USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=2 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 Set 1.1: A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.0343 X(o=-0.034,f=0) USER MOD Set 2.1: A 17 HIS : no HD1:sc= -0.214 X(o=-0.24,f=-0.31) USER MOD Set 2.2: A 21 GLN : amide:sc= -0.0263 X(o=-0.24,f=-0.19) USER MOD Single : A 1 PHE N :NH3+ 148:sc= 0.904 (180deg=0.298) USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= -0.0135 (180deg=-0.239) USER MOD Single : A 11 HIS : no HD1:sc= -0.54 X(o=-0.54,f=-0.83) USER MOD Single : A 22 ASN : amide:sc= -2.51 K(o=-2.5,f=-6.6!) USER MOD Single : A 23 HIS : no HD1:sc= -0.929 K(o=-0.93,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 60.531 3.039 2.354 1.00 0.00 N ATOM 2 CA PHE A 1 59.332 3.513 1.670 1.00 0.00 C ATOM 3 C PHE A 1 58.410 4.235 2.648 1.00 0.00 C ATOM 4 O PHE A 1 58.143 3.743 3.743 1.00 0.00 O ATOM 5 CB PHE A 1 58.589 2.333 1.040 1.00 0.00 C ATOM 6 CG PHE A 1 59.424 1.747 -0.074 1.00 0.00 C ATOM 7 CD1 PHE A 1 59.239 2.189 -1.403 1.00 0.00 C ATOM 8 CD2 PHE A 1 60.391 0.760 0.213 1.00 0.00 C ATOM 9 CE1 PHE A 1 60.021 1.642 -2.444 1.00 0.00 C ATOM 10 CE2 PHE A 1 61.173 0.213 -0.828 1.00 0.00 C ATOM 11 CZ PHE A 1 60.987 0.654 -2.156 1.00 0.00 C ATOM 0 H1 PHE A 1 60.859 2.158 1.909 1.00 0.00 H new ATOM 0 H2 PHE A 1 61.277 3.760 2.286 1.00 0.00 H new ATOM 0 H3 PHE A 1 60.312 2.861 3.355 1.00 0.00 H new ATOM 0 HA PHE A 1 59.633 4.211 0.888 1.00 0.00 H new ATOM 0 HB2 PHE A 1 58.386 1.573 1.795 1.00 0.00 H new ATOM 0 HB3 PHE A 1 57.625 2.662 0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 1 58.500 2.945 -1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 1 60.533 0.423 1.229 1.00 0.00 H new ATOM 0 HE1 PHE A 1 59.880 1.980 -3.460 1.00 0.00 H new ATOM 0 HE2 PHE A 1 61.913 -0.542 -0.608 1.00 0.00 H new ATOM 0 HZ PHE A 1 61.584 0.235 -2.952 1.00 0.00 H new ATOM 23 N LEU A 2 57.926 5.405 2.242 1.00 0.00 N ATOM 24 CA LEU A 2 57.033 6.193 3.087 1.00 0.00 C ATOM 25 C LEU A 2 55.617 5.621 3.045 1.00 0.00 C ATOM 26 O LEU A 2 54.667 6.316 2.684 1.00 0.00 O ATOM 27 CB LEU A 2 57.020 7.654 2.613 1.00 0.00 C ATOM 28 CG LEU A 2 58.441 8.097 2.245 1.00 0.00 C ATOM 29 CD1 LEU A 2 58.428 9.584 1.881 1.00 0.00 C ATOM 30 CD2 LEU A 2 59.384 7.870 3.435 1.00 0.00 C ATOM 0 H LEU A 2 58.135 5.827 1.338 1.00 0.00 H new ATOM 0 HA LEU A 2 57.396 6.151 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 2 56.362 7.759 1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 2 56.621 8.296 3.398 1.00 0.00 H new ATOM 0 HG LEU A 2 58.792 7.512 1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 2 59.437 9.903 1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 2 57.764 9.745 1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 2 58.074 10.164 2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 2 60.392 8.187 3.166 1.00 0.00 H new ATOM 0 HD22 LEU A 2 59.037 8.450 4.290 1.00 0.00 H new ATOM 0 HD23 LEU A 2 59.394 6.811 3.695 1.00 0.00 H new ATOM 42 N GLY A 3 55.483 4.350 3.414 1.00 0.00 N ATOM 43 CA GLY A 3 54.186 3.702 3.411 1.00 0.00 C ATOM 44 C GLY A 3 53.451 3.915 2.103 1.00 0.00 C ATOM 45 O GLY A 3 52.227 3.797 2.039 1.00 0.00 O ATOM 0 H GLY A 3 56.255 