.11 H new ATOM 0 HG LEU A 14 8.009 -10.259 -14.334 1.00 74.52 H new ATOM 0 HD11 LEU A 14 8.156 -9.919 -16.769 1.00 61.11 H new ATOM 0 HD12 LEU A 14 9.750 -9.799 -15.987 1.00 61.11 H new ATOM 0 HD13 LEU A 14 9.307 -11.271 -16.883 1.00 61.11 H new ATOM 0 HD21 LEU A 14 6.414 -11.395 -15.833 1.00 3.20 H new ATOM 0 HD22 LEU A 14 7.498 -12.804 -15.910 1.00 3.20 H new ATOM 0 HD23 LEU A 14 6.737 -12.351 -14.367 1.00 3.20 H new ATOM 260 N THR A 15 7.497 -11.627 -12.235 1.00 71.21 N ATOM 261 CA THR A 15 6.242 -11.324 -11.558 1.00 44.51 C ATOM 262 C THR A 15 5.722 -12.536 -10.795 1.00 73.35 C ATOM 263 O THR A 15 5.617 -12.513 -9.569 1.00 0.13 O ATOM 264 CB THR A 15 5.165 -10.857 -12.555 1.00 11.31 C ATOM 265 OG1 THR A 15 5.396 -9.492 -12.923 1.00 31.15 O ATOM 266 CG2 THR A 15 3.775 -10.997 -11.954 1.00 15.23 C ATOM 0 H THR A 15 7.467 -12.458 -12.826 1.00 71.21 H new ATOM 0 HA THR A 15 6.449 -10.518 -10.854 1.00 44.51 H new ATOM 0 HB THR A 15 5.225 -11.487 -13.443 1.00 11.31 H new ATOM 0 HG1 THR A 15 4.708 -9.203 -13.558 1.00 31.15 H new ATOM 0 HG21 THR A 15 3.031 -10.661 -12.676 1.00 15.23 H new ATOM 0 HG22 THR A 15 3.591 -12.041 -11.702 1.00 15.23 H new ATOM 0 HG23 THR A 15 3.706 -10.389 -11.052 1.00 15.23 H new ATOM 274 N HIS A 16 5.397 -13.596 -11.529 1.00 74.20 N ATOM 275 CA HIS A 16 4.888 -14.820 -10.920 1.00 74.15 C ATOM 276 C HIS A 16 5.636 -16.041 -11.447 1.00 51.23 C ATOM 277 O HIS A 16 5.220 -17.178 -11.228 1.00 34.41 O ATOM 278 CB HIS A 16 3.391 -14.967 -11.196 1.00 33.15 C ATOM 279 CG HIS A 16 2.995 -14.571 -12.585 1.00 3.23 C ATOM 280 ND1 HIS A 16 3.778 -14.824 -13.691 1.00 41.02 N ATOM 281 CD2 HIS A 16 1.891 -13.937 -13.044 1.00 31.10 C ATOM 282 CE1 HIS A 16 3.173 -14.362 -14.771 1.00 2.32 C ATOM 283 NE2 HIS A 16 2.026 -13.819 -14.405 1.00 73.24 N ATOM 0 H HIS A 16 5.477 -13.632 -12.545 1.00 74.20 H new ATOM 0 HA HIS A 16 5.047 -14.755 -9.844 1.00 74.15 H new ATOM 0 HB2 HIS A 16 3.099 -16.003 -11.025 1.00 33.15 H new ATOM 0 HB3 HIS A 16 2.837 -14.358 -10.482 1.00 33.15 H new ATOM 0 HD2 HIS A 16 1.059 -13.589 -12.450 1.00 31.10 H new ATOM 0 HE1 HIS A 16 3.552 -14.419 -15.781 1.00 2.32 H new ATOM 0 HE2 HIS A 16 1.350 -13.383 -15.032 1.00 