USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 -94:sc= 0.012 USER MOD Set 1.2: A 49 CYS SG : rot -149:sc= 1.07 USER MOD Set 1.3: A 62 HIS :FLIP no HD1:sc= -0.434 F(o=0.13,f=0.65) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.383 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -3.33 X(o=-3.3,f=-3.4!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.233 K(o=-0.23,f=-5.5!) USER MOD Single : A 57 HIS : no HD1:sc= -13.3! C(o=-13!,f=-13!) USER MOD Single : A 63 LYS NZ :NH3+ 153:sc= -0.0608 (180deg=-0.528) USER MOD Single : A 64 LYS NZ :NH3+ 139:sc= -8.97! (180deg=-12.5!) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.325 -6.853 -6.549 1.00 0.00 N ATOM 54 CA TYR A 42 -11.057 -5.597 -5.787 1.00 0.00 C ATOM 55 C TYR A 42 -9.627 -5.155 -5.985 1.00 0.00 C ATOM 56 O TYR A 42 -8.828 -5.180 -5.080 1.00 0.00 O ATOM 57 CB TYR A 42 -11.302 -5.863 -4.289 1.00 0.00 C ATOM 58 CG TYR A 42 -12.769 -6.226 -4.080 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.726 -5.237 -3.993 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.158 -7.543 -3.981 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.051 -5.559 -3.813 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.486 -7.868 -3.800 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.444 -6.877 -3.715 1.00 0.00 C ATOM 64 OH TYR A 42 -16.774 -7.201 -3.539 1.00 0.00 O ATOM 0 HA TYR A 42 -11.721 -4.811 -6.147 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.661 -6.673 -3.941 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.046 -4.980 -3.703 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.432 -4.200 -4.067 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.418 -8.327 -4.046 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.789 -4.773 -3.748 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.779 -8.905 -3.724 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.870 -8.175 -3.492 1.00 0.00 H new ATOM 74 N SER A 43 -9.333 -4.761 -7.184 1.00 0.00 N ATOM 75 CA SER A 43 -7.946 -4.296 -7.508 1.00 0.00 C ATOM 76 C SER A 43 -7.921 -2.788 -7.702 1.00 0.00 C ATOM 77 O SER A 43 -7.843 -2.305 -8.815 1.00 0.00 O ATOM 78 CB SER A 43 -7.516 -4.962 -8.820 1.00 0.00 C ATOM 79 OG SER A 43 -7.588 -6.353 -8.543 1.00 0.00 O ATOM 0 H SER A 43 -9.990 -4.737 -7.964 1.00 0.00 H new ATOM 0 HA SER A 43 -7.276 -4.559 -6.690 1.00 0.00 H new ATOM 0 HB2 SER A 43 -8.175 -4.685 -9.642 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.507 -4.664 -9.106 1.00 0.00 H new ATOM 0 HG SER A 43 -7.327 -6.859 -9.341 1.00 0.00 H new ATOM 85 N CYS A 44 -7.988 -2.066 -6.616 1.00 0.00 N ATOM 86 CA CYS A 44 -7.967 -0.594 -6.731 1.00 0.00 C ATOM 87 C CYS A 44 -6.754 -0.127 -7.520 1.00 0.00 C ATOM 88 O CYS A 44 -5.665 -0.033 -6.988 1.00 0.00 O ATOM 89 CB CYS A 44 -7.886 0.005 -5.326 1.00 0.00 C ATOM 90 SG CYS A 44 -7.662 1.788 -5.219 1.00 0.00 S ATOM 0 H CYS A 44 -8.056 -2.434 -5.667 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.871 -0.272 -7.247 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.800 -0.256 -4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.061 -0.474 -4.799 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.396 2.060 -5.104 1.00 0.00 H new ATOM 95 N ASP A 45 -6.960 0.163 -8.781 1.00 0.00 N ATOM 96 CA ASP A 45 -5.825 0.631 -9.632 1.00 0.00 C ATOM 97 C ASP A 45 -5.844 2.150 -9.761 1.00 0.00 C ATOM 98 O ASP A 45 -5.843 2.682 -10.852 1.00 0.00 O ATOM 99 CB ASP A 45 -5.986 0.015 -11.031 1.00 0.00 C ATOM 100 CG ASP A 45 -4.680 0.180 -11.810 1.00 0.00 C ATOM 101 OD1 ASP A 45 -3.944 1.082 -11.446 1.00 0.00 O ATOM 102 OD2 ASP A 45 -4.491 -0.606 -12.723 1.00 0.00 O ATOM 0 H ASP A 45 -7.861 0.096 -9.255 1.00 0.00 H new ATOM 0 HA ASP A 45 -4.883 0.328 -9.175 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -6.243 -1.041 -10.948 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -6.804 0.501 -11.563 1.00 0.00 H new ATOM 107 N HIS A 46 -5.858 2.827 -8.637 1.00 0.00 N ATOM 108 CA HIS A 46 -5.878 4.310 -8.680 1.00 0.00 C ATOM 109 C HIS A 46 -4.446 4.834 -8.975 1.00 0.00 C ATOM 110 O HIS A 46 -3.481 4.254 -8.520 1.00 0.00 O ATOM 111 CB HIS A 46 -6.355 4.801 -7.278 1.00 0.00 C ATOM 112 CG HIS A 46 -5.918 6.251 -7.023 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.632 7.259 -7.212 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.720 6.735 -6.540 1.00 0.00 C ATOM 115 CE1 HIS A 46 -6.020 8.326 -6.907 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.784 8.093 -6.464 1.00 0.00 N ATOM 0 H HIS A 46 -5.856 2.415 -7.704 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.544 4.678 -9.460 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.441 4.728 -7.214 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.946 4.153 -6.503 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.867 6.132 -6.266 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.451 9.312 -6.996 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -4.075 8.756 -6.151 1.00 0.00 H new ATOM 124 N PRO A 47 -4.324 5.930 -9.738 1.00 0.00 N ATOM 125 CA PRO A 47 -3.006 6.471 -10.050 1.00 0.00 C ATOM 126 C PRO A 47 -2.148 6.589 -8.788 1.00 0.00 C ATOM 127 O PRO A 47 -2.423 7.390 -7.918 1.00 0.00 O ATOM 128 CB PRO A 47 -3.284 7.874 -10.675 1.00 0.00 C ATOM 129 CG PRO A 47 -4.838 7.995 -10.858 1.00 0.00 C ATOM 130 CD PRO A 47 -5.462 6.690 -10.297 1.00 0.00 C ATOM 0 HA PRO A 47 -2.450 5.826 -10.730 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.909 8.666 -10.027 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.774 7.978 -11.633 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.222 8.866 -10.327 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.094 8.124 -11.910 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.206 6.906 -9.531 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.967 6.125 -11.081 1.00 0.00 H new ATOM 138 N GLY A 48 -1.121 5.780 -8.720 1.00 0.00 N ATOM 139 CA GLY A 48 -0.223 5.820 -7.524 1.00 0.00 C ATOM 140 C GLY A 48 -0.730 4.857 -6.447 1.00 0.00 C ATOM 141 O GLY A 48 -0.842 5.218 -5.292 1.00 0.00 O ATOM 0 H GLY A 48 -0.866 5.098 -9.435 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.792 5.550 -7.814 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.182 6.834 -7.125 1.00 0.00 H new ATOM 145 N CYS A 49 -1.026 3.640 -6.851 1.00 0.00 N ATOM 146 CA CYS A 49 -1.529 2.628 -5.867 1.00 0.00 C ATOM 147 C CYS A 49 -0.910 1.262 -6.133 1.00 0.00 C ATOM 148 O CYS A 49 -0.449 0.985 -7.222 1.00 0.00 O ATOM 149 CB CYS A 49 -3.052 2.511 -6.028 1.00 0.00 C ATOM 150 SG CYS A 49 -3.899 1.270 -5.015 1.00 0.00 S ATOM 0 H CYS A 49 -0.941 3.308 -7.812 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.261 2.948 -4.860 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.491 3.484 -5.807 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.265 2.295 -7.075 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.938 0.822 -5.656 1.00 0.00 H new ATOM 155 N ASP A 50 -0.912 0.432 -5.126 1.00 0.00 N ATOM 156 CA ASP A 50 -0.331 -0.927 -5.286 1.00 0.00 C ATOM 157 C ASP A 50 -0.860 -1.862 -4.208 1.00 0.00 C ATOM 158 O ASP A 50 -0.167 -2.753 -3.760 1.00 0.00 O ATOM 159 CB ASP A 50 1.195 -0.820 -5.141 1.00 0.00 C ATOM 160 CG ASP A 50 1.775 -0.132 -6.379 1.00 0.00 C ATOM 161 OD1 ASP A 50 1.472 -0.615 -7.457 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.486 0.837 -6.175 1.00 0.00 O ATOM 0 H ASP A 50 -1.291 0.638 -4.201 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.605 -1.324 -6.264 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.448 -0.254 -4.245 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.631 -1.812 -5.025 1.00 0.00 H new ATOM 167 N LYS A 51 -2.093 -1.633 -3.808 1.00 0.00 N ATOM 168 CA LYS A 51 -2.717 -2.492 -2.749 1.00 0.00 C ATOM 169 C LYS A 51 -3.835 -3.353 -3.330 1.00 0.00 C ATOM 170 O LYS A 51 -4.954 -2.904 -3.475 1.00 0.00 O ATOM 171 CB LYS A 51 -3.320 -1.557 -1.685 1.00 0.00 C ATOM 172 CG LYS A 51 -2.187 -0.979 -0.795 1.00 0.00 C ATOM 173 CD LYS