USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 188 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.32 K(o=-0.32,f=-1.5) USER MOD Single : A 17 HIS : no HD1:sc= -0.803 X(o=-0.8,f=-0.47) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.15) USER MOD Single : A 22 ASN : amide:sc= -0.512 K(o=-0.51,f=-2!) USER MOD Single : A 23 HIS : no HE2:sc= -6.19! C(o=-6.2!,f=-9.6!) USER MOD Single : A 24 HIS : no HD1:sc= -0.0463 X(o=-0.046,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 59.007 -2.613 1.157 1.00 0.00 N ATOM 2 CA PHE A 1 59.282 -1.593 2.162 1.00 0.00 C ATOM 3 C PHE A 1 58.384 -0.378 1.952 1.00 0.00 C ATOM 4 O PHE A 1 57.673 0.044 2.864 1.00 0.00 O ATOM 5 CB PHE A 1 60.749 -1.165 2.085 1.00 0.00 C ATOM 6 CG PHE A 1 61.038 -0.158 3.174 1.00 0.00 C ATOM 7 CD1 PHE A 1 60.788 1.213 2.950 1.00 0.00 C ATOM 8 CD2 PHE A 1 61.559 -0.587 4.415 1.00 0.00 C ATOM 9 CE1 PHE A 1 61.058 2.156 3.966 1.00 0.00 C ATOM 10 CE2 PHE A 1 61.828 0.356 5.431 1.00 0.00 C ATOM 11 CZ PHE A 1 61.578 1.727 5.207 1.00 0.00 C ATOM 0 H1 PHE A 1 59.627 -3.433 1.315 1.00 0.00 H new ATOM 0 H2 PHE A 1 58.013 -2.912 1.229 1.00 0.00 H new ATOM 0 H3 PHE A 1 59.184 -2.223 0.209 1.00 0.00 H new ATOM 0 HA PHE A 1 59.078 -2.016 3.146 1.00 0.00 H new ATOM 0 HB2 PHE A 1 61.399 -2.033 2.196 1.00 0.00 H new ATOM 0 HB3 PHE A 1 60.961 -0.731 1.108 1.00 0.00 H new ATOM 0 HD1 PHE A 1 60.390 1.541 2.001 1.00 0.00 H new ATOM 0 HD2 PHE A 1 61.751 -1.636 4.587 1.00 0.00 H new ATOM 0 HE1 PHE A 1 60.867 3.205 3.794 1.00 0.00 H new ATOM 0 HE2 PHE A 1 62.225 0.028 6.380 1.00 0.00 H new ATOM 0 HZ PHE A 1 61.784 2.448 5.984 1.00 0.00 H new ATOM 23 N LEU A 2 58.426 0.181 0.747 1.00 0.00 N ATOM 24 CA LEU A 2 57.613 1.351 0.429 1.00 0.00 C ATOM 25 C LEU A 2 56.155 1.116 0.825 1.00 0.00 C ATOM 26 O LEU A 2 55.806 0.064 1.360 1.00 0.00 O ATOM 27 CB LEU A 2 57.717 1.683 -1.075 1.00 0.00 C ATOM 28 CG LEU A 2 57.779 0.398 -1.914 1.00 0.00 C ATOM 29 CD1 LEU A 2 56.596 -0.519 -1.574 1.00 0.00 C ATOM 30 CD2 LEU A 2 57.723 0.771 -3.399 1.00 0.00 C ATOM 0 H LEU A 2 59.009 -0.153 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 2 57.991 2.200 0.999 1.00 0.00 H new ATOM 0 HB2 LEU A 2 56.858 2.281 -1.380 1.00 0.00 H new ATOM 0 HB3 LEU A 2 58.606 2.286 -1.258 1.00 0.00 H new ATOM 0 HG LEU A 2 58.707 -0.130 -1.694 1.00 0.00 H new ATOM 0 HD11 LEU A 2 56.653 -1.426 -2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 2 56.632 -0.783 -0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 2 55.661 -0.001 -1.787 1.00 0.00 H new ATOM 0 HD21 LEU A 2 57.766 -0.135 -4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 2 56.793 1.301 -3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 2 58.569 1.412 -3.645 1.00 0.00 