3.756 3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 3 54.313 2.634 3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 3 53.584 4.090 4.233 1.00 0.00 H new ATOM 49 N ALA A 4 54.205 4.232 1.055 1.00 0.00 N ATOM 50 CA ALA A 4 53.614 4.464 -0.258 1.00 0.00 C ATOM 51 C ALA A 4 54.706 4.555 -1.326 1.00 0.00 C ATOM 52 O ALA A 4 55.527 3.648 -1.461 1.00 0.00 O ATOM 53 CB ALA A 4 52.791 5.746 -0.227 1.00 0.00 C ATOM 0 H ALA A 4 55.219 4.334 1.089 1.00 0.00 H new ATOM 0 HA ALA A 4 52.961 3.628 -0.509 1.00 0.00 H new ATOM 0 HB1 ALA A 4 52.350 5.919 -1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 4 51.999 5.652 0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 4 53.435 6.586 0.034 1.00 0.00 H new ATOM 59 N LEU A 5 54.713 5.655 -2.078 1.00 0.00 N ATOM 60 CA LEU A 5 55.710 5.860 -3.129 1.00 0.00 C ATOM 61 C LEU A 5 55.918 7.351 -3.369 1.00 0.00 C ATOM 62 O LEU A 5 55.736 7.843 -4.482 1.00 0.00 O ATOM 63 CB LEU A 5 55.259 5.186 -4.438 1.00 0.00 C ATOM 64 CG LEU A 5 53.815 5.627 -4.822 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.662 5.657 -6.347 1.00 0.00 C ATOM 66 CD2 LEU A 5 52.777 4.645 -4.252 1.00 0.00 C ATOM 0 H LEU A 5 54.041 6.416 -1.980 1.00 0.00 H new ATOM 0 HA LEU A 5 56.649 5.411 -2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 5 55.948 5.445 -5.241 1.00 0.00 H new ATOM 0 HB3 LEU A 5 55.295 4.102 -4.325 1.00 0.00 H new ATOM 0 HG LEU A 5 53.647 6.620 -4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 5 52.649 5.966 -6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 5 54.376 6.363 -6.770 1.00 0.00 H new ATOM 0 HD13 LEU A 5 53.852 4.663 -6.751 1.00 0.00 H new ATOM 0 HD21 LEU A 5 51.775 4.971 -4.532 1.00 0.00 H new ATOM 0 HD22 LEU A 5 52.960 3.649 -4.654 1.00 0.00 H new ATOM 0 HD23 LEU A 5 52.860 4.618 -3.165 1.00 0.00 H new ATOM 78 N ILE A 6 56.295 8.068 -2.313 1.00 0.00 N ATOM 79 CA ILE A 6 56.519 9.508 -2.414 1.00 0.00 C ATOM 80 C ILE A 6 55.347 10.180 -3.076 1.00 0.00 C ATOM 81 O ILE A 6 54.201 9.886 -2.733 1.00 0.00 O ATOM 82 CB ILE A 6 57.835 9.839 -3.168 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.871 8.742 -2.871 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.384 11.205 -2.714 1.00 0.00 C ATOM 85 CD1 ILE A 6 60.212 9.100 -3.520 1.00 0.00 C ATOM 0 H ILE A 6 56.451 7.679 -1.383 1.00 0.00 H new ATOM 0 HA ILE A 6 56.619 9.894 -1.400 1.00 0.00 H new ATOM 0 HB ILE A 6 57.635 9.883 -4.239 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.997 8.631 -1.794 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.518 7.784 -3.251 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.307 11.423 -3.251 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.649 11.981 -2.926 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.585 11.178 -1.643 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.940 8.318 -3.305 1.00 0.00 H new ATOM 0 HD12 ILE A 6 60.082 9.188 -4.599 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.569 10.049 -3.119 1.00 0.00 H new ATOM 97 N LYS A 7 55.612 11.212 -3.898 1.00 0.00 N ATOM 98 CA LYS A 7 54.502 12.027 -4.400 1.00 0.00 C ATOM 99 C LYS A 7 53.781 12.431 -3.122 1.00 0.00 C ATOM 100 O LYS A 7 52.569 12.626 -3.034 1.00 0.00 O