A 51 -1.914 -1.929 0.380 1.00 0.00 C ATOM 174 CE LYS A 51 -0.590 -1.540 1.047 1.00 0.00 C ATOM 175 NZ LYS A 51 -0.485 -2.160 2.398 1.00 0.00 N ATOM 0 H LYS A 51 -2.691 -0.890 -4.169 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.959 -3.151 -2.326 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.867 -0.746 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.036 -2.103 -1.071 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.280 -0.846 -1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.471 0.005 -0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.728 -1.876 1.103 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.868 -2.959 0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.246 -1.863 0.426 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.523 -0.455 1.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.418 -1.887 2.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.272 -1.831 2.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.527 -3.195 2.309 1.00 0.00 H new ATOM 189 N ALA A 52 -3.512 -4.577 -3.655 1.00 0.00 N ATOM 190 CA ALA A 52 -4.547 -5.478 -4.227 1.00 0.00 C ATOM 191 C ALA A 52 -5.416 -6.062 -3.121 1.00 0.00 C ATOM 192 O ALA A 52 -5.003 -6.141 -1.980 1.00 0.00 O ATOM 193 CB ALA A 52 -3.838 -6.627 -4.958 1.00 0.00 C ATOM 0 H ALA A 52 -2.584 -4.986 -3.549 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.180 -4.912 -4.911 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.581 -7.300 -5.385 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.215 -6.222 -5.755 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.214 -7.176 -4.253 1.00 0.00 H new ATOM 199 N PHE A 53 -6.610 -6.467 -3.477 1.00 0.00 N ATOM 200 CA PHE A 53 -7.532 -7.055 -2.455 1.00 0.00 C ATOM 201 C PHE A 53 -8.355 -8.187 -3.049 1.00 0.00 C ATOM 202 O PHE A 53 -8.378 -8.383 -4.248 1.00 0.00 O ATOM 203 CB PHE A 53 -8.494 -5.955 -1.979 1.00 0.00 C ATOM 204 CG PHE A 53 -7.707 -4.874 -1.236 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.382 -5.032 0.100 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.317 -3.718 -1.891 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.680 -4.048 0.768 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.615 -2.737 -1.221 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.298 -2.903 0.107 1.00 0.00 C ATOM 0 H PHE A 53 -6.985 -6.417 -4.424 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.937 -7.448 -1.631 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.015 -5.519 -2.831 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.254 -6.381 -1.324 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.679 -5.929 0.623 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.564 -3.583 -2.934 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.430 -4.177 1.811 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.314 -1.839 -1.740 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.749 -2.135 0.631 1.00 0.00 H new ATOM 219 N VAL A 54 -9.021 -8.918 -2.189 1.00 0.00 N ATOM 220 CA VAL A 54 -9.864 -10.060 -2.665 1.00 0.00 C ATOM 221 C VAL A 54 -11.181 -10.113 -1.887 1.00 0.00 C ATOM 222 O VAL A 54 -12.000 -10.983 -2.103 1.00 0.00 O ATOM 223 CB VAL A 54 -9.078 -11.364 -2.416 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.604 -12.466 -3.343 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.597 -11.121 -2.718 1.00 0.00 C ATOM 0 H VAL A 54 -9.018 -8.774 -1.179 1.00 0.00 H new ATOM 0 HA VAL A 54 -10.091 -9.935 -3.724 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.202 -11.671 -1.378 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.048 -13.387 -3.166 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.662 -12.637 -3.142 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -9.477 -12.159 -4.381 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.035 -12.039 -2.544 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.483 -10.817 -3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.217 -10.334 -2.067 1.00 0.00 H new ATOM 235 N ARG A 55 -11.355 -9.169 -0.990 1.00 0.00 N ATOM 236 CA ARG A 55 -12.608 -9.127 -0.171 1.00 0.00 C ATOM 237 C ARG A 55 -13.191 -7.730 -0.146 1.00 0.00 C ATOM 238 O ARG A 55 -12.478 -6.763 0.038 1.00 0.00 O ATOM 239 CB ARG A 55 -12.246 -9.501 1.272 1.00 0.00 C ATOM 240 CG ARG A 55 -11.861 -10.979 1.330 1.00 0.00 C ATOM 241 CD ARG A 55 -11.821 -11.429 2.793 1.00 0.00 C ATOM 242 NE ARG A 55 -11.485 -12.879 2.847 1.00 0.00 N ATOM 243 CZ ARG A 55 -11.523 -13.502 3.993 1.00 0.00 C ATOM 244 NH1 ARG A 55 -11.560 -12.798 5.091 1.00 0.00 N ATOM 245 NH2 ARG A 55 -11.520 -14.808 4.005 1.00 0.00 N ATOM 0 H ARG A 55 -10.684 -8.427 -0.791 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.334 -9.815 -0.604 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.419 -8.884 1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.091 -9.307 1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.581 -11.577 0.772 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.888 -11.133 0.862 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.080 -10.850 3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.785 -11.248 3.269 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.228 -13.380 1.997 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.559 -11.779 5.044 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.590 -13.267 5.996 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.488 -15.326 3.127 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.549 -15.310 4.892 1.00 0.00 H new ATOM 259 N ASN A 56 -14.476 -7.635 -0.329 1.00 0.00 N ATOM 260 CA ASN A 56 -15.092 -6.298 -0.310 1.00 0.00 C ATOM 261 C ASN A 56 -14.773 -5.624 1.011 1.00 0.00 C ATOM 262 O ASN A 56 -14.148 -6.214 1.868 1.00 0.00 O ATOM 263 CB ASN A 56 -16.621 -6.448 -0.448 1.00 0.00 C ATOM 264 CG ASN A 56 -17.222 -5.111 -0.889 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.517 -4.181 -1.226 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.521 -4.974 -0.900 1.00 0.00 N ATOM 0 H ASN A 56 -15.112 -8.416 -0.488 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.704 -5.697 -1.133 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.858 -7.224 -1.176 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -17.055 -6.759 0.502 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.938 -4.090 -1.191 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -19.118 -5.751 -0.618 1.00 0.00 H new ATOM 273 N HIS A 57 -15.215 -4.418 1.165 1.00 0.00 N ATOM 274 CA HIS A 57 -14.940 -3.695 2.428 1.00 0.00 C ATOM 275 C HIS A 57 -13.472 -3.248 2.470 1.00 0.00 C ATOM 276 O HIS A 57 -13.192 -2.081 2.623 1.00 0.00 O ATOM 277 CB HIS A 57 -15.298 -4.630 3.650 1.00 0.00 C ATOM 278 CG HIS A 57 -14.034 -5.233 4.298 1.00 0.00 C ATOM 279 ND1 HIS A 57 -13.757 -6.450 4.332 1.00 0.00 N ATOM 280 CD2 HIS A 57 -12.999 -4.600 4.958 1.00 0.00 C ATOM 281 CE1 HIS A 57 -12.664 -6.660 4.941 1.00 0.00 C ATOM 282 NE2 HIS A 57 -12.102 -5.534 5.380 1.00 0.00 N ATOM 0 H HIS A 57 -15.755 -3.899 0.472 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.558 -2.799 2.487 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -15.852 -4.059 4.395 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.953 -5.434 3.313 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -12.914 -3.535 5.114 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -12.237 -7.641 5.087 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -11.231 -5.406 5.895 1.00 0.00 H new ATOM 290 N ASP A 58 -12.556 -4.185 2.337 1.00 0.00 N ATOM 291 CA ASP A 58 -11.128 -3.788 2.370 1.00 0.00 C ATOM 292 C ASP A 58 -10.879 -2.705 1.330 1.00 0.00 C ATOM 293 O ASP A 58 -10.052 -1.836 1.512 1.00 0.00 O ATOM 294 CB ASP A 58 -10.268 -5.014 2.035 1.00 0.00 C ATOM 295 CG ASP A 58 -10.342 -6.013 3.190 1.00 0.00 C ATOM 296 OD1 ASP A 58 -9.766 -5.696 4.218 1.00 0.00 O ATOM 297 OD2 ASP A 58 -10.968 -7.039 2.981 1.00 0.00 O ATOM 0 H ASP A 58 -12.739 -5.180 2.211 