H new ATOM 42 N GLY A 3 55.310 2.107 0.556 1.00 0.00 N ATOM 43 CA GLY A 3 53.901 2.003 0.883 1.00 0.00 C ATOM 44 C GLY A 3 53.177 3.318 0.675 1.00 0.00 C ATOM 45 O GLY A 3 52.134 3.568 1.280 1.00 0.00 O ATOM 0 H GLY A 3 55.580 2.986 0.114 1.00 0.00 H new ATOM 0 HA2 GLY A 3 53.440 1.233 0.265 1.00 0.00 H new ATOM 0 HA3 GLY A 3 53.791 1.687 1.920 1.00 0.00 H new ATOM 49 N ALA A 4 53.736 4.161 -0.190 1.00 0.00 N ATOM 50 CA ALA A 4 53.138 5.461 -0.480 1.00 0.00 C ATOM 51 C ALA A 4 53.665 6.002 -1.804 1.00 0.00 C ATOM 52 O ALA A 4 53.186 7.020 -2.305 1.00 0.00 O ATOM 53 CB ALA A 4 53.456 6.436 0.643 1.00 0.00 C ATOM 0 H ALA A 4 54.598 3.968 -0.700 1.00 0.00 H new ATOM 0 HA ALA A 4 52.057 5.343 -0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 4 53.008 7.405 0.422 1.00 0.00 H new ATOM 0 HB2 ALA A 4 53.052 6.055 1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 4 54.537 6.548 0.732 1.00 0.00 H new ATOM 59 N LEU A 5 54.652 5.313 -2.366 1.00 0.00 N ATOM 60 CA LEU A 5 55.238 5.730 -3.636 1.00 0.00 C ATOM 61 C LEU A 5 55.704 7.182 -3.564 1.00 0.00 C ATOM 62 O LEU A 5 55.891 7.834 -4.590 1.00 0.00 O ATOM 63 CB LEU A 5 54.209 5.569 -4.762 1.00 0.00 C ATOM 64 CG LEU A 5 53.469 4.235 -4.607 1.00 0.00 C ATOM 65 CD1 LEU A 5 52.515 4.049 -5.790 1.00 0.00 C ATOM 66 CD2 LEU A 5 54.477 3.078 -4.572 1.00 0.00 C ATOM 0 H LEU A 5 55.061 4.469 -1.966 1.00 0.00 H new ATOM 0 HA LEU A 5 56.102 5.099 -3.842 1.00 0.00 H new ATOM 0 HB2 LEU A 5 53.498 6.394 -4.737 1.00 0.00 H new ATOM 0 HB3 LEU A 5 54.708 5.608 -5.730 1.00 0.00 H new ATOM 0 HG LEU A 5 52.904 4.241 -3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 5 51.986 3.102 -5.685 1.00 0.00 H new ATOM 0 HD12 LEU A 5 51.795 4.867 -5.809 1.00 0.00 H new ATOM 0 HD13 LEU A 5 53.084 4.046 -6.719 1.00 0.00 H new ATOM 0 HD21 LEU A 5 53.944 2.134 -4.462 1.00 0.00 H new ATOM 0 HD22 LEU A 5 55.049 3.065 -5.500 1.00 0.00 H new ATOM 0 HD23 LEU A 5 55.155 3.212 -3.729 1.00 0.00 H new ATOM 78 N ILE A 6 55.889 7.682 -2.345 1.00 0.00 N ATOM 79 CA ILE A 6 56.334 9.061 -2.154 1.00 0.00 C ATOM 80 C ILE A 6 55.474 10.011 -2.946 1.00 0.00 C ATOM 81 O ILE A 6 54.248 9.906 -2.896 1.00 0.00 O ATOM 82 CB ILE A 6 57.830 9.242 -2.531 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.597 7.958 -2.176 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.434 10.434 -1.763 1.00 0.00 C ATOM 85 CD1 ILE A 6 60.092 8.150 -2.454 1.00 0.00 C ATOM 0 H ILE A 6 55.740 7.159 -1.482 1.00 0.00 H new ATOM 0 HA ILE A 6 56.231 9.293 -1.094 1.00 0.00 H new ATOM 0 HB ILE A 6 57.909 9.438 -3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.442 7.710 -1.126 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.214 7.122 -2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.483 