USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 181 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 Set 1.1: A 44 CYS SG : rot -165:sc= 0.246 USER MOD Set 1.2: A 49 CYS SG : rot -162:sc= -0.0428 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -2.85 K(o=-2.6,f=-3.4) USER MOD Set 2.1: A 42 TYR OH : rot 180:sc= -0.0449 USER MOD Set 2.2: A 56 ASN : amide:sc= -3.67! C(o=-3.7!,f=-2.9!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-2.3!) USER MOD Single : A 51 LYS NZ :NH3+ -167:sc= 0.00802 (180deg=0) USER MOD Single : A 57 HIS : no HD1:sc= -3.73! K(o=-3.7!,f=-1.7) USER MOD Single : A 63 LYS NZ :NH3+ -137:sc= -2.23 (180deg=-4.84!) USER MOD Single : A 64 LYS NZ :NH3+ -151:sc= -0.309 (180deg=-1.16!) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.058 -7.443 -6.159 1.00 0.00 N ATOM 54 CA TYR A 42 -10.938 -6.007 -5.741 1.00 0.00 C ATOM 55 C TYR A 42 -9.522 -5.499 -5.938 1.00 0.00 C ATOM 56 O TYR A 42 -8.731 -5.492 -5.027 1.00 0.00 O ATOM 57 CB TYR A 42 -11.297 -5.902 -4.248 1.00 0.00 C ATOM 58 CG TYR A 42 -12.778 -6.231 -4.071 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.742 -5.329 -4.469 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.172 -7.431 -3.522 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.080 -5.622 -4.319 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.511 -7.727 -3.372 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.477 -6.824 -3.769 1.00 0.00 C ATOM 64 OH TYR A 42 -16.817 -7.119 -3.621 1.00 0.00 O ATOM 0 HA TYR A 42 -11.612 -5.405 -6.351 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.686 -6.590 -3.664 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.087 -4.898 -3.880 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.446 -4.385 -4.902 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.427 -8.146 -3.206 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.824 -4.905 -4.634 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.806 -8.672 -2.941 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.914 -8.007 -3.218 1.00 0.00 H new ATOM 74 N SER A 43 -9.229 -5.090 -7.141 1.00 0.00 N ATOM 75 CA SER A 43 -7.858 -4.565 -7.448 1.00 0.00 C ATOM 76 C SER A 43 -7.912 -3.070 -7.730 1.00 0.00 C ATOM 77 O SER A 43 -7.891 -2.653 -8.872 1.00 0.00 O ATOM 78 CB SER A 43 -7.345 -5.279 -8.702 1.00 0.00 C ATOM 79 OG SER A 43 -6.026 -4.785 -8.872 1.00 0.00 O ATOM 0 H SER A 43 -9.877 -5.094 -7.929 1.00 0.00 H new ATOM 0 HA SER A 43 -7.202 -4.742 -6.595 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.351 -6.361 -8.574 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.968 -5.057 -9.569 1.00 0.00 H new ATOM 0 HG SER A 43 -5.621 -5.199 -9.663 1.00 0.00 H new ATOM 85 N CYS A 44 -7.983 -2.279 -6.684 1.00 0.00 N ATOM 86 CA CYS A 44 -8.039 -0.809 -6.888 1.00 0.00 C ATOM 87 C CYS A 44 -7.022 -0.363 -7.932 1.00 0.00 C ATOM 88 O CYS A 44 -6.014 -1.009 -8.138 1.00 0.00 O ATOM 89 CB CYS A 44 -7.709 -0.121 -5.557 1.00 0.00 C ATOM 90 SG CYS A 44 -7.264 1.630 -5.619 1.00 0.00 S ATOM 0 H CYS A 44 -8.004 -2.590 -5.713 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.037 -0.539 -7.235 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.572 -0.227 -4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.885 -0.663 -5.092 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.712 1.977 -4.495 1.00 0.00 H new ATOM 95 N ASP A 45 -7.308 0.743 -8.575 1.00 0.00 N ATOM 96 CA ASP A 45 -6.375 1.266 -9.619 1.00 0.00 C ATOM 97 C ASP A 45 -6.225 2.771 -9.484 1.00 0.00 C ATOM 98 O ASP A 45 -6.388 3.504 -10.439 1.00 0.00 O ATOM 99 CB ASP A 45 -6.970 0.951 -11.001 1.00 0.00 C ATOM 100 CG ASP A 45 -5.912 1.210 -12.077 1.00 0.00 C ATOM 101 OD1 ASP A 45 -4.954 1.888 -11.743 1.00 0.00 O ATOM 102 OD2 ASP A 45 -6.121 0.714 -13.172 1.00 0.00 O ATOM 0 H ASP A 45 -8.146 1.304 -8.422 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.398 0.799 -9.499 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.299 -0.087 -11.040 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.848 