USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -112:sc= -0.0167 (180deg=-0.3) USER MOD Single : A 6 LYS NZ :NH3+ -141:sc= -0.0739 (180deg=-1.26!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.1 X(o=-0.1,f=-0.57) USER MOD Single : A 16 SER OG : rot -97:sc= 1.2 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -120:sc= -0.172 (180deg=-0.526) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.869 3.978 10.902 1.00 0.00 N ATOM 2 CA LYS A 1 4.966 2.821 10.629 1.00 0.00 C ATOM 3 C LYS A 1 5.741 1.505 10.731 1.00 0.00 C ATOM 4 O LYS A 1 5.828 0.751 9.782 1.00 0.00 O ATOM 5 CB LYS A 1 4.468 3.038 9.200 1.00 0.00 C ATOM 6 CG LYS A 1 2.984 3.410 9.226 1.00 0.00 C ATOM 7 CD LYS A 1 2.708 4.481 8.170 1.00 0.00 C ATOM 8 CE LYS A 1 1.218 4.832 8.170 1.00 0.00 C ATOM 9 NZ LYS A 1 0.689 4.262 6.900 1.00 0.00 N ATOM 0 H1 LYS A 1 5.329 4.864 10.829 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.265 3.891 11.860 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.643 3.986 10.207 1.00 0.00 H new ATOM 0 HA LYS A 1 4.146 2.761 11.344 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.044 3.829 8.720 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.616 2.133 8.611 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.374 2.528 9.033 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.708 3.779 10.214 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.301 5.371 8.377 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.007 4.121 7.186 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.712 4.405 9.036 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.066 5.911 8.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.329 4.462 6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.185 4.692 6.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.841 3.233 6.891 1.00 0.00 H new ATOM 25 N LEU A 2 6.304 1.219 11.874 1.00 0.00 N ATOM 26 CA LEU A 2 7.071 -0.051 12.030 1.00 0.00 C ATOM 27 C LEU A 2 7.989 -0.265 10.822 1.00 0.00 C ATOM 28 O LEU A 2 8.145 0.605 9.989 1.00 0.00 O ATOM 29 CB LEU A 2 6.007 -1.148 12.096 1.00 0.00 C ATOM 30 CG LEU A 2 5.171 -0.981 13.367 1.00 0.00 C ATOM 31 CD1 LEU A 2 3.823 -0.349 13.013 1.00 0.00 C ATOM 32 CD2 LEU A 2 4.938 -2.351 14.006 1.00 0.00 C ATOM 0 H LEU A 2 6.266 1.809 12.705 1.00 0.00 H new ATOM 0 HA LEU A 2 7.707 -0.045 12.915 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.364 -1.098 11.217 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.482 -2.129 12.088 1.00 0.00 H new ATOM 0 HG LEU A 2 5.701 -0.337 14.068 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.228 -0.230 13.918 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.987 0.627 12.556 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.292 -0.993 12.312 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.343 -2.234 14.911 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.408 -2.994 13.304 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.897 -2.803 14.259 1.00 0.00 H new ATOM 44 N LYS A 3 8.599 -1.415 10.721 1.00 0.00 N ATOM 45 CA LYS A 3 9.507 -1.676 9.564 1.00 0.00 C ATOM 46 C LYS A 3 9.108 -2.973 8.854 1.00 0.00 C ATOM 47 O LYS A 3 9.807 -3.457 7.987 1.00 0.00 O ATOM 48 CB LYS A 3 10.901 -1.813 10.176 1.00 0.00 C ATOM 49 CG LYS A 3 11.468 -0.425 10.481 1.00 0.00 C ATOM 50 CD LYS A 3 12.467 -0.524 11.636 1.00 0.00 C ATOM 51 CE LYS A 3 11.707 -0.676 12.955 1.00 0.00 C ATOM 52 NZ LYS A 3 11.246 0.699 13.295 1.00 0.00 N ATOM 0 H LYS A 3 8.509 -2.183 11.386 1.00 0.00 H new ATOM 0 HA LYS A 3 9.461 -0.880 8.821 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.851 -2.405 11.090 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.560 -2.343 9.488 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.958 -0.018 9.596 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.661 0.260 10.742 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.130 -1.376 11.486 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.094 0.367 11.666 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.865 -1.360 12.849 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.350 -1.081 13.