10.549 -2.037 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.890 11.344 -2.017 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.357 10.253 -0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.630 7.236 -2.200 1.00 0.00 H new ATOM 0 HD12 ILE A 6 60.240 8.376 -3.510 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.472 8.974 -1.850 1.00 0.00 H new ATOM 97 N LYS A 7 56.088 11.053 -3.538 1.00 0.00 N ATOM 98 CA LYS A 7 55.274 12.113 -4.139 1.00 0.00 C ATOM 99 C LYS A 7 54.352 12.507 -2.994 1.00 0.00 C ATOM 100 O LYS A 7 53.197 12.905 -3.132 1.00 0.00 O ATOM 101 CB LYS A 7 54.486 11.614 -5.355 1.00 0.00 C ATOM 102 CG LYS A 7 55.457 11.036 -6.388 1.00 0.00 C ATOM 103 CD LYS A 7 54.698 10.704 -7.675 1.00 0.00 C ATOM 104 CE LYS A 7 55.684 10.218 -8.737 1.00 0.00 C ATOM 105 NZ LYS A 7 54.934 9.767 -9.944 1.00 0.00 N ATOM 0 H LYS A 7 57.098 11.178 -3.610 1.00 0.00 H new ATOM 0 HA LYS A 7 55.866 12.942 -4.526 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.768 10.853 -5.049 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.916 12.433 -5.794 1.00 0.00 H new ATOM 0 HG2 LYS A 7 56.251 11.753 -6.597 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.933 10.139 -5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 7 53.949 9.936 -7.480 1.00 0.00 H new ATOM 0 HD3 LYS A 7 54.166 11.585 -8.034 1.00 0.00 H new ATOM 0 HE2 LYS A 7 56.373 11.020 -9.003 1.00 0.00 H new ATOM 0 HE3 LYS A 7 56.285 9.399 -8.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.605 9.436 -10.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.294 8.990 -9.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.379 10.560 -10.324 1.00 0.00 H new ATOM 119 N GLY A 8 54.961 12.212 -1.851 1.00 0.00 N ATOM 120 CA GLY A 8 54.410 12.301 -0.541 1.00 0.00 C ATOM 121 C GLY A 8 52.932 11.983 -0.518 1.00 0.00 C ATOM 122 O GLY A 8 52.092 12.831 -0.812 1.00 0.00 O ATOM 0 H GLY A 8 55.926 11.881 -1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.938 11.614 0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.569 13.306 -0.150 1.00 0.00 H new ATOM 126 N ALA A 9 52.628 10.733 -0.177 1.00 0.00 N ATOM 127 CA ALA A 9 51.257 10.248 -0.115 1.00 0.00 C ATOM 128 C ALA A 9 50.462 10.763 -1.303 1.00 0.00 C ATOM 129 O ALA A 9 49.330 11.214 -1.144 1.00 0.00 O ATOM 130 CB ALA A 9 50.605 10.692 1.185 1.00 0.00 C ATOM 0 H ALA A 9 53.327 10.030 0.064 1.00 0.00 H new ATOM 0 HA ALA A 9 51.268 9.159 -0.149 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.580 10.324 1.222 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.165 10.290 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.602 11.781 1.237 1.00 0.00 H new ATOM 136 N ILE A 10 51.085 10.703 -2.486 1.00 0.00 N ATOM 