1.571 -11.182 1.00 0.00 H new ATOM 107 N HIS A 46 -5.916 3.208 -8.292 1.00 0.00 N ATOM 108 CA HIS A 46 -5.747 4.660 -8.062 1.00 0.00 C ATOM 109 C HIS A 46 -4.338 5.099 -8.546 1.00 0.00 C ATOM 110 O HIS A 46 -3.375 4.398 -8.305 1.00 0.00 O ATOM 111 CB HIS A 46 -5.862 4.887 -6.538 1.00 0.00 C ATOM 112 CG HIS A 46 -5.593 6.352 -6.198 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.421 7.280 -6.314 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.450 6.937 -5.697 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.931 8.389 -5.944 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.667 8.271 -5.531 1.00 0.00 N ATOM 0 H HIS A 46 -5.775 2.618 -7.472 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.497 5.236 -8.604 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.857 4.604 -6.195 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.151 4.249 -6.014 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.529 6.420 -5.472 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.474 9.322 -5.961 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -4.032 8.990 -5.183 1.00 0.00 H new ATOM 124 N PRO A 47 -4.225 6.256 -9.225 1.00 0.00 N ATOM 125 CA PRO A 47 -2.918 6.708 -9.701 1.00 0.00 C ATOM 126 C PRO A 47 -1.868 6.631 -8.590 1.00 0.00 C ATOM 127 O PRO A 47 -1.913 7.377 -7.633 1.00 0.00 O ATOM 128 CB PRO A 47 -3.143 8.183 -10.162 1.00 0.00 C ATOM 129 CG PRO A 47 -4.689 8.443 -10.122 1.00 0.00 C ATOM 130 CD PRO A 47 -5.350 7.172 -9.522 1.00 0.00 C ATOM 0 HA PRO A 47 -2.542 6.082 -10.510 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.618 8.877 -9.506 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.752 8.337 -11.168 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.917 9.319 -9.515 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.072 8.641 -11.123 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.914 7.409 -8.620 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.050 6.722 -10.226 1.00 0.00 H new ATOM 138 N GLY A 48 -0.940 5.723 -8.750 1.00 0.00 N ATOM 139 CA GLY A 48 0.131 5.568 -7.720 1.00 0.00 C ATOM 140 C GLY A 48 -0.314 4.584 -6.637 1.00 0.00 C ATOM 141 O GLY A 48 -0.242 4.879 -5.460 1.00 0.00 O ATOM 0 H GLY A 48 -0.877 5.086 -9.544 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.048 5.212 -8.190 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.357 6.535 -7.272 1.00 0.00 H new ATOM 145 N CYS A 49 -0.771 3.426 -7.059 1.00 0.00 N ATOM 146 CA CYS A 49 -1.227 2.407 -6.069 1.00 0.00 C ATOM 147 C CYS A 49 -0.987 0.995 -6.584 1.00 0.00 C ATOM 148 O CYS A 49 -0.865 0.772 -7.772 1.00 0.00 O ATOM 149 CB CYS A 49 -2.736 2.586 -5.844 1.00 0.00 C ATOM 150 SG CYS A 49 -3.564 1.356 -4.802 1.00 0.00 S ATOM 0 H CYS A 49 -0.846 3.148 -8.038 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.666 2.546 -5.145 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.898 3.569 -5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.226 2.590 -6.818 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.847 1.405 -5.009 1.00 0.00 H new ATOM 155 N ASP A 50 -0.925 0.065 -5.672 1.00 0.00 N ATOM 156 CA ASP A 50 -0.696 -1.347 -6.066 1.00 0.00 C ATOM 157 C ASP A 50 -1.141 -2.282 -4.948 1.00 0.00 C ATOM 158 O ASP A 50 -0.737 -3.427 -4.889 1.00 0.00 O ATOM 159 CB ASP A 50 0.808 -1.548 -6.314 1.00 0.00 C ATOM 160 CG ASP A 50 1.591 -1.060 -5.094 1.00 0.00 C ATOM 161 OD1 ASP A 50 1.754 0.147 -5.003 1.00 0.00 O ATOM 162 OD2 ASP A 50 1.984 -1.919 -4.323 1.00 0.00 O ATOM 0 H ASP A 50 -1.024 0.225 -4.670 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.268 -1.570 -6.967 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.020 -2.601 -6.499 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.118 -0.999 -7.203 1.00 0.00 H new ATOM 167 N LYS A 51 -1.975 -1.769 -4.077 1.00 0.00 N ATOM 168 CA LYS A 51 -2.469 -2.598 -2.948 1.00 0.00 C ATOM 169 C LYS A 51 -3.628 -3.487 -3.386 1.00 0.00 C ATOM 170 O LYS A 51 -4.767 -3.061 -3.402 1.00 0.00 O ATOM 171 CB LYS A 51 -2.968 -1.655 -1.846 1.00 0.00 C ATOM 172 CG LYS A 51 -1.831 -0.689 -1.440 1.00 0.00 C ATOM 173 CD LYS A 51 -0.662 -1.481 -0.763 1.00 0.00 C ATOM 174 CE LYS A 51 0.523 -1.626 -1.738 1.00 0.00 C ATOM 175 NZ LYS A 51 1.371 -0.402 -1.709 1.00 0.00 N ATOM 0 H LYS A 51 -2.331 -0.814 -4.104 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.658 -3.234 -2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.831 -1.090 -2.199 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.296 -2.231 -0.981 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.461 -0.162 -2.319 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.214 0.066 -0.753 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -0.338 -0.963 0.139 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.012 -2.467 -0.456 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.120 -2.497 -1.468 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.152 -1.795 -2.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.028 -0.416 -2.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.766 0.441 -1.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.912 -0.376 -0.821 1.00 0.00 H new ATOM 189 N ALA A 52 -3.320 -4.706 -3.737 1.00 0.00 N ATOM 190 CA ALA A 52 -4.396 -5.629 -4.173 1.00 0.00 C ATOM 191 C ALA A 52 -5.273 -6.014 -2.993 1.00 0.00 C ATOM 192 O ALA A 52 -4.879 -5.869 -1.853 1.00 0.00 O ATOM 193 CB ALA A 52 -3.746 -6.900 -4.745 1.00 0.00 C ATOM 0 H ALA A 52 -2.378 -5.096 -3.740 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.011 -5.136 -4.926 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.523 -7.591 -5.071 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.116 -6.636 -5.594 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.137 -7.375 -3.976 1.00 0.00 H new ATOM 199 N PHE A 53 -6.451 -6.499 -3.285 1.00 0.00 N ATOM 200 CA PHE A 53 -7.376 -6.901 -2.181 1.00 0.00 C ATOM 201 C PHE A 53 -8.266 -8.058 -2.599 1.00 0.00 C ATOM 202 O PHE A 53 -8.659 -8.167 -3.744 1.00 0.00 O ATOM 203 CB PHE A 53 -8.274 -5.704 -1.846 1.00 0.00 C ATOM 204 CG PHE A 53 -7.438 -4.609 -1.173 1.00 0.00 C ATOM 205 CD1 PHE A 53 -6.974 -4.772 0.121 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.132 -3.441 -1.854 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.219 -3.784 0.722 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.377 -2.457 -1.250 1.00 0.00 C ATOM 209 CZ PHE A 53 -5.922 -2.628 0.035 1.00 0.00 C ATOM 0 H PHE A 53 -6.811 -6.634 -4.230 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.779 -7.211 -1.323 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.736 -5.317 -2.754 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.083 -6.016 -1.185 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.204 -5.677 0.664 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.487 -3.300 -2.864 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.861 -3.918 1.732 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.143 -1.550 -1.788 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.332 -1.856 0.506 1.00 0.00 H new ATOM 219 N VAL A 54 -8.573 -8.909 -1.650 1.00 0.00 N ATOM 220 CA VAL A 54 -9.444 -10.087 -1.941 1.00 0.00 C ATOM 221 C VAL A 54 -10.841 -9.848 -1.375 1.00 0.00 C ATOM 222 O VAL A 54 -11.829 -10.273 -1.940 1.00 0.00 O ATOM 223 CB VAL A 54 -8.824 -11.326 -1.256 1.00 0.00 C ATOM 224 CG1 VAL A 54 -7.701 -11.882 -2.140 1.00 0.00 C ATOM 225 CG2 VAL A 54 -8.236 -10.908 0.094 1.00 0.00 C ATOM 0 H VAL A 54 -8.256 -8.837 -0.683 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.518 -10.240 -3.018 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.589 -12.088 -1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -7.260 -12.756 -1.661 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -8.109 -12.166 -3.110 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.935 -11.119 -2.278 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.796 -11.777 0.584 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.467 -10.152 -0.063 