USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 184 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 GLY N :NH3+ 131:sc= 0.00361 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0231) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= -0.03 (180deg=-0.278) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.27 K(o=-0.27,f=-2.2!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.412 4.839 -0.291 1.00 0.00 N ATOM 2 CA GLY A 1 -6.772 4.604 0.248 1.00 0.00 C ATOM 3 C GLY A 1 -6.742 4.157 1.691 1.00 0.00 C ATOM 4 O GLY A 1 -5.890 3.362 2.079 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.312 4.352 -1.205 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.263 5.860 -0.424 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.705 4.470 0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.358 5.519 0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.275 3.848 -0.355 1.00 0.00 H new ATOM 10 N ILE A 2 -7.680 4.656 2.484 1.00 0.00 N ATOM 11 CA ILE A 2 -7.731 4.335 3.901 1.00 0.00 C ATOM 12 C ILE A 2 -9.134 3.876 4.303 1.00 0.00 C ATOM 13 O ILE A 2 -9.312 3.207 5.318 1.00 0.00 O ATOM 14 CB ILE A 2 -7.291 5.548 4.758 1.00 0.00 C ATOM 15 CG1 ILE A 2 -7.287 5.196 6.250 1.00 0.00 C ATOM 16 CG2 ILE A 2 -8.189 6.751 4.484 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.799 6.319 7.140 1.00 0.00 C ATOM 0 H ILE A 2 -8.417 5.286 2.168 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.036 3.516 4.086 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.271 5.811 4.476 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.297 4.919 6.551 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.656 4.321 6.406 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.865 7.594 5.095 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.124 7.021 3.430 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.220 6.499 4.731 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.825 5.996 8.181 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.777 6.582 6.867 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -7.443 7.189 7.014 1.00 0.00 H new ATOM 29 N GLY A 3 -10.124 4.229 3.490 1.00 0.00 N ATOM 30 CA GLY A 3 -11.485 3.805 3.753 1.00 0.00 C ATOM 31 C GLY A 3 -11.645 2.306 3.607 1.00 0.00 C ATOM 32 O GLY A 3 -11.786 1.587 4.597 1.00 0.00 O ATOM 0 H GLY A 3 -10.007 4.801 2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.771 4.105 4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.163 4.312 3.066 1.00 0.00 H new ATOM 36 N LYS A 4 -11.620 1.831 2.372 1.00 0.00 N ATOM 37 CA LYS A 4 -11.675 0.399 2.117 1.00 0.00 C ATOM 38 C LYS A 4 -10.675 0.019 1.029 1.00 0.00 C ATOM 39 O LYS A 4 -10.455 -1.157 0.751 1.00 0.00 O ATOM 40 CB LYS A 4 -13.095 -0.037 1.738 1.00 0.00 C ATOM 41 CG LYS A 4 -13.308 -1.541 1.831 1.00 0.00 C ATOM 42 CD LYS A 4 -14.780 -1.914 1.751 1.00 0.00 C ATOM 43 CE LYS A 4 -14.979 -3.392 2.046 1.00 0.00 C ATOM 44 NZ LYS A 4 -16.413 -3.786 2.040 1.00 0.00 N ATOM 0 H LYS A 4 -11.562 2.411 1.535 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.403 -0.126 3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -13.808 0.465 2.392 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.309 0.291 0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.765 -2.035 1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.891 -1.909 2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -15.350 -1.317 2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -15.165 -1.682 0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -14.440 -3.983 1.305 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.545 -3.627 3.