ATOM 101 CB LYS A 7 53.588 11.237 -5.341 1.00 0.00 C ATOM 102 CG LYS A 7 54.424 10.616 -6.463 1.00 0.00 C ATOM 103 CD LYS A 7 53.495 10.056 -7.544 1.00 0.00 C ATOM 104 CE LYS A 7 54.332 9.406 -8.647 1.00 0.00 C ATOM 105 NZ LYS A 7 55.065 10.460 -9.402 1.00 0.00 N ATOM 0 H LYS A 7 56.541 11.489 -4.215 1.00 0.00 H new ATOM 0 HA LYS A 7 54.832 12.876 -4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.066 10.457 -4.788 1.00 0.00 H new ATOM 0 HB3 LYS A 7 52.826 11.894 -5.761 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.089 11.365 -6.893 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.055 9.822 -6.064 1.00 0.00 H new ATOM 0 HD2 LYS A 7 52.814 9.324 -7.110 1.00 0.00 H new ATOM 0 HD3 LYS A 7 52.881 10.855 -7.961 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.038 8.698 -8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.688 8.842 -9.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.410 10.067 -10.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.425 11.257 -9.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.872 10.794 -8.837 1.00 0.00 H new ATOM 119 N GLY A 8 54.655 12.397 -2.125 1.00 0.00 N ATOM 120 CA GLY A 8 54.384 12.587 -0.740 1.00 0.00 C ATOM 121 C GLY A 8 53.026 12.052 -0.346 1.00 0.00 C ATOM 122 O GLY A 8 52.057 12.798 -0.211 1.00 0.00 O ATOM 0 H GLY A 8 55.645 12.221 -2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.154 12.090 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.437 13.650 -0.503 1.00 0.00 H new ATOM 126 N ALA A 9 52.971 10.735 -0.176 1.00 0.00 N ATOM 127 CA ALA A 9 51.741 10.060 0.190 1.00 0.00 C ATOM 128 C ALA A 9 50.696 10.273 -0.894 1.00 0.00 C ATOM 129 O ALA A 9 49.753 11.034 -0.702 1.00 0.00 O ATOM 130 CB ALA A 9 51.232 10.581 1.527 1.00 0.00 C ATOM 0 H ALA A 9 53.773 10.114 -0.288 1.00 0.00 H new ATOM 0 HA ALA A 9 51.936 8.992 0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.308 10.066 1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.981 10.399 2.298 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.042 11.652 1.452 1.00 0.00 H new ATOM 136 N ILE A 10 50.893 9.602 -2.034 1.00 0.00 N ATOM 137 CA ILE A 10 49.982 9.716 -3.180 1.00 0.00 C ATOM 138 C ILE A 10 50.071 11.132 -3.768 1.00 0.00 C ATOM 139 O ILE A 10 50.589 11.320 -4.868 1.00 0.00 O ATOM 140 CB ILE A 10 48.499 9.345 -2.783 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.269 7.837 -3.003 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.472 10.141 -3.612 1.00 0.00 C ATOM 143 CD1 ILE A 10 49.236 7.038 -2.126 1.00 0.00 C ATOM 0 H ILE A 10 51.679 8.971 -2.189 1.00 0.00 H new ATOM 0 HA ILE A 10 50.288 9.000 -3.943 1.00 0.00 H new ATOM 0 HB ILE A 10 48.360 9.601 -1.733 1.00 0.00 H new ATOM 0 HG12 ILE A 10 47.239 7.576 -2.758 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.421 7.585 -4.053 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.463 9.858 -3.310 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.616 11.208 -3.442 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.609 9.920 -4.671 1.00 0.00 H new ATOM 0 HD11 ILE A 10 49.073 5.972 -2.282 1.00 0.00 H new ATOM 0 HD12 ILE A 10 50.262 7.291 -2.392 1.00 0.00 H new ATOM 0 HD13 ILE A 10 49.063 7.282 -1.078 1.00 0.00 H new ATOM 155 N HIS A 11 49.570 12.113 -3.031 1.00 0.00 N ATOM 156 CA HIS A 11 49.598 13.502 -3.479 1.00 0.00 C ATOM 157 C HIS A 11 49.559 14.415 -2.266 1.00 0.00 C ATOM 158 O HIS A 11 49.525 15.639 -2.387 1.00 0.00 O ATOM 159 CB HIS A 11 48.398 13.789 -4.383 1.00 0.00 C ATOM 160 CG HIS A 11 48.520 15.175 -4.953 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.743 15.728 -5.301 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.580 16.133 -5.244 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.509 16.965 -5.776 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.207 17.263 -5.763 1.00 0.00 N ATOM 0 H HIS A 11 49.138 11.974 -2.118 1.00 0.00 H new ATOM 0 HA HIS A 11 50.512 13.681 -4.046 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.352 13.056 -5.188 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.472 13.698 -3.816 1.00 0.00 H new ATOM 0 HD2 HIS A 11 46.516 16.026 -5.093 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.280 17.635 -6.125 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.767 18.131 -6.068 1.00 0.00 H new ATOM 172 N GLY A 12 49.566 13.791 -1.088 1.00 0.00 N ATOM 173 CA GLY A 12 49.533 14.517 0.179 1.00 0.00 C ATOM 174 C GLY A 12 48.236 14.284 0.927 1.00 0.00 C ATOM 175 O GLY A 12 47.708 15.193 1.570 1.00 0.00 O ATOM 0 H GLY A 12 49.594 12.776 -0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.372 14.203 0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.657 15.583 -0.010 1.00 0.00 H new ATOM 179 N GLY A 13 47.720 13.061 0.844 1.00 0.00 N ATOM 180 CA GLY A 13 46.481 12.721 1.519 1.00 0.00 C ATOM 181 C GLY A 13 45.399 13.755 1.277 1.00 0.00 C ATOM 182 O GLY A 13 45.066 14.539 2.167 1.00 0.00 O ATOM 0 H GLY A 13 48.141 12.296 0.318 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.135 11.747 1.173 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.664 12.632 2.590 1.00 0.00 H new ATOM 186 N ARG A 14 44.849 13.759 0.067 1.00 0.00 N ATOM 187 CA ARG A 14 43.800 14.711 -0.284 1.00 0.00 C ATOM 188 C ARG A 14 43.095 14.275 -1.565 1.00 0.00 C ATOM 189 O ARG A 14 41.883 14.439 -1.704 1.00 0.00 O ATOM 190 CB ARG A 14 44.407 16.105 -0.474 1.00 0.00 C ATOM 191 CG ARG A 14 43.295 17.169 -0.566 1.00 0.00 C ATOM 192 CD ARG A 14 42.679 17.455 0.817 1.00 0.00 C ATOM 193 NE ARG A 14 42.047 18.803 0.800 1.00 0.00 N ATOM 194 CZ ARG A 14 42.792 19.874 0.760 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.262 20.383 1.865 1.00 0.00 N ATOM 196 NH2 ARG A 14 43.067 20.434 -0.386 1.00 0.00 N ATOM 0 H ARG A 14 45.110 13.119 -0.683 1.00 0.00 H new ATOM 0 HA ARG A 14 43.070 14.743 0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.071 16.336 0.359 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.013 16.124 -1.380 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.703 18.090 -0.982 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.517 16.828 -1.249 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.937 16.695 1.063 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.448 17.410 1.588 1.00 0.00 H new ATOM 0 HE ARG A 14 41.031 18.890 0.820 1.00 0.00 H new ATOM 0 HH11 ARG A 14 43.047 19.944 2.760 1.00 0.00 H new ATOM 0 HH12 ARG A 14 43.844 21.220 