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -9.026 -10.497 0.723 1.00 0.00 H new ATOM 235 N ARG A 55 -10.891 -9.164 -0.257 1.00 0.00 N ATOM 236 CA ARG A 55 -12.205 -8.875 0.376 1.00 0.00 C ATOM 237 C ARG A 55 -12.847 -7.647 -0.261 1.00 0.00 C ATOM 238 O ARG A 55 -12.255 -7.007 -1.107 1.00 0.00 O ATOM 239 CB ARG A 55 -11.965 -8.599 1.870 1.00 0.00 C ATOM 240 CG ARG A 55 -11.569 -9.909 2.568 1.00 0.00 C ATOM 241 CD ARG A 55 -10.923 -9.590 3.921 1.00 0.00 C ATOM 242 NE ARG A 55 -10.421 -10.856 4.529 1.00 0.00 N ATOM 243 CZ ARG A 55 -9.392 -11.459 3.998 1.00 0.00 C ATOM 244 NH1 ARG A 55 -8.238 -10.848 3.988 1.00 0.00 N ATOM 245 NH2 ARG A 55 -9.550 -12.653 3.496 1.00 0.00 N ATOM 0 H ARG A 55 -10.079 -8.797 0.239 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.872 -9.726 0.238 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.178 -7.855 1.993 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.866 -8.188 2.326 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.448 -10.538 2.711 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.874 -10.471 1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.103 -8.884 3.790 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.648 -9.116 4.582 1.00 0.00 H new ATOM 0 HE ARG A 55 -10.878 -11.247 5.353 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.151 -9.915 4.391 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.423 -11.304 3.577 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.466 -13.100 3.522 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -8.757 -13.139 3.077 1.00 0.00 H new ATOM 259 N ASN A 56 -14.051 -7.330 0.160 1.00 0.00 N ATOM 260 CA ASN A 56 -14.749 -6.137 -0.420 1.00 0.00 C ATOM 261 C ASN A 56 -14.557 -4.895 0.443 1.00 0.00 C ATOM 262 O ASN A 56 -13.911 -3.951 0.035 1.00 0.00 O ATOM 263 CB ASN A 56 -16.254 -6.447 -0.490 1.00 0.00 C ATOM 264 CG ASN A 56 -16.976 -5.297 -1.196 1.00 0.00 C ATOM 265 OD1 ASN A 56 -18.107 -4.978 -0.885 1.00 0.00 O ATOM 266 ND2 ASN A 56 -16.362 -4.650 -2.147 1.00 0.00 N ATOM 0 H ASN A 56 -14.575 -7.839 0.872 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.329 -5.938 -1.406 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.420 -7.380 -1.028 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.656 -6.582 0.514 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -16.831 -3.881 -2.626 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -15.413 -4.913 -2.412 1.00 0.00 H new ATOM 273 N HIS A 57 -15.123 -4.916 1.622 1.00 0.00 N ATOM 274 CA HIS A 57 -14.982 -3.740 2.521 1.00 0.00 C ATOM 275 C HIS A 57 -13.553 -3.199 2.517 1.00 0.00 C ATOM 276 O HIS A 57 -13.335 -2.021 2.723 1.00 0.00 O ATOM 277 CB HIS A 57 -15.377 -4.166 3.956 1.00 0.00 C ATOM 278 CG HIS A 57 -14.255 -4.997 4.587 1.00 0.00 C ATOM 279 ND1 HIS A 57 -14.327 -6.215 4.848 1.00 0.00 N ATOM 280 CD2 HIS A 57 -12.997 -4.606 4.988 1.00 0.00 C ATOM 281 CE1 HIS A 57 -13.254 -6.641 5.370 1.00 0.00 C ATOM 282 NE2 HIS A 57 -12.338 -5.681 5.501 1.00 0.00 N ATOM 0 H HIS A 57 -15.671 -5.691 1.996 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.636 -2.944 2.164 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -15.573 -3.283 4.565 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -16.299 -4.746 3.930 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -12.597 -3.606 4.908 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -13.099 -7.666 5.674 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -11.394 -5.737 5.884 1.00 0.00 H new ATOM 290 N ASP A 58 -12.605 -4.064 2.283 1.00 0.00 N ATOM 291 CA ASP A 58 -11.201 -3.597 2.264 1.00 0.00 C ATOM 292 C ASP A 58 -11.033 -2.510 1.213 1.00 0.00 C ATOM 293 O ASP A 58 -10.418 -1.496 1.460 1.00 0.00 O ATOM 294 CB ASP A 58 -10.289 -4.785 1.914 1.00 0.00 C ATOM 295 CG ASP A 58 -8.846 -4.435 2.278 1.00 0.00 C ATOM 296 OD1 ASP A 58 -8.478 -3.302 2.010 1.00 0.00 O ATOM 297 OD2 ASP A 58 -8.190 -5.320 2.805 1.00 0.00 O ATOM 0 H ASP A 58 -12.743 -5.059 2.107 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.936 -3.194 3.241 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.608 -5.676 2.456 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -10.363 -5.015 0.851 1.00 0.00 H new ATOM 302 N LEU A 59 -11.592 -2.747 0.056 1.00 0.00 N ATOM 303 CA LEU A 59 -11.484 -1.743 -1.033 1.00 0.00 C ATOM 304 C LEU A 59 -12.159 -0.442 -0.604 1.00 0.00 C ATOM 305 O LEU A 59 -11.757 0.632 -1.004 1.00 0.00 O ATOM 306 CB LEU A 59 -12.205 -2.334 -2.290 1.00 0.00 C ATOM 307 CG LEU A 59 -11.416 -2.007 -3.584 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.353 -0.480 -3.769 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.963 -2.602 -3.507 1.00 0.00 C ATOM 0 H LEU A 59 -12.116 -3.590 -0.178 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.440 -1.527 -1.259 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.305 -3.414 -2.183 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.213 -1.926 -2.361 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.926 -2.456 -4.436 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.799 -0.246 -4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.364 -0.081 -3.848 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.851 -0.030 -2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.423 -2.363 -4.423 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.438 -2.172 -2.654 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.019 -3.684 -3.390 1.00 0.00 H new ATOM 321 N ILE A 60 -13.175 -0.566 0.205 1.00 0.00 N ATOM 322 CA ILE A 60 -13.881 0.647 0.667 1.00 0.00 C ATOM 323 C ILE A 60 -13.011 1.421 1.639 1.00 0.00 C ATOM 324 O ILE A 60 -12.788 2.603 1.473 1.00 0.00 O ATOM 325 CB ILE A 60 -15.168 0.225 1.379 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.957 -0.735 0.491 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.027 1.479 1.630 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.264 -1.153 1.204 1.00 0.00 C ATOM 0 H ILE A 60 -13.540 -1.450 0.560 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.108 1.281 -0.190 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.920 -0.266 2.320 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.188 -0.258 -0.461 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.356 -1.616 0.268 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.948 1.193 2.137 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.473 2.181 2.253 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.269 1.951 0.678 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.823 -1.838 0.566 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.023 -1.648 2.145 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.868 -0.268 1.404 1.00 0.00 H new ATOM 340 N ARG A 61 -12.533 0.739 2.637 1.00 0.00 N ATOM 341 CA ARG A 61 -11.672 1.416 3.632 1.00 0.00 C ATOM 342 C ARG A 61 -10.340 1.803 2.986 1.00 0.00 C ATOM 343 O ARG A 61 -9.702 2.755 3.388 1.00 0.00 O ATOM 344 CB ARG A 61 -11.424 0.420 4.824 1.00 0.00 C ATOM 345 CG ARG A 61 -12.115 0.941 6.099 1.00 0.00 C ATOM 346 CD ARG A 61 -11.281 2.082 6.696 1.00 0.00 C ATOM 347 NE ARG A 61 -12.139 2.878 7.618 1.00 0.00 N ATOM 348 CZ ARG A 61 -12.619 2.316 8.692 1.00 0.00 C ATOM 349 NH1 ARG A 61 -12.065 1.219 9.131 1.00 0.00 N ATOM 350 NH2 ARG A 61 -13.640 2.867 9.289 1.00 0.00 N ATOM 0 H ARG A 61 -12.701 -0.253 2.804 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.155 2.323 3.996 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -11.809 -0.568 4.570 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.354 0.309 5.000 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -13.119 1.293 5.864 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -12.221 0.135 6.824 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -10.423 1.680 7.234 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -10.890 2.718 5.902 1.00 0.00 H new ATOM 0 HE ARG A 61 -12.349 3.854 7.411 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.270 0.815 8.635 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -12.427 