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -16.495 -4.802 2.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -16.925 -3.243 2.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -16.823 -3.588 1.105 1.00 0.00 H new ATOM 58 N PHE A 5 -10.044 1.028 0.433 1.00 0.00 N ATOM 59 CA PHE A 5 -8.985 0.795 -0.542 1.00 0.00 C ATOM 60 C PHE A 5 -7.739 0.280 0.167 1.00 0.00 C ATOM 61 O PHE A 5 -6.802 -0.209 -0.459 1.00 0.00 O ATOM 62 CB PHE A 5 -8.644 2.085 -1.297 1.00 0.00 C ATOM 63 CG PHE A 5 -9.780 2.647 -2.111 1.00 0.00 C ATOM 64 CD1 PHE A 5 -10.672 3.550 -1.555 1.00 0.00 C ATOM 65 CD2 PHE A 5 -9.949 2.275 -3.436 1.00 0.00 C ATOM 66 CE1 PHE A 5 -11.711 4.069 -2.304 1.00 0.00 C ATOM 67 CE2 PHE A 5 -10.986 2.791 -4.189 1.00 0.00 C ATOM 68 CZ PHE A 5 -11.869 3.689 -3.622 1.00 0.00 C ATOM 0 H PHE A 5 -10.248 2.012 0.608 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.336 0.053 -1.259 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.321 2.838 -0.578 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.799 1.892 -1.958 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.554 3.852 -0.525 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.262 1.573 -3.885 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -12.399 4.772 -1.858 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -11.106 2.492 -5.220 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.681 4.093 -4.208 1.00 0.00 H new ATOM 78 N LEU A 6 -7.753 0.391 1.491 1.00 0.00 N ATOM 79 CA LEU A 6 -6.633 -0.027 2.319 1.00 0.00 C ATOM 80 C LEU A 6 -6.540 -1.549 2.361 1.00 0.00 C ATOM 81 O LEU A 6 -5.521 -2.116 2.767 1.00 0.00 O ATOM 82 CB LEU A 6 -6.814 0.534 3.730 1.00 0.00 C ATOM 83 CG LEU A 6 -5.640 0.319 4.686 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.392 1.011 4.161 1.00 0.00 C ATOM 85 CD2 LEU A 6 -5.987 0.834 6.073 1.00 0.00 C ATOM 0 H LEU A 6 -8.539 0.772 2.017 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.706 0.358 1.893 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.005 1.604 3.654 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.703 0.082 4.169 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.439 -0.750 4.752 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.567 0.848 4.854 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.133 0.602 3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.581 2.080 4.068 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.142 0.674 6.742 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.211 1.899 6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.857 0.298 6.453 1.00 0.00 H new ATOM 97 N HIS A 7 -7.607 -2.200 1.912 1.00 0.00 N ATOM 98 CA HIS A 7 -7.691 -3.652 1.926 1.00 0.00 C ATOM 99 C HIS A 7 -6.568 -4.261 1.092 1.00 0.00 C ATOM 100 O HIS A 7 -5.968 -5.259 1.484 1.00 0.00 O ATOM 101 CB HIS A 7 -9.058 -4.104 1.399 1.00 0.00 C ATOM 102 CG HIS A 7 -9.365 -5.548 1.643 1.00 0.00 C ATOM 103 ND1 HIS A 7 -9.718 -6.429 0.641 1.00 0.00 N ATOM 104 CD2 HIS A 7 -9.399 -6.262 2.794 1.00 0.00 C ATOM 105 CE1 HIS A 7 -9.955 -7.617 1.165 1.00 0.00 C ATOM 106 NE2 HIS A 7 -9.768 -7.541 2.468 1.00 0.00 N ATOM 0 H HIS A 7 -8.432 -1.738 1.531 1.00 0.00 H new ATOM 0 HA HIS A 7 -7.579 -3.999 2.953 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.833 -3.496 1.865 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.103 -3.911 0.327 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.177 -5.892 3.784 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -10.252 -8.501 0.619 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -9.880 -8.311 3.128 1.00 0.00 H new ATOM 115 N SER A 8 -6.283 -3.656 -0.056 1.00 0.00 N ATOM 116 CA SER A 8 -5.193 -4.118 -0.895 1.00 0.00 C ATOM 117 C SER A 8 -4.000 -3.180 -0.834 1.00 0.00 C ATOM 118 O SER A 8 -2.881 -3.571 -1.187 1.00 0.00 O ATOM 119 CB SER A 8 -5.667 -4.272 -2.334 1.00 0.00 C ATOM 120 OG SER A 8 -6.318 -3.093 -2.781 1.00 0.00 O ATOM 0 H SER A 8 -6.790 -2.850 -0.422 1.00 0.00 H new ATOM 0 HA SER A 8 -4.871 -5.088 -0.516 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.817 -4.490 -2.980 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.349 -5.119 -2.408 1.00 0.00 H new ATOM 0 HG SER A 8 -6.613 -3.213 -3.708 1.00 0.00 H new ATOM 126 N ALA A 9 -4.231 -1.957 -0.371 1.00 0.00 N ATOM 127 CA ALA A 9 -3.157 -0.985 -0.218 1.00 0.00 C ATOM 128 C ALA A 9 -2.066 -1.538 0.689 1.00 0.00 C ATOM 129 O ALA A 9 -0.900 -1.165 0.574 1.00 0.00 O ATOM 130 CB ALA A 9 -3.698 0.322 0.337 1.00 0.00 C ATOM 0 H ALA A 9 -5.152 -1.616 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.725 -0.790 -1.199 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.882 1.037 0.445 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.446 0.725 -0.346 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.154 0.143 1.310 1.00 0.00 H new ATOM 136 N LYS A 10 -2.446 -2.457 1.571 1.00 0.00 N ATOM 137 CA LYS A 10 -1.492 -3.058 2.489 1.00 0.00 C ATOM 138 C LYS A 10 -1.535 -4.572 2.389 1.00 0.00 C ATOM 139 O LYS A 10 -1.203 -5.282 3.336 1.00 0.00 O ATOM 140 CB LYS A 10 -1.741 -2.607 3.934 1.00 0.00 C ATOM 141 CG LYS A 10 -1.399 -1.144 4.187 1.00 0.00 C ATOM 142 CD LYS A 10 0.051 -0.830 3.833 1.00 0.00 C ATOM 143 CE LYS A 10 1.034 -1.633 4.676 1.00 0.00 C ATOM 144 NZ LYS A 10 1.019 -1.217 6.102 1.00 0.00 N ATOM 0 H LYS A 10 -3.402 -2.798 1.667 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.497 -2.717 2.202 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.789 -2.774 4.182 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.151 -3.230 4.606 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.062 -0.509 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.577 -0.906 5.236 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.220 -1.044 2.778 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.236 0.234 3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.789 -2.693 4.606 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.040 -1.511 4.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.750 -1.741 6.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.211 -0.197 6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.086 -1.421 6.513 1.00 0.00 H new ATOM 158 N LYS A 11 -1.944 -5.060 1.230 1.00 0.00 N ATOM 159 CA LYS A 11 -1.942 -6.489 0.970 1.00 0.00 C ATOM 160 C LYS A 11 -1.201 -6.776 -0.327 1.00 0.00 C ATOM 161 O LYS A 11 -0.525 -7.793 -0.461 1.00 0.00 O ATOM 162 CB LYS A 11 -3.371 -7.027 0.902 1.00 0.00 C ATOM 163 CG LYS A 11 -3.440 -8.540 0.787 1.00 0.00 C ATOM 164 CD LYS A 11 -4.871 -9.037 0.774 1.00 0.00 C ATOM 165 CE LYS A 11 -4.928 -10.551 0.672 1.00 0.00 C ATOM 166 NZ LYS A 11 -4.256 -11.055 -0.554 1.00 0.00 N ATOM 0 H LYS A 11 -2.281 -4.488 0.455 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.430 -6.994 1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.913 -6.713 1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.879 -6.581 0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.936 -8.859 -0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.905 -8.993 1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.379 -8.712 1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.405 -8.593 -0.066 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.456 -10.991 1.550 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.969 -10.875 0.