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.872 -3.408 3.359 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.620 -5.479 1.114 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.234 -4.712 1.865 1.00 0.00 H new ATOM 302 N LEU A 59 -11.613 -2.789 0.254 1.00 0.00 N ATOM 303 CA LEU A 59 -11.464 -1.788 -0.833 1.00 0.00 C ATOM 304 C LEU A 59 -12.129 -0.481 -0.412 1.00 0.00 C ATOM 305 O LEU A 59 -11.711 0.581 -0.803 1.00 0.00 O ATOM 306 CB LEU A 59 -12.175 -2.371 -2.099 1.00 0.00 C ATOM 307 CG LEU A 59 -11.411 -1.993 -3.389 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.406 -0.461 -3.543 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.944 -2.550 -3.345 1.00 0.00 C ATOM 0 H LEU A 59 -12.312 -3.512 0.083 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.414 -1.587 -1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.241 -3.456 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.196 -1.993 -2.153 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.911 -2.439 -4.249 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.868 -0.188 -4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.432 -0.098 -3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.914 -0.010 -2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.422 -2.274 -4.261 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.420 -2.127 -2.488 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.970 -3.636 -3.255 1.00 0.00 H new ATOM 321 N ILE A 60 -13.157 -0.592 0.383 1.00 0.00 N ATOM 322 CA ILE A 60 -13.855 0.632 0.838 1.00 0.00 C ATOM 323 C ILE A 60 -13.027 1.333 1.900 1.00 0.00 C ATOM 324 O ILE A 60 -12.918 2.541 1.917 1.00 0.00 O ATOM 325 CB ILE A 60 -15.198 0.230 1.447 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.945 -0.696 0.489 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.039 1.501 1.665 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.302 -1.091 1.101 1.00 0.00 C ATOM 0 H ILE A 60 -13.538 -1.471 0.732 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.003 1.304 -0.008 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.030 -0.286 2.392 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.098 -0.198 -0.468 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.350 -1.588 0.292 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -17.001 1.230 2.099 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.512 2.174 2.341 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.200 1.999 0.709 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.832 -1.752 0.415 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.138 -1.607 2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.898 -0.195 1.275 1.00 0.00 H new ATOM 340 N ARG A 61 -12.460 0.551 2.770 1.00 0.00 N ATOM 341 CA ARG A 61 -11.631 1.129 3.845 1.00 0.00 C ATOM 342 C ARG A 61 -10.287 1.568 3.268 1.00 0.00 C ATOM 343 O ARG A 61 -9.566 2.338 3.868 1.00 0.00 O ATOM 344 CB ARG A 61 -11.411 0.020 4.918 1.00 0.00 C ATOM 345 CG ARG A 61 -11.253 0.654 6.323 1.00 0.00 C ATOM 346 CD ARG A 61 -9.885 1.372 6.448 1.00 0.00 C ATOM 347 NE ARG A 61 -10.080 2.824 6.176 1.00 0.00 N ATOM 348 CZ ARG A 61 -9.198 3.682 6.608 1.00 0.00 C ATOM 349 NH1 ARG A 61 -8.183 3.978 5.846 1.00 0.00 N ATOM 350 NH2 ARG A 61 -9.364 4.216 7.787 1.00 0.00 N ATOM 0 H ARG A 61 -12.538 -0.466 2.779 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.119 1.996 4.289 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.255 -0.670 4.916 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.523 -0.562 4.672 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -12.060 1.365 6.500 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -11.335 -0.118 7.088 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.472 1.227 7.446 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -9.170 0.948 5.743 1.00 0.00 H new ATOM 0 HE ARG A 61 -10.897 3.144 5.656 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.089 3.541 4.929 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -7.483 