0.765 9.970 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -14.049 3.723 8.914 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -14.029 2.442 10.130 1.00 0.00 H new ATOM 364 N HIS A 62 -9.949 1.049 1.989 1.00 0.00 N ATOM 365 CA HIS A 62 -8.671 1.355 1.303 1.00 0.00 C ATOM 366 C HIS A 62 -8.844 2.541 0.352 1.00 0.00 C ATOM 367 O HIS A 62 -8.003 3.417 0.290 1.00 0.00 O ATOM 368 CB HIS A 62 -8.235 0.107 0.499 1.00 0.00 C ATOM 369 CG HIS A 62 -7.154 0.496 -0.516 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.926 0.483 -0.295 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.295 0.995 -1.795 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.272 0.928 -1.283 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.063 1.287 -2.294 1.00 0.00 N ATOM 0 H HIS A 62 -10.459 0.243 1.628 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.914 1.615 2.043 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.854 -0.658 1.175 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.094 -0.323 -0.017 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.502 0.155 0.573 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.231 1.132 -2.316 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.195 1.008 -1.304 1.00 0.00 H new ATOM 381 N LYS A 63 -9.931 2.547 -0.372 1.00 0.00 N ATOM 382 CA LYS A 63 -10.163 3.663 -1.313 1.00 0.00 C ATOM 383 C LYS A 63 -10.352 4.977 -0.565 1.00 0.00 C ATOM 384 O LYS A 63 -9.953 6.024 -1.036 1.00 0.00 O ATOM 385 CB LYS A 63 -11.432 3.356 -2.128 1.00 0.00 C ATOM 386 CG LYS A 63 -11.758 4.555 -3.027 1.00 0.00 C ATOM 387 CD LYS A 63 -12.766 4.127 -4.101 1.00 0.00 C ATOM 388 CE LYS A 63 -14.090 3.727 -3.435 1.00 0.00 C ATOM 389 NZ LYS A 63 -14.005 2.342 -2.894 1.00 0.00 N ATOM 0 H LYS A 63 -10.658 1.832 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.297 3.764 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.282 2.462 -2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.267 3.151 -1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.169 5.370 -2.431 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.848 4.930 -3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.933 4.944 -4.803 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.368 3.290 -4.674 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.324 4.424 -2.630 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -14.902 3.792 -4.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -14.881 1.828 -3.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.196 1.850 -3.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -13.878 2.379 -1.862 1.00 0.00 H new ATOM 403 N LYS A 64 -10.954 4.902 0.588 1.00 0.00 N ATOM 404 CA LYS A 64 -11.172 6.140 1.372 1.00 0.00 C ATOM 405 C LYS A 64 -9.834 6.773 1.759 1.00 0.00 C ATOM 406 O LYS A 64 -9.786 7.877 2.264 1.00 0.00 O ATOM 407 CB LYS A 64 -11.951 5.773 2.655 1.00 0.00 C ATOM 408 CG LYS A 64 -12.635 7.034 3.207 1.00 0.00 C ATOM 409 CD LYS A 64 -13.205 6.752 4.612 1.00 0.00 C ATOM 410 CE LYS A 64 -14.523 5.973 4.492 1.00 0.00 C ATOM 411 NZ LYS A 64 -15.484 6.698 3.614 1.00 0.00 N ATOM 0 H LYS A 64 -11.301 4.043 1.016 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.733 6.855 0.771 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.695 5.007 2.437 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.273 5.356 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.920 7.855 3.254 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.436 7.347 2.537 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -12.486 6.180 5.198 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.373 7.690 5.141 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -14.329 4.980 4.086 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -14.960 5.833 5.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -16.457 6.476 3.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.323 7.722 3.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.344 6.402 2.627 1.00 0.00 H new