137 CA ILE A 10 50.465 11.179 -3.727 1.00 0.00 C ATOM 138 C ILE A 10 49.637 12.439 -3.463 1.00 0.00 C ATOM 139 O ILE A 10 50.172 13.547 -3.440 1.00 0.00 O ATOM 140 CB ILE A 10 49.573 10.077 -4.394 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.957 9.175 -3.307 1.00 0.00 C ATOM 142 CG2 ILE A 10 50.416 9.207 -5.344 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.052 8.104 -3.946 1.00 0.00 C ATOM 0 H ILE A 10 52.025 10.326 -2.609 1.00 0.00 H new ATOM 0 HA ILE A 10 51.270 11.419 -4.421 1.00 0.00 H new ATOM 0 HB ILE A 10 48.783 10.570 -4.960 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.749 8.695 -2.732 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.378 9.780 -2.609 1.00 0.00 H new ATOM 0 HG21 ILE A 10 49.782 8.446 -5.799 1.00 0.00 H new ATOM 0 HG22 ILE A 10 50.848 9.834 -6.124 1.00 0.00 H new ATOM 0 HG23 ILE A 10 51.215 8.724 -4.782 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.625 7.475 -3.165 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.249 8.590 -4.500 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.641 7.488 -4.626 1.00 0.00 H new ATOM 155 N HIS A 11 48.339 12.266 -3.262 1.00 0.00 N ATOM 156 CA HIS A 11 47.470 13.399 -2.999 1.00 0.00 C ATOM 157 C HIS A 11 47.990 14.227 -1.828 1.00 0.00 C ATOM 158 O HIS A 11 47.452 15.296 -1.539 1.00 0.00 O ATOM 159 CB HIS A 11 46.053 12.920 -2.696 1.00 0.00 C ATOM 160 CG HIS A 11 46.067 12.053 -1.468 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.248 10.680 -1.536 1.00 0.00 N ATOM 162 CD2 HIS A 11 45.926 12.347 -0.135 1.00 0.00 C ATOM 163 CE1 HIS A 11 46.211 10.203 -0.278 1.00 0.00 C ATOM 164 NE2 HIS A 11 46.017 11.178 0.615 1.00 0.00 N ATOM 0 H HIS A 11 47.870 11.361 -3.276 1.00 0.00 H new ATOM 0 HA HIS A 11 47.458 14.026 -3.891 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.394 13.775 -2.543 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.658 12.361 -3.544 1.00 0.00 H new ATOM 0 HD2 HIS A 11 45.768 13.335 0.271 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.324 9.160 -0.022 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.950 11.085 1.629 1.00 0.00 H new ATOM 172 N GLY A 12 49.044 13.753 -1.157 1.00 0.00 N ATOM 173 CA GLY A 12 49.591 14.507 -0.047 1.00 0.00 C ATOM 174 C GLY A 12 50.082 15.857 -0.519 1.00 0.00 C ATOM 175 O GLY A 12 50.487 16.706 0.274 1.00 0.00 O ATOM 0 H GLY A 12 49.519 12.874 -1.362 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.830 14.638 0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 12 50.412 13.953 0.408 1.00 0.00 H new ATOM 179 N GLY A 13 50.032 16.044 -1.834 1.00 0.00 N ATOM 180 CA GLY A 13 50.460 17.283 -2.447 1.00 0.00 C ATOM 181 C GLY A 13 50.065 17.332 -3.910 1.00 0.00 C ATOM 182 O GLY A 13 49.937 