73.24 H new ATOM 291 N ARG A 17 6.741 -15.796 -12.143 1.00 63.34 N ATOM 292 CA ARG A 17 7.546 -16.875 -12.703 1.00 62.41 C ATOM 293 C ARG A 17 7.763 -17.982 -11.675 1.00 12.33 C ATOM 294 O ARG A 17 7.085 -19.010 -11.701 1.00 14.45 O ATOM 295 CB ARG A 17 8.896 -16.338 -13.182 1.00 1.12 C ATOM 296 CG ARG A 17 9.750 -17.378 -13.888 1.00 22.44 C ATOM 297 CD ARG A 17 9.603 -17.288 -15.398 1.00 43.05 C ATOM 298 NE ARG A 17 10.898 -17.266 -16.074 1.00 30.30 N ATOM 299 CZ ARG A 17 11.684 -18.331 -16.190 1.00 5.55 C ATOM 300 NH1 ARG A 17 11.310 -19.495 -15.678 1.00 13.33 N ATOM 301 NH2 ARG A 17 12.849 -18.231 -16.819 1.00 35.53 N ATOM 0 H ARG A 17 7.099 -14.860 -12.333 1.00 63.34 H new ATOM 0 HA ARG A 17 7.006 -17.293 -13.553 1.00 62.41 H new ATOM 0 HB2 ARG A 17 8.725 -15.501 -13.859 1.00 1.12 H new ATOM 0 HB3 ARG A 17 9.447 -15.948 -12.326 1.00 1.12 H new ATOM 0 HG2 ARG A 17 10.796 -17.238 -13.614 1.00 22.44 H new ATOM 0 HG3 ARG A 17 9.463 -18.375 -13.552 1.00 22.44 H new ATOM 0 HD2 ARG A 17 9.021 -18.137 -15.757 1.00 43.05 H new ATOM 0 HD3 ARG A 17 9.045 -16.388 -15.655 1.00 43.05 H new ATOM 0 HE ARG A 17 11.216 -16.385 -16.479 1.00 30.30 H new ATOM 0 HH11 ARG A 17 10.416 -19.575 -15.193 1.00 13.33 H new ATOM 0 HH12 ARG A 17 11.916 -20.310 -15.769 1.00 13.33 H new ATOM 0 HH21 ARG A 17 13.141 -17.337 -17.213 1.00 35.53 H new ATOM 0 HH22 ARG A 17 13.452 -19.049 -16.908 1.00 35.53 H new ATOM 315 N LEU A 18 8.712 -17.764 -10.771 1.00 70.51 N ATOM 316 CA LEU A 18 9.019 -18.743 -9.734 1.00 30.14 C ATOM 317 C LEU A 18 8.966 -18.104 -8.350 1.00 21.14 C ATOM 318 O LEU A 18 9.927 -18.178 -7.583 1.00 73.10 O ATOM 319 CB LEU A 18 10.401 -19.354 -9.974 1.00 11.54 C ATOM 320 CG LEU A 18 11.579 -18.380 -9.944 1.00 3.51 C ATOM 321 CD1 LEU A 18 12.815 -19.054 -9.368 1.00 14.33 C ATOM 322 CD2 LEU A 18 11.864 -17.844 -11.340 1.00 12.04 C ATOM 0 H LEU A 18 9.282 -16.919 -10.735 1.00 70.51 H new ATOM 0 HA LEU A 18 8.268 -19.531 -9.779 1.00 30.14 H new ATOM 0 HB2 LEU A 18 10.572 -20.123 -9.221 1.00 11.54 H new ATOM 0 HB3 LEU A 18 10.392 -19.853 -10.943 1.00 11.54 H new ATOM 0 HG LEU A 18 11.315 -17.541 -9.301 1.00 3.51 H new ATOM 0 HD11 LEU A 18 13.643 -18.345 -9.355 