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.750 1.035 14.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.442 1.338 12.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.224 0.685 13.485 1.00 0.00 H new ATOM 66 N LEU A 4 7.991 -3.542 9.216 1.00 0.00 N ATOM 67 CA LEU A 4 7.554 -4.809 8.560 1.00 0.00 C ATOM 68 C LEU A 4 6.097 -4.695 8.108 1.00 0.00 C ATOM 69 O LEU A 4 5.309 -5.602 8.291 1.00 0.00 O ATOM 70 CB LEU A 4 7.692 -5.882 9.640 1.00 0.00 C ATOM 71 CG LEU A 4 6.728 -5.575 10.787 1.00 0.00 C ATOM 72 CD1 LEU A 4 5.738 -6.732 10.946 1.00 0.00 C ATOM 73 CD2 LEU A 4 7.519 -5.400 12.084 1.00 0.00 C ATOM 0 H LEU A 4 7.362 -3.186 9.936 1.00 0.00 H new ATOM 0 HA LEU A 4 8.147 -5.040 7.675 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.475 -6.865 9.221 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.717 -5.912 10.010 1.00 0.00 H new ATOM 0 HG LEU A 4 6.182 -4.658 10.567 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.051 -6.513 11.763 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.174 -6.858 10.022 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.283 -7.650 11.166 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.833 -5.181 12.902 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.065 -6.318 12.304 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.224 -4.576 11.972 1.00 0.00 H new ATOM 85 N PHE A 5 5.727 -3.587 7.524 1.00 0.00 N ATOM 86 CA PHE A 5 4.311 -3.428 7.072 1.00 0.00 C ATOM 87 C PHE A 5 4.209 -2.515 5.847 1.00 0.00 C ATOM 88 O PHE A 5 3.308 -2.640 5.042 1.00 0.00 O ATOM 89 CB PHE A 5 3.582 -2.810 8.266 1.00 0.00 C ATOM 90 CG PHE A 5 2.608 -3.814 8.831 1.00 0.00 C ATOM 91 CD1 PHE A 5 1.512 -4.232 8.067 1.00 0.00 C ATOM 92 CD2 PHE A 5 2.798 -4.328 10.119 1.00 0.00 C ATOM 93 CE1 PHE A 5 0.607 -5.163 8.590 1.00 0.00 C ATOM 94 CE2 PHE A 5 1.894 -5.259 10.644 1.00 0.00 C ATOM 95 CZ PHE A 5 0.799 -5.677 9.878 1.00 0.00 C ATOM 0 H PHE A 5 6.337 -2.790 7.341 1.00 0.00 H new ATOM 0 HA PHE A 5 3.880 -4.382 6.770 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.300 -2.513 9.031 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.054 -1.908 7.957 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.365 -3.836 7.073 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.643 -4.006 10.709 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.239 -5.485 8.000 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.041 -5.654 11.638 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.102 -6.397 10.281 1.00 0.00 H new ATOM 105 N LYS A 6 5.117 -1.602 5.701 1.00 0.00 N ATOM 106 CA LYS A 6 5.068 -0.677 4.530 1.00 0.00 C ATOM 107 C LYS A 6 5.003 -1.468 3.220 1.00 0.00 C ATOM 108 O LYS A 6 4.647 -0.940 2.185 1.00 0.00 O ATOM 109 CB LYS A 6 6.368 0.125 4.607 1.00 0.00 C ATOM 110 CG LYS A 6 7.544 -0.771 4.216 1.00 0.00 C ATOM 111 CD LYS A 6 8.849 0.019 4.333 1.00 0.00 C ATOM 112 CE LYS A 6 8.802 1.225 3.391 1.00 0.00 C ATOM 113 NZ LYS A 6 8.667 0.643 2.028 1.00 0.00 N ATOM 0 H LYS A 6 5.897 -1.450 6.341 1.00 0.00 H new ATOM 0 HA LYS A 6 4.187 -0.036 4.552 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.316 0.986 3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.511 0.511 5.617 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.578 -1.647 4.863 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.416 -1.133 3.196 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.994 0.352 5.361 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.696 -0.619 4.082 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.961 1.878 3.627 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.707 1.827 3.