18.408 -4.495 1.00 0.00 O ATOM 0 H GLY A 13 49.696 15.343 -2.495 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.016 18.126 -1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.541 17.383 -2.355 1.00 0.00 H new ATOM 186 N ARG A 14 49.864 16.156 -4.502 1.00 0.00 N ATOM 187 CA ARG A 14 49.476 16.070 -5.905 1.00 0.00 C ATOM 188 C ARG A 14 48.069 16.626 -6.096 1.00 0.00 C ATOM 189 O ARG A 14 47.763 17.213 -7.135 1.00 0.00 O ATOM 190 CB ARG A 14 49.541 14.608 -6.373 1.00 0.00 C ATOM 191 CG ARG A 14 49.047 14.472 -7.826 1.00 0.00 C ATOM 192 CD ARG A 14 49.846 15.395 -8.759 1.00 0.00 C ATOM 193 NE ARG A 14 49.765 14.876 -10.154 1.00 0.00 N ATOM 194 CZ ARG A 14 50.487 13.848 -10.514 1.00 0.00 C ATOM 195 NH1 ARG A 14 51.111 13.141 -9.611 1.00 0.00 N ATOM 196 NH2 ARG A 14 50.586 13.529 -11.775 1.00 0.00 N ATOM 0 H ARG A 14 49.963 15.255 -4.034 1.00 0.00 H new ATOM 0 HA ARG A 14 50.167 16.664 -6.504 1.00 0.00 H new ATOM 0 HB2 ARG A 14 50.565 14.243 -6.298 1.00 0.00 H new ATOM 0 HB3 ARG A 14 48.932 13.985 -5.718 1.00 0.00 H new ATOM 0 HG2 ARG A 14 49.149 13.438 -8.155 1.00 0.00 H new ATOM 0 HG3 ARG A 14 47.987 14.721 -7.880 1.00 0.00 H new ATOM 0 HD2 ARG A 14 49.450 16.409 -8.713 1.00 0.00 H new ATOM 0 HD3 ARG A 14 50.886 15.444 -8.437 1.00 0.00 H new ATOM 0 HE ARG A 14 49.145 15.324 -10.829 1.00 0.00 H new ATOM 0 HH11 ARG A 14 51.035 13.391 -8.625 1.00 0.00 H new ATOM 0 HH12 ARG A 14 51.675 12.338 -9.891 1.00 0.00 H new ATOM 0 HH21 ARG A 14 50.100 14.082 -12.481 1.00 0.00 H new ATOM 0 HH22 ARG A 14 51.150 12.726 -12.055 1.00 0.00 H new ATOM 210 N PHE A 15 47.214 16.442 -5.086 1.00 0.00 N ATOM 211 CA PHE A 15 45.835 16.934 -5.148 1.00 0.00 C ATOM 212 C PHE A 15 45.772 18.317 -5.795 1.00 0.00 C ATOM 213 O PHE A 15 44.877 18.600 -6.592 1.00 0.00 O ATOM 214 CB PHE A 15 45.248 17.007 -3.737 1.00 0.00 C ATOM 215 CG PHE A 15 43.809 17.465 -3.811 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.493 18.833 -3.653 1.00 0.00 C ATOM 217 CD2 PHE A 15 42.781 16.524 -4.034 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.148 19.259 -3.721 1.00 0.00 C ATOM 219 CE2 PHE A 15 41.436 16.952 -4.102 1.00 0.00 C ATOM 220 CZ PHE A 15 41.119 18.318 -3.945 1.00 0.00 C ATOM 0 H PHE A 15 47.451 15.958 -4.220 1.00 0.00 H new ATOM 0 HA PHE A 15 45.255 16.240 -5.756 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.305 16.030 -3.257 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.829 17.697 -3.125 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.280 19.553 -3.480 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.022 15.478 -4.153 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.906 20.305 -3.602 1.00 0.00 H new ATOM 0 HE2 PHE A 15 40.649 16.232 -4.274 