1.00 14.33 H new ATOM 0 HD12 LEU A 18 12.607 -19.388 -8.352 1.00 14.33 H new ATOM 0 HD13 LEU A 18 13.082 -19.912 -9.984 1.00 14.33 H new ATOM 0 HD21 LEU A 18 12.705 -17.152 -11.299 1.00 12.04 H new ATOM 0 HD22 LEU A 18 12.107 -18.673 -12.005 1.00 12.04 H new ATOM 0 HD23 LEU A 18 10.984 -17.323 -11.716 1.00 12.04 H new ATOM 334 N PHE A 19 7.837 -17.478 -8.035 1.00 73.32 N ATOM 335 CA PHE A 19 7.658 -16.827 -6.743 1.00 33.33 C ATOM 336 C PHE A 19 6.936 -17.750 -5.765 1.00 12.55 C ATOM 337 O PHE A 19 6.728 -17.399 -4.603 1.00 24.44 O ATOM 338 CB PHE A 19 6.872 -15.525 -6.908 1.00 75.12 C ATOM 339 CG PHE A 19 7.553 -14.522 -7.795 1.00 74.31 C ATOM 340 CD1 PHE A 19 8.230 -13.443 -7.250 1.00 75.05 C ATOM 341 CD2 PHE A 19 7.515 -14.659 -9.173 1.00 44.24 C ATOM 342 CE1 PHE A 19 8.858 -12.519 -8.064 1.00 13.43 C ATOM 343 CE2 PHE A 19 8.142 -13.738 -9.992 1.00 0.24 C ATOM 344 CZ PHE A 19 8.813 -12.666 -9.436 1.00 51.22 C ATOM 0 H PHE A 19 7.032 -17.408 -8.657 1.00 73.32 H new ATOM 0 HA PHE A 19 8.644 -16.598 -6.340 1.00 33.33 H new ATOM 0 HB2 PHE A 19 5.889 -15.753 -7.319 1.00 75.12 H new ATOM 0 HB3 PHE A 19 6.711 -15.080 -5.926 1.00 75.12 H new ATOM 0 HD1 PHE A 19 8.267 -13.323 -6.177 1.00 75.05 H new ATOM 0 HD2 PHE A 19 6.990 -15.494 -9.612 1.00 44.24 H new ATOM 0 HE1 PHE A 19 9.383 -11.683 -7.627 1.00 13.43 H new ATOM 0 HE2 PHE A 19 8.107 -13.857 -11.065 1.00 0.24 H new ATOM 0 HZ PHE A 19 9.302 -11.944 -10.074 1.00 51.22 H new ATOM 354 N ARG A 20 6.555 -18.929 -6.244 1.00 22.10 N ATOM 355 CA ARG A 20 5.855 -19.901 -5.413 1.00 71.54 C ATOM 356 C ARG A 20 6.523 -21.271 -5.499 1.00 12.30 C ATOM 357 O ARG A 20 5.876 -22.301 -5.307 1.00 43.24 O ATOM 358 CB ARG A 20 4.390 -20.009 -5.842 1.00 2.02 C ATOM 359 CG ARG A 20 4.206 -20.534 -7.256 1.00 63.41 C ATOM 360 CD ARG A 20 3.692 -21.966 -7.256 1.00 44.42 C ATOM 361 NE ARG A 20 2.305 -22.049 -7.705 1.00 62.13 N ATOM 362 CZ ARG A 20 1.935 -21.925 -8.975 1.00 62.41 C ATOM 363 NH1 ARG A 20 2.845 -21.714 -9.917 1.00 34.35 N ATOM 364 NH2 ARG A 20 0.653 -22.013 -9.305 1.00 61.34 N ATOM 0 H ARG A 20 6.719 -19.235 -7.203 1.00 22.10 H new ATOM 0 HA ARG A 20 5.900 -19.558 -4.379 1.00 71.54 H new ATOM 0 HB2 ARG