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.244 1.190 1.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.992 -0.345 2.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.670 0.676 1.734 1.00 0.00 H new ATOM 127 N LYS A 7 5.344 -2.727 3.251 1.00 0.00 N ATOM 128 CA LYS A 7 5.302 -3.541 2.001 1.00 0.00 C ATOM 129 C LYS A 7 3.861 -3.874 1.619 1.00 0.00 C ATOM 130 O LYS A 7 3.283 -3.283 0.728 1.00 0.00 O ATOM 131 CB LYS A 7 6.079 -4.817 2.332 1.00 0.00 C ATOM 132 CG LYS A 7 7.442 -4.787 1.635 1.00 0.00 C ATOM 133 CD LYS A 7 7.257 -4.990 0.129 1.00 0.00 C ATOM 134 CE LYS A 7 8.260 -6.033 -0.373 1.00 0.00 C ATOM 135 NZ LYS A 7 8.009 -6.144 -1.839 1.00 0.00 N ATOM 0 H LYS A 7 5.649 -3.227 4.086 1.00 0.00 H new ATOM 0 HA LYS A 7 5.732 -3.007 1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.213 -4.903 3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.514 -5.692 2.010 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.937 -3.835 1.825 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.086 -5.568 2.040 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.239 -5.318 -0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.404 -4.046 -0.397 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.285 -5.722 -0.172 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.114 -6.991 0.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.661 -6.842 -2.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.028 -6.449 -2.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.163 -5.219 -2.289 1.00 0.00 H new ATOM 149 N ILE A 8 3.289 -4.829 2.282 1.00 0.00 N ATOM 150 CA ILE A 8 1.886 -5.240 1.969 1.00 0.00 C ATOM 151 C ILE A 8 0.881 -4.190 2.459 1.00 0.00 C ATOM 152 O ILE A 8 -0.245 -4.138 2.004 1.00 0.00 O ATOM 153 CB ILE A 8 1.688 -6.552 2.730 1.00 0.00 C ATOM 154 CG1 ILE A 8 2.797 -7.540 2.346 1.00 0.00 C ATOM 155 CG2 ILE A 8 0.321 -7.145 2.383 1.00 0.00 C ATOM 156 CD1 ILE A 8 2.497 -8.156 0.975 1.00 0.00 C ATOM 0 H ILE A 8 3.731 -5.353 3.037 1.00 0.00 H new ATOM 0 HA ILE A 8 1.725 -5.346 0.896 1.00 0.00 H new ATOM 0 HB ILE A 8 1.733 -6.361 3.802 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.759 -7.028 2.321 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.873 -8.325 3.098 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.181 -8.080 2.926 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.463 -6.442 2.664 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.269 -7.337 1.311 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.289 -8.856 0.710 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.544 -8.684 1.014 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.444 -7.367 0.225 1.00 0.00 H new ATOM 168 N GLY A 9 1.271 -3.364 3.389 1.00 0.00 N ATOM 169 CA GLY A 9 0.330 -2.331 3.915 1.00 0.00 C ATOM 170 C GLY A 9 -0.074 -1.361 2.803 1.00 0.00 C ATOM 171 O GLY A 9 -1.106 -0.723 2.871 1.00 0.00 O ATOM 0 H GLY A 9 2.200 -3.358 3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.557 -2.813 4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.801 -1.783 4.731 1.00 0.00 H new ATOM 175 N ILE A 10 0.730 -1.235 1.784 1.00 0.00 N ATOM 176 CA ILE A 10 0.388 -0.293 0.680 1.00 0.00 C ATOM 177 C ILE A 10 -0.451 -0.994 -0.391 1.00 0.00 C ATOM 178 O ILE A 10 -0.184 -0.881 -1.571 1.00 0.00 O ATOM 179 CB ILE A 10 1.735 0.137 0.101 1.00 0.00 C ATOM 180 CG1 ILE A 10 2.651 0.602 1.238 1.00 0.00 C ATOM 181 CG2 ILE A 10 1.523 1.283 -0.892 1.00 0.00 C ATOM 182 CD1 ILE A 10 2.206 1.983 1.724 1.00 0.00 C ATOM 0 H ILE A 10 1.607 -1.742 1.667 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.201 