1.834 1.00 0.00 H new ATOM 0 HH21 ARG A 14 42.700 20.035 -1.250 1.00 0.00 H new ATOM 0 HH22 ARG A 14 43.649 21.271 -0.418 1.00 0.00 H new ATOM 210 N PHE A 15 43.862 13.722 -2.499 1.00 0.00 N ATOM 211 CA PHE A 15 43.298 13.270 -3.766 1.00 0.00 C ATOM 212 C PHE A 15 42.153 12.292 -3.518 1.00 0.00 C ATOM 213 O PHE A 15 41.097 12.389 -4.143 1.00 0.00 O ATOM 214 CB PHE A 15 44.384 12.597 -4.614 1.00 0.00 C ATOM 215 CG PHE A 15 43.898 12.441 -6.041 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.647 11.155 -6.577 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.691 13.587 -6.840 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.193 11.022 -7.907 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.238 13.451 -8.169 1.00 0.00 C ATOM 220 CZ PHE A 15 42.988 12.169 -8.703 1.00 0.00 C ATOM 0 H PHE A 15 44.867 13.577 -2.404 1.00 0.00 H new ATOM 0 HA PHE A 15 42.911 14.136 -4.304 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.296 13.194 -4.594 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.632 11.621 -4.196 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.803 10.276 -5.969 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.880 14.569 -6.433 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.002 10.041 -8.316 1.00 0.00 H new ATOM 0 HE2 PHE A 15 43.082 14.329 -8.778 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.640 12.066 -9.720 1.00 0.00 H new ATOM 230 N ILE A 16 42.368 11.353 -2.597 1.00 0.00 N ATOM 231 CA ILE A 16 41.345 10.359 -2.268 1.00 0.00 C ATOM 232 C ILE A 16 41.571 9.805 -0.861 1.00 0.00 C ATOM 233 O ILE A 16 41.763 8.604 -0.671 1.00 0.00 O ATOM 234 CB ILE A 16 41.355 9.191 -3.282 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.795 8.672 -3.456 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.821 9.672 -4.640 1.00 0.00 C ATOM 237 CD1 ILE A 16 42.833 7.576 -4.531 1.00 0.00 C ATOM 0 H ILE A 16 43.235 11.259 -2.068 1.00 0.00 H new ATOM 0 HA ILE A 16 40.376 10.857 -2.313 1.00 0.00 H new ATOM 0 HB ILE A 16 40.718 8.389 -2.908 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.454 9.493 -3.739 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.165 8.277 -2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.831 8.844 -5.349 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.800 10.036 -4.521 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.452 10.478 -5.014 1.00 0.00 H new ATOM 0 HD11 ILE A 16 43.855 7.215 -4.647 1.00 0.00 H new ATOM 0 HD12 ILE A 16 42.188 6.750 -4.231 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.483 7.984 -5.479 1.00 0.00 H new ATOM 249 N HIS A 17 41.530 10.693 0.123 1.00 0.00 N ATOM 250 CA HIS A 17 41.722 10.298 1.517 1.00 0.00 C ATOM 251 C HIS A 17 41.222 11.404 2.435 1.00 0.00 C ATOM 252 O HIS A 17 41.015 11.194 3.631 1.00 0.00 O ATOM 253 CB HIS A 17 43.202 10.027 1.790 1.00 0.00 C ATOM 254 CG HIS A 17 43.358 9.451 3.172 1.00 0.00 C ATOM 255 ND1 HIS A 17 42.544 8.434 3.645 1.00 0.00 N ATOM 256 CD2 HIS A 17 44.229 9.740 4.193 1.00 0.00 C ATOM 257 CE1 HIS A 17 42.937 8.151 4.900 1.00 0.00 C ATOM 258 NE2 HIS A 17 43.961 8.917 5.283 1.00 0.00 N ATOM 0 H HIS A 17 41.366 11.690 -0.015 1.00 0.00 H new ATOM 0 HA HIS A 17 41.157 9.386 