A 20 3.865 -20.666 -5.149 1.00 2.02 H new ATOM 0 HB3 ARG A 20 3.924 -19.026 -5.765 1.00 2.02 H new ATOM 0 HG2 ARG A 20 3.506 -19.895 -7.794 1.00 63.41 H new ATOM 0 HG3 ARG A 20 5.155 -20.487 -7.789 1.00 63.41 H new ATOM 0 HD2 ARG A 20 4.320 -22.577 -7.904 1.00 44.42 H new ATOM 0 HD3 ARG A 20 3.773 -22.380 -6.251 1.00 44.42 H new ATOM 0 HE ARG A 20 1.581 -22.211 -7.005 1.00 62.13 H new ATOM 0 HH11 ARG A 20 3.832 -21.647 -9.667 1.00 34.35 H new ATOM 0 HH12 ARG A 20 2.558 -21.619 -10.891 1.00 34.35 H new ATOM 0 HH21 ARG A 20 -0.049 -22.176 -8.583 1.00 61.34 H new ATOM 0 HH22 ARG A 20 0.370 -21.918 -10.280 1.00 61.34 H new ATOM 378 N ARG A 21 7.820 -21.274 -5.788 1.00 50.43 N ATOM 379 CA ARG A 21 8.575 -22.516 -5.901 1.00 11.21 C ATOM 380 C ARG A 21 9.502 -22.699 -4.703 1.00 34.43 C ATOM 381 O ARG A 21 9.610 -23.794 -4.151 1.00 53.32 O ATOM 382 CB ARG A 21 9.390 -22.527 -7.196 1.00 14.43 C ATOM 383 CG ARG A 21 8.545 -22.356 -8.448 1.00 4.50 C ATOM 384 CD ARG A 21 9.404 -22.358 -9.703 1.00 72.22 C ATOM 385 NE ARG A 21 9.426 -23.668 -10.348 1.00 63.31 N ATOM 386 CZ ARG A 21 10.235 -23.978 -11.356 1.00 14.51 C ATOM 387 NH1 ARG A 21 11.082 -23.075 -11.831 1.00 62.50 N ATOM 388 NH2 ARG A 21 10.196 -25.191 -11.890 1.00 62.53 N ATOM 0 H ARG A 21 8.370 -20.430 -5.948 1.00 50.43 H new ATOM 0 HA ARG A 21 7.865 -23.343 -5.920 1.00 11.21 H new ATOM 0 HB2 ARG A 21 10.131 -21.729 -7.156 1.00 14.43 H new ATOM 0 HB3 ARG A 21 9.938 -23.467 -7.263 1.00 14.43 H new ATOM 0 HG2 ARG A 21 7.812 -23.160 -8.506 1.00 4.50 H new ATOM 0 HG3 ARG A 21 7.988 -21.421 -8.388 1.00 4.50 H new ATOM 0 HD2 ARG A 21 9.024 -21.615 -10.404 1.00 72.22 H new ATOM 0 HD3 ARG A 21 10.421 -22.063 -9.447 1.00 72.22 H new ATOM 0 HE ARG A 21 8.785 -24.384 -10.006 1.00 63.31 H new ATOM 0 HH11 ARG A 21 11.113 -22.141 -11.423 1.00 62.50 H new ATOM 0 HH12 ARG A 21 11.702 -23.315 -12.605 1.00 62.50 H new ATOM 0 HH21 ARG A 21 9.545 -25.887 -11.527 1.00 62.53 H new ATOM 0 HH22 ARG A 21 10.817 -25.428 -12.664 1.00 62.53 H new ATOM 402 N ASN A 22 10.168 -21.620 -4.306 1.00 64.20 N ATOM 403 CA ASN A 22 11.087 -21.663 -3.174 1.00 11.40 C ATOM 404 C ASN A 22 10.648 -20.693 -2.081 1.00 32.33 C ATOM 405 O