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.504 -12.054 -0.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.568 -10.498 -1.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.225 -10.966 -0.447 1.00 0.00 H new ATOM 180 N PHE A 12 -1.336 -5.866 -1.281 1.00 0.00 N ATOM 181 CA PHE A 12 -0.596 -5.951 -2.528 1.00 0.00 C ATOM 182 C PHE A 12 0.452 -4.844 -2.573 1.00 0.00 C ATOM 183 O PHE A 12 1.620 -5.091 -2.868 1.00 0.00 O ATOM 184 CB PHE A 12 -1.548 -5.836 -3.724 1.00 0.00 C ATOM 185 CG PHE A 12 -0.869 -5.983 -5.057 1.00 0.00 C ATOM 186 CD1 PHE A 12 -0.524 -7.238 -5.541 1.00 0.00 C ATOM 187 CD2 PHE A 12 -0.580 -4.869 -5.827 1.00 0.00 C ATOM 188 CE1 PHE A 12 0.097 -7.375 -6.767 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.042 -5.002 -7.053 1.00 0.00 C ATOM 190 CZ PHE A 12 0.381 -6.256 -7.524 1.00 0.00 C ATOM 0 H PHE A 12 -1.954 -5.058 -1.213 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.097 -6.918 -2.583 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.322 -6.599 -3.635 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.048 -4.868 -3.686 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.744 -8.116 -4.952 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.844 -3.886 -5.465 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.360 -8.356 -7.133 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.264 -4.125 -7.644 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.867 -6.361 -8.483 1.00 0.00 H new ATOM 200 N GLY A 13 0.030 -3.626 -2.240 1.00 0.00 N ATOM 201 CA GLY A 13 0.933 -2.488 -2.261 1.00 0.00 C ATOM 202 C GLY A 13 1.880 -2.458 -1.071 1.00 0.00 C ATOM 203 O GLY A 13 2.729 -1.574 -0.970 1.00 0.00 O ATOM 0 H GLY A 13 -0.925 -3.407 -1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.516 -2.511 -3.182 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.349 -1.568 -2.277 1.00 0.00 H new ATOM 207 N LYS A 14 1.739 -3.433 -0.180 1.00 0.00 N ATOM 208 CA LYS A 14 2.584 -3.538 1.011 1.00 0.00 C ATOM 209 C LYS A 14 4.068 -3.621 0.642 1.00 0.00 C ATOM 210 O LYS A 14 4.925 -3.068 1.332 1.00 0.00 O ATOM 211 CB LYS A 14 2.184 -4.774 1.830 1.00 0.00 C ATOM 212 CG LYS A 14 2.280 -6.082 1.052 1.00 0.00 C ATOM 213 CD LYS A 14 1.975 -7.291 1.924 1.00 0.00 C ATOM 214 CE LYS A 14 2.981 -7.439 3.055 1.00 0.00 C ATOM 215 NZ LYS A 14 2.777 -8.702 3.809 1.00 0.00 N ATOM 0 H LYS A 14 1.040 -4.171 -0.259 1.00 0.00 H new ATOM 0 HA LYS A 14 2.434 -2.638 1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.823 -4.838 2.711 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.162 -4.648 2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.585 -6.056 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.281 -6.181 0.633 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.972 -7.196 2.340 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.982 -8.192 1.311 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.992 -7.417 2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.892 -6.591 3.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.481 -8.768 4.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.821 -8.712 4.