1.708 1.00 0.00 H new ATOM 0 HB2 HIS A 17 43.599 9.334 1.048 1.00 0.00 H new ATOM 0 HB3 HIS A 17 43.774 10.950 1.702 1.00 0.00 H new ATOM 0 HD2 HIS A 17 45.004 10.491 4.156 1.00 0.00 H new ATOM 0 HE1 HIS A 17 42.480 7.396 5.522 1.00 0.00 H new ATOM 0 HE2 HIS A 17 44.443 8.902 6.182 1.00 0.00 H new ATOM 266 N GLY A 18 41.020 12.583 1.853 1.00 0.00 N ATOM 267 CA GLY A 18 40.530 13.741 2.588 1.00 0.00 C ATOM 268 C GLY A 18 39.528 14.511 1.753 1.00 0.00 C ATOM 269 O GLY A 18 39.642 15.726 1.593 1.00 0.00 O ATOM 0 H GLY A 18 41.191 12.760 0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 18 40.065 13.418 3.520 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.364 14.389 2.856 1.00 0.00 H new ATOM 273 N MET A 19 38.561 13.770 1.208 1.00 0.00 N ATOM 274 CA MET A 19 37.511 14.324 0.342 1.00 0.00 C ATOM 275 C MET A 19 36.577 13.205 -0.034 1.00 0.00 C ATOM 276 O MET A 19 35.399 13.222 0.303 1.00 0.00 O ATOM 277 CB MET A 19 38.160 14.860 -0.859 1.00 0.00 C ATOM 278 CG MET A 19 37.132 15.389 -1.863 1.00 0.00 C ATOM 279 SD MET A 19 37.988 16.291 -3.179 1.00 0.00 S ATOM 280 CE MET A 19 36.694 16.142 -4.435 1.00 0.00 C ATOM 0 H MET A 19 38.481 12.764 1.354 1.00 0.00 H new ATOM 0 HA MET A 19 36.950 15.113 0.843 1.00 0.00 H new ATOM 0 HB2 MET A 19 38.842 15.662 -0.578 1.00 0.00 H new ATOM 0 HB3 MET A 19 38.761 14.081 -1.328 1.00 0.00 H new ATOM 0 HG2 MET A 19 36.561 14.562 -2.285 1.00 0.00 H new ATOM 0 HG3 MET A 19 36.420 16.044 -1.361 1.00 0.00 H new ATOM 0 HE1 MET A 19 37.016 16.639 -5.350 1.00 0.00 H new ATOM 0 HE2 MET A 19 36.506 15.088 -4.641 1.00 0.00 H new ATOM 0 HE3 MET A 19 35.779 16.609 -4.072 1.00 0.00 H new ATOM 290 N ILE A 20 37.140 12.143 -0.614 1.00 0.00 N ATOM 291 CA ILE A 20 36.332 10.963 -0.847 1.00 0.00 C ATOM 292 C ILE A 20 35.997 10.491 0.566 1.00 0.00 C ATOM 293 O ILE A 20 35.122 9.659 0.803 1.00 0.00 O ATOM 294 CB ILE A 20 37.110 9.878 -1.637 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.093 10.225 -3.138 1.00 0.00 C ATOM 296 CG2 ILE A 20 36.459 8.501 -1.434 1.00 0.00 C ATOM 297 CD1 ILE A 20 37.476 11.698 -3.351 1.00 0.00 C ATOM 0 H ILE A 20 38.112 12.081 -0.917 1.00 0.00 H new ATOM 0 HA ILE A 20 35.449 11.167 -1.453 1.00 0.00 H new ATOM 0 HB ILE A 20 38.137 9.847 -1.272 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.789 9.580 -3.675 1.00 0.00 H new ATOM 0 HG13 ILE A 20 36.102 10.037 -3.550 1.00 0.00 H new ATOM 0 HG21 ILE A 20 37.015 7.749 -1.994 1.00 0.00 H new ATOM 0 HG22 ILE A 20 36.470 8.246 -0.374 1.00 0.00 H new ATOM 0 HG23 ILE A 20 35.429 8.530 -1.789 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.460 11.928 -4.416 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.764 12.338 -2.831 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.477 11.874 -2.957 1.00 0.00 H new ATOM 309 N GLN A 21 36.717 11.146 1.497 1.00 0.00 N ATOM 310 CA GLN A 21 36.580 10.973 2.913 1.00 0.00 C ATOM 311 C GLN A 21 36.150 12.313 3.533 1.00 0.00 C ATOM 312 O GLN A 21 35.511 12.298 4.585 1.00 0.00 O ATOM 313 CB GLN A 21 37.911 10.524 3.521 1.00 0.00 C ATOM 314 CG GLN A 21 37.695 10.104 4.977 1.00 0.00 C ATOM 315 CD GLN A 21 39.046 9.791 5.624 1.00 0.00 C ATOM 316 OE1 GLN A 21 39.618 10.625 6.297 