4.647 6.166 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.173 3.960 8.353 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.685 4.889 8.142 1.00 0.00 H new ATOM 364 N HIS A 62 -9.985 1.063 2.091 1.00 0.00 N ATOM 365 CA HIS A 62 -8.697 1.424 1.432 1.00 0.00 C ATOM 366 C HIS A 62 -8.877 2.616 0.478 1.00 0.00 C ATOM 367 O HIS A 62 -8.087 3.537 0.483 1.00 0.00 O ATOM 368 CB HIS A 62 -8.211 0.194 0.626 1.00 0.00 C ATOM 369 CG HIS A 62 -7.156 0.627 -0.395 1.00 0.00 C ATOM 370 ND1 HIS A 62 -7.324 1.081 -1.687 1.00 0.00 N flip ATOM 371 CD2 HIS A 62 -5.931 0.696 -0.171 1.00 0.00 C flip ATOM 372 CE1 HIS A 62 -6.106 1.431 -2.192 1.00 0.00 C flip ATOM 373 NE2 HIS A 62 -5.301 1.150 -1.169 1.00 0.00 N flip ATOM 0 H HIS A 62 -10.576 0.419 1.565 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.971 1.708 2.193 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.792 -0.552 1.301 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.053 -0.274 0.116 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -5.466 0.404 0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -5.860 1.831 -3.165 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -4.290 1.286 -1.188 1.00 0.00 H new ATOM 381 N LYS A 63 -9.904 2.568 -0.326 1.00 0.00 N ATOM 382 CA LYS A 63 -10.133 3.687 -1.276 1.00 0.00 C ATOM 383 C LYS A 63 -10.065 5.036 -0.568 1.00 0.00 C ATOM 384 O LYS A 63 -9.761 6.043 -1.178 1.00 0.00 O ATOM 385 CB LYS A 63 -11.532 3.501 -1.932 1.00 0.00 C ATOM 386 CG LYS A 63 -12.668 3.946 -0.956 1.00 0.00 C ATOM 387 CD LYS A 63 -13.084 5.418 -1.243 1.00 0.00 C ATOM 388 CE LYS A 63 -14.196 5.444 -2.302 1.00 0.00 C ATOM 389 NZ LYS A 63 -15.455 4.871 -1.751 1.00 0.00 N ATOM 0 H LYS A 63 -10.586 1.810 -0.365 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.352 3.674 -2.037 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.588 4.084 -2.851 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.673 2.456 -2.208 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -13.531 3.289 -1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.328 3.852 0.075 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.431 5.894 -0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.223 5.988 -1.592 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.369 6.469 -2.631 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.884 4.876 -3.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -16.271 5.283 -2.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -15.454 3.840 -1.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -15.521 5.089 -0.736 1.00 0.00 H new ATOM 403 N LYS A 64 -10.344 5.039 0.704 1.00 0.00 N ATOM 404 CA LYS A 64 -10.295 6.317 1.449 1.00 0.00 C ATOM 405 C LYS A 64 -8.918 6.940 1.320 1.00 0.00 C ATOM 406 O LYS A 64 -8.781 8.147 1.290 1.00 0.00 O ATOM 407 CB LYS A 64 -10.597 6.026 2.933 1.00 0.00 C ATOM 408 CG LYS A 64 -10.828 7.352 3.691 1.00 0.00 C ATOM 409 CD LYS A 64 -11.642 7.078 4.966 1.00 0.00 C ATOM 410 CE LYS A 64 -10.963 5.970 5.774 1.00 0.00 C ATOM 411 NZ LYS A 64 -9.499 6.230 5.884 1.00 0.00 N ATOM 0 H LYS A 64 -10.601 4.218 1.252 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.031 7.012 1.044 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.479 5.391 3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.767 5.480 3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -9.872 7.808 3.948 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -11.358 8.060 3.054 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.717 7.986 5.565 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -12.658 6.783 4.705 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -11.405 5.914 6.769 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -11.133 5.006 5.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -9.178 6.004 6.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -8.988 5.635 5.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -9.308 7.232 5.681 1.00 0.00 H new