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.091 18.644 -3.996 1.00 0.00 H new ATOM 230 N ILE A 16 46.733 19.176 -5.450 1.00 0.00 N ATOM 231 CA ILE A 16 46.781 20.527 -6.009 1.00 0.00 C ATOM 232 C ILE A 16 47.442 20.494 -7.391 1.00 0.00 C ATOM 233 O ILE A 16 46.755 20.543 -8.411 1.00 0.00 O ATOM 234 CB ILE A 16 47.557 21.487 -5.069 1.00 0.00 C ATOM 235 CG1 ILE A 16 47.214 21.143 -3.611 1.00 0.00 C ATOM 236 CG2 ILE A 16 47.155 22.939 -5.363 1.00 0.00 C ATOM 237 CD1 ILE A 16 47.877 22.147 -2.656 1.00 0.00 C ATOM 0 H ILE A 16 47.482 18.962 -4.792 1.00 0.00 H new ATOM 0 HA ILE A 16 45.761 20.898 -6.107 1.00 0.00 H new ATOM 0 HB ILE A 16 48.629 21.375 -5.234 1.00 0.00 H new ATOM 0 HG12 ILE A 16 46.133 21.157 -3.471 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.552 20.133 -3.379 1.00 0.00 H new ATOM 0 HG21 ILE A 16 47.702 23.609 -4.700 1.00 0.00 H new ATOM 0 HG22 ILE A 16 47.392 23.179 -6.399 1.00 0.00 H new ATOM 0 HG23 ILE A 16 46.084 23.061 -5.198 1.00 0.00 H new ATOM 0 HD11 ILE A 16 47.625 21.891 -1.627 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.959 22.112 -2.785 1.00 0.00 H new ATOM 0 HD13 ILE A 16 47.518 23.152 -2.878 1.00 0.00 H new ATOM 249 N HIS A 17 48.772 20.396 -7.426 1.00 0.00 N ATOM 250 CA HIS A 17 49.487 20.341 -8.693 1.00 0.00 C ATOM 251 C HIS A 17 50.937 19.970 -8.434 1.00 0.00 C ATOM 252 O HIS A 17 51.841 20.774 -8.659 1.00 0.00 O ATOM 253 CB HIS A 17 49.414 21.694 -9.404 1.00 0.00 C ATOM 254 CG HIS A 17 50.161 21.615 -10.708 1.00 0.00 C ATOM 255 ND1 HIS A 17 49.679 20.901 -11.794 1.00 0.00 N ATOM 256 CD2 HIS A 17 51.356 22.155 -11.114 1.00 0.00 C ATOM 257 CE1 HIS A 17 50.574 21.028 -12.791 1.00 0.00 C ATOM 258 NE2 HIS A 17 51.615 21.783 -12.431 1.00 0.00 N ATOM 0 H HIS A 17 49.367 20.354 -6.598 1.00 0.00 H new ATOM 0 HA HIS A 17 49.025 19.589 -9.333 1.00 0.00 H new ATOM 0 HB2 HIS A 17 48.374 21.967 -9.584 1.00 0.00 H new ATOM 0 HB3 HIS A 17 49.843 22.472 -8.773 1.00 0.00 H new ATOM 0 HD2 HIS A 17 51.998 22.774 -10.505 1.00 0.00 H new ATOM 0 HE1 HIS A 17 50.464 20.574 -13.765 1.00 0.00 H new ATOM 0 HE2 HIS A 17 52.425 22.033 -12.998 1.00 0.00 H new ATOM 266 N GLY A 18 51.150 18.758 -7.929 1.00 0.00 N ATOM 267 CA GLY A 18 52.489 18.315 -7.614 1.00 0.00 C ATOM 268 C GLY A 18 53.079 19.170 -6.544 1.00 0.00 C ATOM 269 O GLY A 18 54.129 19.756 -6.701 1.00 0.00 O ATOM 0 H GLY A 18 50.416 18.077 -7.734 1.00 0.00 H new ATOM 0 HA2 GLY A 18 52.468 17.275 -7.288 1.00 0.00 H new ATOM 0 HA3 GLY A 18 53.113 18.356 -8.507 1.00 0.00 H new ATOM 273 N MET A 19 52.391 19.249 -5.443 1.00 0.00 N ATOM 274 CA MET A 19 52.862 20.040 -4.328 1.00 0.00 C ATOM 275 C MET A 19 53.407 21.363 -4.731 1.00 0.00 C ATOM 276 O MET A 19 54.157 21.980 -3.973 1.00 0.00 O