1.00 0.00 O ATOM 317 NE2 GLN A 21 39.583 8.614 5.447 1.00 0.00 N ATOM 0 H GLN A 21 37.431 11.831 1.250 1.00 0.00 H new ATOM 0 HA GLN A 21 35.830 10.209 3.118 1.00 0.00 H new ATOM 0 HB2 GLN A 21 38.321 9.692 2.949 1.00 0.00 H new ATOM 0 HB3 GLN A 21 38.638 11.335 3.470 1.00 0.00 H new ATOM 0 HG2 GLN A 21 37.193 10.901 5.526 1.00 0.00 H new ATOM 0 HG3 GLN A 21 37.047 9.229 5.022 1.00 0.00 H new ATOM 0 HE21 GLN A 21 39.102 7.914 4.882 1.00 0.00 H new ATOM 0 HE22 GLN A 21 40.483 8.395 5.874 1.00 0.00 H new ATOM 326 N ASN A 22 36.478 13.498 2.895 1.00 0.00 N ATOM 327 CA ASN A 22 36.045 14.793 3.502 1.00 0.00 C ATOM 328 C ASN A 22 35.062 15.545 2.607 1.00 0.00 C ATOM 329 O ASN A 22 34.934 16.765 2.707 1.00 0.00 O ATOM 330 CB ASN A 22 37.243 15.699 3.798 1.00 0.00 C ATOM 331 CG ASN A 22 38.264 14.939 4.643 1.00 0.00 C ATOM 332 OD1 ASN A 22 38.001 13.842 5.094 1.00 0.00 O ATOM 333 ND2 ASN A 22 39.428 15.479 4.879 1.00 0.00 N ATOM 0 H ASN A 22 37.003 13.572 2.024 1.00 0.00 H new ATOM 0 HA ASN A 22 35.544 14.539 4.436 1.00 0.00 H new ATOM 0 HB2 ASN A 22 37.701 16.029 2.866 1.00 0.00 H new ATOM 0 HB3 ASN A 22 36.913 16.594 4.326 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.117 14.980 5.442 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.649 16.400 4.500 1.00 0.00 H new ATOM 340 N HIS A 23 34.362 14.815 1.748 1.00 0.00 N ATOM 341 CA HIS A 23 33.384 15.427 0.852 1.00 0.00 C ATOM 342 C HIS A 23 34.021 16.551 0.038 1.00 0.00 C ATOM 343 O HIS A 23 35.112 17.024 0.356 1.00 0.00 O ATOM 344 CB HIS A 23 32.212 15.984 1.665 1.00 0.00 C ATOM 345 CG HIS A 23 31.095 16.379 0.738 1.00 0.00 C ATOM 346 ND1 HIS A 23 30.599 15.519 -0.229 1.00 0.00 N ATOM 347 CD2 HIS A 23 30.367 17.538 0.620 1.00 0.00 C ATOM 348 CE1 HIS A 23 29.617 16.166 -0.881 1.00 0.00 C ATOM 349 NE2 HIS A 23 29.434 17.400 -0.404 1.00 0.00 N ATOM 0 H HIS A 23 34.451 13.803 1.651 1.00 0.00 H new ATOM 0 HA HIS A 23 33.023 14.662 0.165 1.00 0.00 H new ATOM 0 HB2 HIS A 23 31.861 15.235 2.375 1.00 0.00 H new ATOM 0 HB3 HIS A 23 32.537 16.847 2.246 1.00 0.00 H new ATOM 0 HD2 HIS A 23 30.498 18.421 1.228 1.00 0.00 H new ATOM 0 HE1 HIS A 23 29.046 15.739 -1.692 1.00 0.00 H new ATOM 0 HE2 HIS A 23 28.756 18.093 -0.722 1.00 0.00 H new ATOM 357 N HIS A 24 33.329 16.975 -1.014 1.00 0.00 N ATOM 358 CA HIS A 24 33.835 18.045 -1.868 1.00 0.00 C ATOM 359 C HIS A 24 33.940 19.349 -1.085 1.00 0.00 C ATOM 360 O HIS A 24 33.023 19.720 -0.353 1.00 0.00 O ATOM 361 CB HIS A 24 32.908 18.240 -3.068 1.00 0.00 C ATOM 362 CG HIS A 24 33.473 19.302 -3.971 1.00 0.00 C ATOM 363 ND1 HIS A 24 34.389 19.011 -4.971 1.00 0.00 N ATOM 364 CD2 HIS A 24 33.262 20.657 -4.037 1.00 0.00 C ATOM 365 CE1 HIS A 24 34.692 20.167 -5.590 1.00 0.00 C ATOM 366 NE2 HIS A 24 34.034 21.201 -5.060 1.00 0.00 N ATOM 0 H HIS A 24 32.424 16.598 -1.295 1.00 0.00 H new ATOM 0 HA HIS A 24 34.828 17.765 -2.220 1.00 0.00 H new ATOM 0 HB2 HIS A 24 32.801 17.303 -3.614 1.00 0.00 H new ATOM 0 HB3 HIS A 24 31.913 18.527 -2.729 1.00 0.00 H new ATOM 0 HD2 HIS A 24 32.598 21.216 -3.394 1.00 0.00 H new ATOM 0 HE1 HIS A 24 35.384 20.248 -6.415 1.00 0.00 H new ATOM 0 HE2 HIS A 24 34.086 22.179 -5.344 1.00 0.00 H new TER 374 HIS A 24