0.553 1.034 1.00 0.00 H new ATOM 0 HB ILE A 10 2.196 -0.705 -0.415 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.617 -0.112 2.061 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.684 0.642 0.893 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.484 1.589 -1.305 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.871 0.949 -1.699 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.062 2.128 -0.380 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.859 2.312 2.533 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.262 2.694 0.900 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.179 1.928 2.086 1.00 0.00 H new ATOM 194 N GLY A 11 -1.465 -1.715 0.003 1.00 0.00 N ATOM 195 CA GLY A 11 -2.305 -2.410 -1.012 1.00 0.00 C ATOM 196 C GLY A 11 -3.683 -2.741 -0.429 1.00 0.00 C ATOM 197 O GLY A 11 -4.702 -2.473 -1.037 1.00 0.00 O ATOM 0 H GLY A 11 -1.746 -1.852 0.974 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.418 -1.779 -1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.811 -3.326 -1.337 1.00 0.00 H new ATOM 201 N LYS A 12 -3.728 -3.335 0.731 1.00 0.00 N ATOM 202 CA LYS A 12 -5.046 -3.698 1.332 1.00 0.00 C ATOM 203 C LYS A 12 -5.768 -2.457 1.867 1.00 0.00 C ATOM 204 O LYS A 12 -6.978 -2.361 1.806 1.00 0.00 O ATOM 205 CB LYS A 12 -4.708 -4.656 2.475 1.00 0.00 C ATOM 206 CG LYS A 12 -5.964 -5.434 2.870 1.00 0.00 C ATOM 207 CD LYS A 12 -5.566 -6.740 3.560 1.00 0.00 C ATOM 208 CE LYS A 12 -5.288 -6.475 5.042 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.564 -6.800 5.737 1.00 0.00 N ATOM 0 H LYS A 12 -2.912 -3.585 1.289 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.714 -4.149 0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.921 -5.345 2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.327 -4.099 3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.581 -4.832 3.537 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.565 -5.647 1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.363 -7.476 3.455 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.680 -7.160 3.083 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.470 -7.096 5.407 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.000 -5.437 5.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.452 -6.643 6.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.323 -6.189 5.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.809 -7.796 5.565 1.00 0.00 H new ATOM 223 N PHE A 13 -5.044 -1.512 2.400 1.00 0.00 N ATOM 224 CA PHE A 13 -5.704 -0.288 2.944 1.00 0.00 C ATOM 225 C PHE A 13 -6.346 0.524 1.817 1.00 0.00 C ATOM 226 O PHE A 13 -7.429 1.056 1.961 1.00 0.00 O ATOM 227 CB PHE A 13 -4.578 0.511 3.596 1.00 0.00 C ATOM 228 CG PHE A 13 -5.062 1.074 4.911 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.350 1.614 5.008 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.226 1.051 6.034 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.802 2.132 6.227 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.678 1.570 7.254 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.967 2.110 7.350 1.00 0.00 C ATOM 0 H PHE A 13 -4.028 -1.532 2.483 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.499 -0.533 3.649 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.710 -0.128 3.758 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.260 1.319 2.936 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.995 1.631 4.142 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.233 0.633 5.960 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.796 2.549 6.301 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.033 1.554 8.120 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.316 2.509 8.291 1.00 0.00 H new ATOM 243 N LEU A 14 -5.681 0.629 0.703 1.00 0.00 