ATOM 277 CB MET A 19 53.891 19.225 -3.529 1.00 0.00 C ATOM 278 CG MET A 19 54.170 19.861 -2.151 1.00 0.00 C ATOM 279 SD MET A 19 54.753 18.582 -1.008 1.00 0.00 S ATOM 280 CE MET A 19 54.986 19.652 0.433 1.00 0.00 C ATOM 0 H MET A 19 51.500 18.778 -5.286 1.00 0.00 H new ATOM 0 HA MET A 19 52.003 20.267 -3.697 1.00 0.00 H new ATOM 0 HB2 MET A 19 53.525 18.207 -3.394 1.00 0.00 H new ATOM 0 HB3 MET A 19 54.821 19.157 -4.094 1.00 0.00 H new ATOM 0 HG2 MET A 19 54.918 20.648 -2.246 1.00 0.00 H new ATOM 0 HG3 MET A 19 53.264 20.327 -1.762 1.00 0.00 H new ATOM 0 HE1 MET A 19 55.349 19.058 1.272 1.00 0.00 H new ATOM 0 HE2 MET A 19 55.713 20.428 0.196 1.00 0.00 H new ATOM 0 HE3 MET A 19 54.036 20.114 0.700 1.00 0.00 H new ATOM 290 N ILE A 20 53.097 21.783 -5.950 1.00 0.00 N ATOM 291 CA ILE A 20 53.667 23.014 -6.459 1.00 0.00 C ATOM 292 C ILE A 20 55.190 22.825 -6.414 1.00 0.00 C ATOM 293 O ILE A 20 55.952 23.638 -6.938 1.00 0.00 O ATOM 294 CB ILE A 20 53.231 24.262 -5.629 1.00 0.00 C ATOM 295 CG1 ILE A 20 51.829 24.706 -6.074 1.00 0.00 C ATOM 296 CG2 ILE A 20 54.210 25.427 -5.848 1.00 0.00 C ATOM 297 CD1 ILE A 20 50.851 23.536 -5.963 1.00 0.00 C ATOM 0 H ILE A 20 52.467 21.299 -6.590 1.00 0.00 H new ATOM 0 HA ILE A 20 53.313 23.206 -7.472 1.00 0.00 H new ATOM 0 HB ILE A 20 53.227 23.991 -4.573 1.00 0.00 H new ATOM 0 HG12 ILE A 20 51.488 25.536 -5.455 1.00 0.00 H new ATOM 0 HG13 ILE A 20 51.862 25.067 -7.102 1.00 0.00 H new ATOM 0 HG21 ILE A 20 53.889 26.287 -5.261 1.00 0.00 H new ATOM 0 HG22 ILE A 20 55.210 25.126 -5.534 1.00 0.00 H new ATOM 0 HG23 ILE A 20 54.227 25.694 -6.905 1.00 0.00 H new ATOM 0 HD11 ILE A 20 49.860 23.859 -6.280 1.00 0.00 H new ATOM 0 HD12 ILE A 20 51.188 22.719 -6.601 1.00 0.00 H new ATOM 0 HD13 ILE A 20 50.808 23.195 -4.929 1.00 0.00 H new ATOM 309 N GLN A 21 55.612 21.709 -5.771 1.00 0.00 N ATOM 310 CA GLN A 21 57.037 21.375 -5.644 1.00 0.00 C ATOM 311 C GLN A 21 57.358 20.138 -6.476 1.00 0.00 C ATOM 312 O GLN A 21 58.408 20.077 -7.116 1.00 0.00 O ATOM 313 CB GLN A 21 57.412 21.131 -4.179 1.00 0.00 C ATOM 314 CG GLN A 21 57.285 22.439 -3.391 1.00 0.00 C ATOM 315 CD GLN A 21 58.417 23.390 -3.786 1.00 0.00 C ATOM 316 OE1 GLN A 21 58.192 24.368 -4.471 1.00 0.00 O ATOM 317 NE2 GLN A 21 59.632 23.141 -3.382 1.00 0.00 N ATOM 0 H GLN A 21 54.983 21.033 -5.337 1.00 0.00 H new ATOM 0 HA GLN A 21 57.621 22.218 -6.012 1.00 0.00 H new ATOM 0 HB2 GLN A 21 56.761 20.371 -3.748 1.00 0.00 H new ATOM 0 HB3 GLN A 21 58.432 20.752 -4.112 1.00 0.00 H new ATOM 0 HG2 GLN A 21 56.320 22.904 -3.592 1.00 0.00 H new ATOM 0 HG3 GLN A 21 57.324 22.236 -2.321 1.00 0.00 H new ATOM 0 HE21 GLN A 21 59.820 22.320 -2.807 1.00 0.00 H new ATOM 0 HE22 GLN A 21 60.394 23.768 -3.641 