ASN A 22 10.970 -20.877 -0.907 1.00 32.43 O ATOM 406 CB ASN A 22 12.508 -21.325 -3.630 1.00 54.53 C ATOM 407 CG ASN A 22 13.292 -22.556 -4.040 1.00 73.20 C ATOM 408 OD1 ASN A 22 12.730 -23.515 -4.570 1.00 23.45 O ATOM 409 ND2 ASN A 22 14.597 -22.535 -3.796 1.00 11.12 N ATOM 0 H ASN A 22 10.089 -20.706 -4.751 1.00 64.20 H new ATOM 0 HA ASN A 22 11.075 -22.674 -2.766 1.00 11.40 H new ATOM 0 HB2 ASN A 22 12.462 -20.631 -4.469 1.00 54.53 H new ATOM 0 HB3 ASN A 22 13.034 -20.815 -2.823 1.00 54.53 H new ATOM 0 HD21 ASN A 22 15.176 -23.335 -4.050 1.00 11.12 H new ATOM 0 HD22 ASN A 22 15.020 -21.719 -3.355 1.00 11.12 H new ATOM 416 N PHE A 23 9.910 -19.661 -2.475 1.00 0.54 N ATOM 417 CA PHE A 23 9.426 -18.661 -1.529 1.00 25.53 C ATOM 418 C PHE A 23 7.907 -18.720 -1.405 1.00 33.41 C ATOM 419 O PHE A 23 7.187 -18.586 -2.393 1.00 73.04 O ATOM 420 CB PHE A 23 9.860 -17.261 -1.967 1.00 72.14 C ATOM 421 CG PHE A 23 10.589 -17.243 -3.281 1.00 34.14 C ATOM 422 CD1 PHE A 23 11.690 -18.058 -3.488 1.00 50.30 C ATOM 423 CD2 PHE A 23 10.173 -16.411 -4.307 1.00 54.05 C ATOM 424 CE1 PHE A 23 12.363 -18.044 -4.695 1.00 52.24 C ATOM 425 CE2 PHE A 23 10.841 -16.393 -5.517 1.00 21.10 C ATOM 426 CZ PHE A 23 11.938 -17.210 -5.711 1.00 2.42 C ATOM 0 H PHE A 23 9.634 -19.495 -3.443 1.00 0.54 H new ATOM 0 HA PHE A 23 9.861 -18.879 -0.554 1.00 25.53 H new ATOM 0 HB2 PHE A 23 8.980 -16.623 -2.040 1.00 72.14 H new ATOM 0 HB3 PHE A 23 10.502 -16.831 -1.198 1.00 72.14 H new ATOM 0 HD1 PHE A 23 12.026 -18.712 -2.697 1.00 50.30 H new ATOM 0 HD2 PHE A 23 9.317 -15.769 -4.160 1.00 54.05 H new ATOM 0 HE1 PHE A 23 13.220 -18.684 -4.844 1.00 52.24 H new ATOM 0 HE2 PHE A 23 10.506 -15.741 -6.310 1.00 21.10 H new ATOM 0 HZ PHE A 23 12.462 -17.197 -6.655 1.00 2.42 H new ATOM 436 N GLY A 24 7.426 -18.923 -0.182 1.00 32.21 N ATOM 437 CA GLY A 24 5.995 -18.997 0.050 1.00 61.33 C ATOM 438 C GLY A 24 5.236 -17.886 -0.649 1.00 24.25 C ATOM 439 O GLY A 24 4.974 -16.838 -0.058 1.00 74.21 O ATOM 0 H GLY A 24 8.002 -19.038 0.652 1.00 32.21 H new ATOM 0 HA2 GLY A 24 5.623 -19.961 -0.297 1.00 61.33 H new ATOM 0 HA3 GLY A 24 5.801 -18.947 1.121 1.00 61.33 H new ATOM 443 N TYR A 25 4.885 -18.114 -1.909 1.00 52.21 N ATOM 444 CA TYR A 25 4.155 -17.122 -2.690 1.00 43.20 C ATOM 445 C TYR A 25 3.576 -16.037 -1.788 1.00 11.33 C ATOM 446 O TYR A 25 2.416 -16.106 -1.378 1.00 44.53 O ATOM 447 CB TYR A 25 3.034 -17.792 -3.485 1.00 73.31 C ATOM 448 CG TYR A 25 2.572 -16.986 -4.678 1.00 35.11 C ATOM 449 CD1 TYR A 25 3.485 -16.472 -5.590 1.00 4.03 C ATOM 450 CD2 TYR A 25 1.222 -16.738 -4.893 1.00 14.54 C ATOM 451 CE1 TYR A 25 3.068 -15.734 -6.681 1.00 30.24 C ATOM 452 CE2 TYR A 25 0.795 -16.002 -5.981 1.00 60.14 C ATOM 453 CZ TYR A 25 1.722 -15.502 -6.872 1.00 71.53 C ATOM 454 OH TYR A 25 1.301 -14.768 -7.957 1.00 61.24 O ATOM 0 H TYR A 25 5.094 -18.977 -2.412 1.00 52.21 H new ATOM 0 HA TYR A 25 4.855 -16.657 -3.384 1.00 43.20 H new ATOM 0 HB2 TYR A 25 3.377 -18.768 -3.828 1.00 73.31 H new ATOM 0 HB3 TYR A 25 2.185 -17.966 -2.824 1.00 73.31 H new ATOM 0 HD1 TYR A 25 4.540 -16.652 -5.444 1.00 4.03 H new ATOM 0 HD2 TYR A 25 0.494 -17.128 -4.197 1.00 14.54 H new ATOM 0 HE1 TYR A 25 3.792 -15.341 -7.380 1.00 30.24 H new ATOM 0 HE2 TYR A 25 -0.258 -15.819 -6.133 1.00 60.14 H new ATOM 0 HH TYR A 25 0.324 -14.698 -7.945 1.00 61.24 H new ATOM 464 N THR A 26 4.392 -15.033 -1.481 1.00 51.10 N ATOM 465 CA THR A 26 3.963 -13.933 -0.627 1.00 52.52 C ATOM 466 C THR A 26 2.893 -13.090 -1.313 1.00 5.44 C ATOM 467 O THR A 26 2.140 -12.370 -0.656 1.00 2.34 O ATOM 468 CB THR A 26 5.147 -13.025 -0.242 1.00 72.53 C ATOM 469 OG1 THR A 26 4.698 -11.972 0.617 1.00 55.31 O ATOM 470 CG2 THR A 26 5.799 -12.432 -1.482 1.00 25.51 C ATOM 0 H THR A 26 5.354 -14.959 -1.812 1.00 51.10 H new ATOM 0 HA THR A 26 3.548 -14.378 0.277 1.00 52.52 H new ATOM 0 HB THR A 26 5.885 -13.631 0.283 1.00 72.53 H new ATOM 0 HG1 THR A 26 3.776 -11.733 0.387 1.00 55.31 H new ATOM 0 HG21 THR A 26 6.632 -11.795 -1.186 1.00 25.51 H new ATOM 0 HG22 THR A 26 6.166 -13.236 -2.120 1.00 25.51 H new ATOM 0 HG23 THR A 26 5.066 -11.840 -2.030 1.00 25.51 H new ATOM 478 N LEU A 27 2.831 -13.184 -2.636 1.00 41.42 N ATOM 479 CA LEU A 27 1.852 -12.429 -3.411 1.00 61.55 C ATOM 480 C LEU A 27 0.487 -13.108 -3.372 1.00 33.12 C ATOM 481 O LEU A 27 -0.499 -12.572 -3.878 1.00 50.41 O ATOM 482 CB LEU A 27 2.321 -12.286 -4.860 1.00 40.24 C ATOM 483 CG LEU A 27 3.834 -12.215 -5.072 1.00 73.04 C ATOM 484 CD1 LEU A 27 4.162 -12.143 -6.556 1.00 20.14 C ATOM 485 CD2 LEU A 27 4.420 -11.020 -4.336 1.00 2.51 C ATOM 0 H LEU A 27 3.446 -13.775 -3.195 1.00 41.42 H new ATOM 0 HA LEU A 27 1.758 -11.438 -2.966 1.00 61.55 H new ATOM 0 HB2 LEU A 27 1.933 -13.130 -5.431 1.00 40.24 H new ATOM 0 HB3 LEU A 27 1.873 -11.385 -5.279 1.00 40.24 H new ATOM 0 HG LEU A 27 4.282 -13.122 -4.665 1.00 73.04 H new ATOM 0 HD11 LEU A 27 5.243 -12.093 -6.688 1.00 20.14 H new ATOM 0 HD12 LEU A 27 3.776 -13.031 -7.057 1.00 20.14 H new ATOM 0 HD13 LEU A 27 3.702 -11.254 -6.987 1.00 20.14 H new ATOM 0 HD21 LEU A 27 5.497 -10.985 -4.498 1.00 2.51 H new ATOM 0 HD22 LEU A 27 3.967 -10.103 -4.712 1.00 2.51 H new ATOM 0 HD23 LEU A 27 4.216 -11.114 -3.269 1.00 2.51 H new ATOM 497 N ARG A 28 0.436 -14.290 -2.765 1.00 42.44 N ATOM 498 CA ARG A 28 -0.809 -15.041 -2.659 1.00 4.04 C ATOM 499 C ARG A 28 -1.920 -14.172 -2.077 1.00 21.12 C ATOM 500 O ARG A 28 -2.722 -13.598 -2.813 1.00 73.33 O ATOM 501 CB ARG A 28 -0.607 -16.282 -1.786 1.00 51.54 C ATOM 502 CG ARG A 28 -0.281 -15.961 -0.337 1.00 43.41 C ATOM 503 CD ARG A 28 0.234 -17.186 0.402 1.00 4.53 C ATOM 504 NE ARG A 28 0.858 -16.834 1.675 1.00 24.32 N ATOM 505 CZ ARG A 28 0.172 -16.551 2.777 1.00 41.44 C ATOM 506 NH1 ARG A 28 -1.153 -16.577 2.761 1.00 74.20 N ATOM 507 NH2 ARG A 28 0.812 -16.240 3.897 1.00 72.02 N ATOM 0 H ARG A 28 1.242 -14.748 -2.340 1.00 42.44 H new ATOM 0 HA ARG A 28 -1.103 -15.353 -3.661 1.00 4.04 H new ATOM 0 HB2 ARG A 28 -1.511 -16.891 -1.820 1.00 51.54 H new ATOM 0 HB3 ARG A 28 0.199 -16.884 -2.206 1.00 51.54 H new ATOM 0 HG2 ARG A 28 0.468 -15.170 -0.298 1.00 43.41 H new ATOM 0 HG3 ARG A 28 -1.172 -15.581 0.162 1.00 43.41 H new ATOM 0 HD2 ARG A 28 -0.591 -17.875 0.581 1.00 4.53 H new ATOM 0 HD3 ARG A 28 0.957 -17.710 -0.224 1.00 4.53 H new ATOM 0 HE ARG A 28 1.877 -16.804 1.720 1.00 24.32 H new ATOM 0 HH11 ARG A 28 -1.648 -16.815 1.901 1.00 74.20 H new ATOM 0 HH12 ARG A 28 -1.678 -16.359 3.608 1.00 74.20 H new ATOM 0 HH21 ARG A 28 1.832 -16.218 3.912 1.00 72.02 H new ATOM 0 HH22 ARG A 28 0.284 -16.023 4.742 1.00 72.02 H new