N ATOM 244 CA LEU A 14 -6.243 1.417 -0.434 1.00 0.00 C ATOM 245 C LEU A 14 -7.566 0.814 -0.921 1.00 0.00 C ATOM 246 O LEU A 14 -8.503 1.525 -1.229 1.00 0.00 O ATOM 247 CB LEU A 14 -5.183 1.330 -1.531 1.00 0.00 C ATOM 248 CG LEU A 14 -4.610 2.722 -1.795 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.203 2.815 -1.204 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.550 2.970 -3.304 1.00 0.00 C ATOM 0 H LEU A 14 -4.771 0.204 0.527 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.461 2.445 -0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.387 0.648 -1.230 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.621 0.926 -2.444 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.248 3.473 -1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.794 3.808 -1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.247 2.639 -0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.563 2.065 -1.669 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.141 3.963 -3.494 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.912 2.220 -3.771 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.554 2.905 -3.724 1.00 0.00 H new ATOM 262 N HIS A 15 -7.650 -0.485 -1.005 1.00 0.00 N ATOM 263 CA HIS A 15 -8.909 -1.122 -1.486 1.00 0.00 C ATOM 264 C HIS A 15 -10.050 -0.882 -0.504 1.00 0.00 C ATOM 265 O HIS A 15 -11.089 -0.352 -0.848 1.00 0.00 O ATOM 266 CB HIS A 15 -8.583 -2.612 -1.574 1.00 0.00 C ATOM 267 CG HIS A 15 -9.489 -3.265 -2.582 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.583 -2.608 -3.122 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.479 -4.513 -3.156 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.181 -3.456 -3.980 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.548 -4.630 -4.039 1.00 0.00 N ATOM 0 H HIS A 15 -6.901 -1.133 -0.761 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.234 -0.711 -2.442 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.541 -2.751 -1.862 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.709 -3.081 -0.598 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.752 -5.286 -2.953 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.065 -3.216 -4.551 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.795 -5.439 -4.609 1.00 0.00 H new ATOM 279 N SER A 16 -9.860 -1.279 0.711 1.00 0.00 N ATOM 280 CA SER A 16 -10.927 -1.094 1.739 1.00 0.00 C ATOM 281 C SER A 16 -11.343 0.374 1.823 1.00 0.00 C ATOM 282 O SER A 16 -12.382 0.707 2.358 1.00 0.00 O ATOM 283 CB SER A 16 -10.302 -1.553 3.055 1.00 0.00 C ATOM 284 OG SER A 16 -8.910 -1.263 3.042 1.00 0.00 O ATOM 0 H SER A 16 -9.008 -1.728 1.048 1.00 0.00 H new ATOM 0 HA SER A 16 -11.827 -1.660 1.498 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.782 -1.049 3.894 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.461 -2.623 3.192 1.00 0.00 H new ATOM 0 HG SER A 16 -8.412 -2.063 2.774 1.00 0.00 H new ATOM 290 N ALA A 17 -10.541 1.251 1.297 1.00 0.00 N ATOM 291 CA ALA A 17 -10.887 2.700 1.339 1.00 0.00 C ATOM 292 C ALA A 17 -11.902 3.031 0.243 1.00 0.00 C ATOM 293 O ALA A 17 -12.820 3.800 0.445 1.00 0.00 O ATOM 294 CB ALA A 17 -9.568 3.432 1.088 1.00 0.00 C ATOM 0 H ALA A 17 -9.658 1.029 0.838 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.338 2.990 2.288 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.740 4.508 1.104 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.852 3.168 1.866 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.171 3.142 0.115 1.00 0.00 H new ATOM 300 N LYS A 18 -11.743 2.455 -0.919 1.00 0.00 N ATOM 301 CA LYS A 18 -12.699 2.739 -2.028 1.00 0.00 C ATOM 302 C LYS A 18 -13.918 1.819 -1.929 1.00 0.00 C ATOM 303 O LYS A 18 -14.824 1.887 -2.734 1.00 0.00 O ATOM 304 CB LYS A 18 -11.916 2.455 -3.311 1.00 0.00 C ATOM 305 CG LYS A 18 -11.783 3.743 -4.127 1.00 0.00 C ATOM 306 CD LYS A 18 -13.069 3.985 -4.920 1.00 0.00 C ATOM 307 CE LYS A 18 -13.616 5.376 -4.594 1.00 0.00 C ATOM 308 NZ LYS A 18 -13.610 6.105 -5.892 1.00 0.00 N ATOM 0 H LYS A 18 -10.994 1.801 -1.148 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.072 3.763 -1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.928 2.063 -3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.426 1.691 -3.899 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.588 4.586 -3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.934 3.669 -4.806 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.871 3.902 -5.989 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.810 3.224 -4.673 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.622 5.317 -4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.995 5.881 -3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.972 7.069 -5.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.638 6.151 -6.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.215 5.605 -6.574 1.00 0.00 H new ATOM 322 N LYS A 19 -13.946 0.956 -0.951 1.00 0.00 N ATOM 323 CA LYS A 19 -15.111 0.034 -0.812 1.00 0.00 C ATOM 324 C LYS A 19 -15.705 0.111 0.599 1.00 0.00 C ATOM 325 O LYS A 19 -16.642 -0.590 0.924 1.00 0.00 O ATOM 326 CB LYS A 19 -14.549 -1.363 -1.086 1.00 0.00 C ATOM 327 CG LYS A 19 -13.502 -1.714 -0.028 1.00 0.00 C ATOM 328 CD LYS A 19 -14.179 -2.396 1.163 1.00 0.00 C ATOM 329 CE LYS A 19 -14.092 -3.916 1.000 1.00 0.00 C ATOM 330 NZ LYS A 19 -15.436 -4.331 0.513 1.00 0.00 N ATOM 0 H LYS A 19 -13.218 0.849 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.917 0.293 -1.499 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.354 -2.098 -1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.102 -1.397 -2.079 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.746 -2.373 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.988 -0.811 0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.697 -2.091 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.222 -2.086 1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.313 -4.192 0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.848 -4.401 1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.861 -4.996 1.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.046 -3.494 0.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.342 -4.794 -0.413 1.00 0.00 H new ATOM 344 N PHE A 20 -15.177 0.960 1.440 1.00 0.00 N ATOM 345 CA PHE A 20 -15.728 1.072 2.822 1.00 0.00 C ATOM 346 C PHE A 20 -15.358 2.428 3.425 1.00 0.00 C ATOM 347 O PHE A 20 -16.142 3.033 4.130 1.00 0.00 O ATOM 348 CB PHE A 20 -15.071 -0.061 3.610 1.00 0.00 C ATOM 349 CG PHE A 20 -16.122 -1.061 4.030 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.299 -0.624 4.653 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.921 -2.427 3.799 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.272 -1.553 5.044 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.894 -3.356 4.191 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.069 -2.918 4.813 1.00 0.00 C ATOM 0 H PHE A 20 -14.392 1.578 1.232 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.815 0.999 2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.312 -0.550 2.999 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.564 0.339 4.488 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.456 0.429 4.832 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.015 -2.765 3.318 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -19.179 -1.216 5.524 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.737 -4.410 4.013 1.00 0.00 H new ATOM 0 HZ PHE A 20 -18.819 -3.634 5.115 1.00 0.00 H new HETATM 364 N NH2 A 21 -14.182 2.935 3.175 1.00 0.00 N TER 367 NH2 A 21