1.00 0.00 H new ATOM 326 N ASN A 22 56.435 19.168 -6.515 1.00 0.00 N ATOM 327 CA ASN A 22 56.638 17.988 -7.326 1.00 0.00 C ATOM 328 C ASN A 22 56.204 18.345 -8.730 1.00 0.00 C ATOM 329 O ASN A 22 56.738 17.832 -9.714 1.00 0.00 O ATOM 330 CB ASN A 22 55.803 16.818 -6.796 1.00 0.00 C ATOM 331 CG ASN A 22 56.432 16.282 -5.507 1.00 0.00 C ATOM 332 OD1 ASN A 22 57.535 16.651 -5.156 1.00 0.00 O ATOM 333 ND2 ASN A 22 55.771 15.421 -4.783 1.00 0.00 N ATOM 0 H ASN A 22 55.556 19.187 -5.998 1.00 0.00 H new ATOM 0 HA ASN A 22 57.683 17.678 -7.303 1.00 0.00 H new ATOM 0 HB2 ASN A 22 54.781 17.144 -6.606 1.00 0.00 H new ATOM 0 HB3 ASN A 22 55.751 16.027 -7.544 1.00 0.00 H new ATOM 0 HD21 ASN A 22 56.180 15.058 -3.922 1.00 0.00 H new ATOM 0 HD22 ASN A 22 54.845 15.111 -5.078 1.00 0.00 H new ATOM 340 N HIS A 23 55.219 19.248 -8.805 1.00 0.00 N ATOM 341 CA HIS A 23 54.700 19.697 -10.100 1.00 0.00 C ATOM 342 C HIS A 23 54.541 18.520 -11.065 1.00 0.00 C ATOM 343 O HIS A 23 54.403 17.374 -10.637 1.00 0.00 O ATOM 344 CB HIS A 23 55.640 20.747 -10.702 1.00 0.00 C ATOM 345 CG HIS A 23 56.968 20.119 -11.025 1.00 0.00 C ATOM 346 ND1 HIS A 23 57.956 19.949 -10.068 1.00 0.00 N ATOM 347 CD2 HIS A 23 57.487 19.617 -12.195 1.00 0.00 C ATOM 348 CE1 HIS A 23 59.008 19.366 -10.671 1.00 0.00 C ATOM 349 NE2 HIS A 23 58.775 19.141 -11.966 1.00 0.00 N ATOM 0 H HIS A 23 54.771 19.677 -7.995 1.00 0.00 H new ATOM 0 HA HIS A 23 53.717 20.141 -9.941 1.00 0.00 H new ATOM 0 HB2 HIS A 23 55.198 21.169 -11.605 1.00 0.00 H new ATOM 0 HB3 HIS A 23 55.778 21.570 -10.000 1.00 0.00 H new ATOM 0 HD1 HIS A 23 57.896 20.217 -9.086 1.00 0.00 H new ATOM 0 HD2 HIS A 23 56.974 19.595 -13.145 1.00 0.00 H new ATOM 0 HE1 HIS A 23 59.929 19.111 -10.168 1.00 0.00 H new ATOM 357 N HIS A 24 54.562 18.808 -12.362 1.00 0.00 N ATOM 358 CA HIS A 24 54.419 17.760 -13.369 1.00 0.00 C ATOM 359 C HIS A 24 53.149 16.950 -13.121 1.00 0.00 C ATOM 360 O HIS A 24 52.215 17.424 -12.474 1.00 0.00 O ATOM 361 CB HIS A 24 55.634 16.832 -13.335 1.00 0.00 C ATOM 362 CG HIS A 24 55.494 15.780 -14.401 1.00 0.00 C ATOM 363 ND1 HIS A 24 55.934 15.980 -15.699 1.00 0.00 N ATOM 364 CD2 HIS A 24 54.962 14.514 -14.374 1.00 0.00 C ATOM 365 CE1 HIS A 24 55.663 14.861 -16.396 1.00 0.00 C ATOM 366 NE2 HIS A 24 55.070 13.936 -15.635 1.00 0.00 N ATOM 0 H HIS A 24 54.675 19.749 -12.739 1.00 0.00 H new ATOM 0 HA HIS A 24 54.351 18.231 -14.350 1.00 0.00 H new ATOM 0 HB2 HIS A 24 56.547 17.406 -13.493 1.00 0.00 H new ATOM 0 HB3 HIS A 24 55.719 16.362 -12.355 1.00 0.00 H new ATOM 0 HD2 HIS A 24 54.527 14.040 -13.507 1.00 0.00 H new ATOM 0 HE1 HIS A 24 55.896 14.727 -17.442 1.00 0.00 H new ATOM 0 HE2 HIS A 24 54.762 13.006 -15.918 1.00 0.00 H new TER 374 HIS A 24