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.886 -9.512 3.166 1.00 0.00 H new ATOM 229 N ALA A 15 4.363 -4.297 -0.462 1.00 0.00 N ATOM 230 CA ALA A 15 5.739 -4.490 -0.897 1.00 0.00 C ATOM 231 C ALA A 15 6.159 -3.404 -1.876 1.00 0.00 C ATOM 232 O ALA A 15 7.247 -3.453 -2.445 1.00 0.00 O ATOM 233 CB ALA A 15 5.906 -5.863 -1.524 1.00 0.00 C ATOM 0 H ALA A 15 3.665 -4.721 -1.073 1.00 0.00 H new ATOM 0 HA ALA A 15 6.385 -4.423 -0.022 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.940 -5.993 -1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.654 -6.630 -0.792 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.245 -5.952 -2.386 1.00 0.00 H new ATOM 239 N PHE A 16 5.292 -2.423 -2.064 1.00 0.00 N ATOM 240 CA PHE A 16 5.576 -1.324 -2.973 1.00 0.00 C ATOM 241 C PHE A 16 5.630 -0.009 -2.211 1.00 0.00 C ATOM 242 O PHE A 16 6.653 0.674 -2.204 1.00 0.00 O ATOM 243 CB PHE A 16 4.525 -1.244 -4.084 1.00 0.00 C ATOM 244 CG PHE A 16 4.488 -2.457 -4.968 1.00 0.00 C ATOM 245 CD1 PHE A 16 5.398 -2.603 -6.000 1.00 0.00 C ATOM 246 CD2 PHE A 16 3.542 -3.449 -4.768 1.00 0.00 C ATOM 247 CE1 PHE A 16 5.366 -3.716 -6.816 1.00 0.00 C ATOM 248 CE2 PHE A 16 3.507 -4.566 -5.581 1.00 0.00 C ATOM 249 CZ PHE A 16 4.421 -4.699 -6.607 1.00 0.00 C ATOM 0 H PHE A 16 4.386 -2.365 -1.600 1.00 0.00 H new ATOM 0 HA PHE A 16 6.547 -1.509 -3.433 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.543 -1.104 -3.633 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.723 -0.365 -4.697 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.141 -1.838 -6.169 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.824 -3.348 -3.968 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.081 -3.817 -7.619 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.766 -5.334 -5.414 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.396 -5.570 -7.244 1.00 0.00 H new ATOM 259 N VAL A 17 4.543 0.317 -1.526 1.00 0.00 N ATOM 260 CA VAL A 17 4.434 1.591 -0.831 1.00 0.00 C ATOM 261 C VAL A 17 5.321 1.582 0.404 1.00 0.00 C ATOM 262 O VAL A 17 5.808 2.615 0.849 1.00 0.00 O ATOM 263 CB VAL A 17 2.970 1.890 -0.429 1.00 0.00 C ATOM 264 CG1 VAL A 17 2.843 3.274 0.193 1.00 0.00 C ATOM 265 CG2 VAL A 17 2.047 1.757 -1.633 1.00 0.00 C ATOM 0 H VAL A 17 3.724 -0.284 -1.437 1.00 0.00 H new ATOM 0 HA VAL A 17 4.763 2.377 -1.510 1.00 0.00 H new ATOM 0 HB VAL A 17 2.671 1.157 0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.803 3.456 0.465 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.467 3.331 1.085 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.167 4.027 -0.525 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.022 1.971 -1.331 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.352 2.463 -2.405 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.105 0.742 -2.026 1.00 0.00 H new ATOM 275 N GLY A 18 5.562 0.393 0.927 1.00 0.00 N ATOM 276 CA GLY A 18 6.420 0.259 2.080 1.00 0.00 C ATOM 277 C GLY A 18 7.855 -0.015 1.685 1.00 0.00 C ATOM 278 O GLY A 18 8.694 -0.316 2.531 1.00 0.00 O ATOM 0 H GLY A 18 5.178 -0.483 0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.375 1.171 2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.056 -0.551 2.712 1.00 0.00 H new ATOM 282 N GLU A 19 8.139 0.093 0.393 1.00 0.00 N ATOM 283 CA GLU A 19 9.465 -0.224 -0.120 1.00 0.00 C ATOM 284 C GLU A 19 10.013 0.905 -0.990 1.00 0.00 C ATOM 285 O GLU A 19 10.935 1.619 -0.589 1.00 0.00 O ATOM 286 CB GLU A 19 9.417 -1.518 -0.935 1.00 0.00 C ATOM 287 CG GLU A 19 10.773 -1.952 -1.466 1.00 0.00 C ATOM 288 CD GLU A 19 10.658 -2.962 -2.588 1.00 0.00 C ATOM 289 OE1 GLU A 19 10.509 -2.539 -3.752 1.00 0.00 O ATOM 290 OE2 GLU A 19 10.730 -4.180 -2.315 1.00 0.00 O ATOM 0 H GLU A 19 7.471 0.397 -0.316 1.00 0.00 H new ATOM 0 HA GLU A 19 10.129 -0.351 0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.008 -2.314 -0.313 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.733 -1.385 -1.773 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.317 -1.077 -1.823 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.358 -2.382 -0.653 1.00 0.00 H new ATOM 297 N ILE A 20 9.417 1.078 -2.166 1.00 0.00 N ATOM 298 CA ILE A 20 9.947 1.994 -3.170 1.00 0.00 C ATOM 299 C ILE A 20 9.628 3.445 -2.812 1.00 0.00 C ATOM 300 O ILE A 20 10.196 4.380 -3.373 1.00 0.00 O ATOM 301 CB ILE A 20 9.395 1.650 -4.578 1.00 0.00 C ATOM 302 CG1 ILE A 20 10.246 2.302 -5.670 1.00 0.00 C ATOM 303 CG2 ILE A 20 7.939 2.074 -4.721 1.00 0.00 C ATOM 304 CD1 ILE A 20 11.664 1.779 -5.723 1.00 0.00 C ATOM 0 H ILE A 20 8.564 0.594 -2.447 1.00 0.00 H new ATOM 0 HA ILE A 20 11.031 1.877 -3.187 1.00 0.00 H new ATOM 0 HB ILE A 20 9.446 0.568 -4.695 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.770 2.138 -6.637 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.270 3.379 -5.506 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.582 1.819 -5.719 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.334 1.556 -3.976 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.857 3.150 -4.570 1.00 0.00 H new ATOM 0 HD11 ILE A 20 12.209 2.285 -6.520 1.00 0.00 H new ATOM 0 HD12 ILE A 20 12.157 1.967 -4.769 1.00 0.00 H new ATOM 0 HD13 ILE A 20 11.649 0.707 -5.918 1.00 0.00 H new ATOM 316 N MET A 21 8.715 3.625 -1.868 1.00 0.00 N ATOM 317 CA MET A 21 8.387 4.957 -1.378 1.00 0.00 C ATOM 318 C MET A 21 9.506 5.478 -0.485 1.00 0.00 C ATOM 319 O MET A 21 9.881 6.647 -0.556 1.00 0.00 O ATOM 320 CB MET A 21 7.071 4.938 -0.604 1.00 0.00 C ATOM 321 CG MET A 21 6.738 6.263 0.062 1.00 0.00 C ATOM 322 SD MET A 21 5.290 6.159 1.129 1.00 0.00 S ATOM 323 CE MET A 21 5.281 7.803 1.834 1.00 0.00 C ATOM 0 H MET A 21 8.190 2.869 -1.428 1.00 0.00 H new ATOM 0 HA MET A 21 8.276 5.620 -2.236 1.00 0.00 H new ATOM 0 HB2 MET A 21 6.263 4.670 -1.284 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.118 4.160 0.158 1.00 0.00 H new ATOM 0 HG2 MET A 21 7.594 6.595 0.649 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.566 7.018 -0.705 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.440 7.900 2.521 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.212 7.972 2.375 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.185 8.540 1.037 1.00 0.00 H new ATOM 333 N ASN A 22 10.041 4.597 0.351 1.00 0.00 N ATOM 334 CA ASN A 22 11.114 4.966 1.264 1.00 0.00 C ATOM 335 C ASN A 22 12.408 5.152 0.479 1.00 0.00 C ATOM 336 O ASN A 22 13.066 6.187 0.578 1.00 0.00 O ATOM 337 CB ASN A 22 11.284 3.892 2.347 1.00 0.00 C ATOM 338 CG ASN A 22 12.202 4.325 3.478 1.00 0.00 C ATOM 339 OD1 ASN A 22 13.148 5.085 3.282 1.00 0.00 O ATOM 340 ND2 ASN A 22 11.918 3.852 4.681 1.00 0.00 N ATOM 0 H ASN A 22 9.749 3.622 0.415 1.00 0.00 H new ATOM 0 HA ASN A 22 10.862 5.905 1.757 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.306 3.640 2.757 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.682 2.985 1.891 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.492 4.116 5.482 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.125 3.223 4.808 1.00 0.00 H new ATOM 347 N SER A 23 12.750 4.153 -0.318 1.00 0.00 N ATOM 348 CA SER A 23 13.925 4.228 -1.165 1.00 0.00 C ATOM 349 C SER A 23 13.545 4.756 -2.542 1.00 0.00 C ATOM 350 O SER A 23 13.601 5.990 -2.741 1.00 0.00 O ATOM 351 CB SER A 23 14.587 2.857 -1.280 1.00 0.00 C ATOM 352 OG SER A 23 15.109 2.437 -0.027 1.00 0.00 O ATOM 353 OXT SER A 23 13.178 3.942 -3.415 1.00 0.00 O ATOM 0 H SER A 23 12.228 3.280 -0.395 1.00 0.00 H new ATOM 0 HA SER A 23 14.640 4.916 -0.714 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.861 2.127 -1.638 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.389 2.897 -2.017 1.00 0.00 H new ATOM 0 HG SER A 23 15.526 1.556 -0.125 1.00 0.00 H new TER 359 SER A 23