USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 172 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.02) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.052) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.938 -0.051 -0.533 1.00 0.00 N ATOM 2 CA GLY A 1 -16.396 0.237 0.793 1.00 0.00 C ATOM 3 C GLY A 1 -15.231 -0.672 1.171 1.00 0.00 C ATOM 4 O GLY A 1 -14.138 -0.223 1.495 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.726 0.597 -0.734 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.193 0.077 -1.248 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.281 -1.032 -0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.065 1.275 0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.188 0.131 1.534 1.00 0.00 H new ATOM 10 N ILE A 2 -15.540 -1.981 1.105 1.00 0.00 N ATOM 11 CA ILE A 2 -14.514 -2.956 1.441 1.00 0.00 C ATOM 12 C ILE A 2 -13.688 -3.280 0.196 1.00 0.00 C ATOM 13 O ILE A 2 -12.463 -3.291 0.217 1.00 0.00 O ATOM 14 CB ILE A 2 -15.170 -4.218 2.001 1.00 0.00 C ATOM 15 CG1 ILE A 2 -14.150 -5.354 2.100 1.00 0.00 C ATOM 16 CG2 ILE A 2 -16.356 -4.642 1.132 1.00 0.00 C ATOM 17 CD1 ILE A 2 -14.671 -6.501 2.963 1.00 0.00 C ATOM 0 H ILE A 2 -16.446 -2.363 0.835 1.00 0.00 H new ATOM 0 HA ILE A 2 -13.849 -2.545 2.201 1.00 0.00 H new ATOM 0 HB ILE A 2 -15.539 -3.995 3.002 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -13.919 -5.725 1.101 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -13.220 -4.973 2.522 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -16.809 -5.542 1.548 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -17.095 -3.841 1.109 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -16.010 -4.845 0.118 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.921 -7.290 3.011 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -14.878 -6.135 3.969 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -15.587 -6.898 2.526 1.00 0.00 H new ATOM 29 N GLY A 3 -14.444 -3.535 -0.885 1.00 0.00 N ATOM 30 CA GLY A 3 -13.781 -3.854 -2.140 1.00 0.00 C ATOM 31 C GLY A 3 -12.827 -2.745 -2.581 1.00 0.00 C ATOM 32 O GLY A 3 -11.759 -2.990 -3.128 1.00 0.00 O ATOM 0 H GLY A 3 -15.464 -3.526 -0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.227 -4.786 -2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.530 -4.017 -2.915 1.00 0.00 H new ATOM 36 N LYS A 4 -13.288 -1.510 -2.303 1.00 0.00 N ATOM 37 CA LYS A 4 -12.477 -0.362 -2.673 1.00 0.00 C ATOM 38 C LYS A 4 -11.261 -0.268 -1.751 1.00 0.00 C ATOM 39 O LYS A 4 -10.121 -0.186 -2.192 1.00 0.00 O ATOM 40 CB LYS A 4 -13.323 0.909 -2.573 1.00 0.00 C ATOM 41 CG LYS A 4 -12.469 2.171 -2.708 1.00 0.00 C ATOM 42 CD LYS A 4 -13.242 3.420 -2.285 1.00 0.00 C ATOM 43 CE LYS A 4 -12.310 4.618 -2.096 1.00 0.00 C ATOM 44 NZ LYS A 4 -11.739 5.086 -3.353 1.00 0.00 N ATOM 0 H LYS A 4 -14.175 -1.298 -1.846 1.00 0.00 H new ATOM 0 HA LYS A 4 -12.126 -0.476 -3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -14.085 0.901 -3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.845 0.924 -1.616 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.573 2.072 -2.096 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.139 2.279 -3.741 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.993 3.657 -3.039 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.775 3.222 -1.355 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.861 5.432 -1.626 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.505 4.343 -1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.116 5.898 -3.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.189 4.320 -3.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.504 5.375 -3.996 1.00 0.00 H new ATOM 58 N PHE A 5 -11.584 -0.292 -0.445 1.00 0.00 N ATOM 59 CA PHE A 5 -10.521 -0.194 0.541 1.00 0.00 C ATOM 60 C PHE A 5 -9.364 -1.119 0.161 1.00 0.00 C ATOM 61 O PHE A 5 -8.207 -0.721 0.111 1.00 0.00 O ATOM 62 CB PHE A 5 -11.065 -0.557 1.922 1.00 0.00 C ATOM 63 CG PHE A 5 -10.161 -0.048 3.006 1.00 0.00 C ATOM 64 CD1 PHE A 5 -8.823 -0.504 3.097 1.00 0.00 C ATOM 65 CD2 PHE A 5 -10.635 0.901 3.946 1.00 0.00 C ATOM 66 CE1 PHE A 5 -7.970 -0.017 4.114 1.00 0.00 C ATOM 67 CE2 PHE A 5 -9.782 1.387 4.962 1.00 0.00 C ATOM 68 CZ PHE A 5 -8.450 0.928 5.046 1.00 0.00 C ATOM 0 H PHE A 5 -12.529 -0.375 -0.071 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.149 0.830 0.567 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.062 -0.135 2.047 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.165 -1.639 2.005 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.452 -1.227 2.386 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.654 1.255 3.885 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.951 -0.368 4.178 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -10.149 2.110 5.675 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.798 1.300 5.823 1.00 0.00 H new ATOM 78 N LEU A 6 -9.762 -2.374 -0.104 1.00 0.00 N ATOM 79 CA LEU A 6 -8.762 -3.363 -0.470 1.00 0.00 C ATOM 80 C LEU A 6 -7.881 -2.835 -1.602 1.00 0.00 C ATOM 81 O LEU A 6 -6.665 -2.741 -1.487 1.00 0.00 O ATOM 82 CB LEU A 6 -9.457 -4.654 -0.897 1.00 0.00 C ATOM 83 CG LEU A 6 -10.185 -5.316 0.273 1.00 0.00 C ATOM 84 CD1 LEU A 6 -11.077 -6.453 -0.225 1.00 0.00 C ATOM 85 CD2 LEU A 6 -9.178 -5.843 1.297 1.00 0.00 C ATOM 0 H LEU A 6 -10.725 -2.708 -0.072 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.126 -3.566 0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.169 -4.438 -1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.721 -5.346 -1.306 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.814 -4.568 0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.587 -6.913 0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.815 -6.057 -0.923 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.465 -7.201 -0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.711 -6.312 2.124 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.527 -6.577 0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.577 -5.016 1.675 1.00 0.00 H new ATOM 97 N HIS A 7 -8.580 -2.502 -2.697 1.00 0.00 N ATOM 98 CA HIS A 7 -7.862 -1.995 -3.857 1.00 0.00 C ATOM 99 C HIS A 7 -6.839 -0.941 -3.430 1.00 0.00 C ATOM 100 O HIS A 7 -5.708 -0.913 -3.899 1.00 0.00 O ATOM 101 CB HIS A 7 -8.855 -1.403 -4.855 1.00 0.00 C ATOM 102 CG HIS A 7 -9.616 -2.521 -5.524 1.00 0.00 C ATOM 103 ND1 HIS A 7 -10.618 -2.328 -6.409 1.00 0.00 N ATOM 104 CD2 HIS A 7 -9.435 -3.907 -5.363 1.00 0.00 C ATOM 105 CE1 HIS A 7 -11.039 -3.548 -6.779 1.00 0.00 C ATOM 106 NE2 HIS A 7 -10.341 -4.518 -6.162 1.00 0.00 N ATOM 0 H HIS A 7 -9.593 -2.572 -2.797 1.00 0.00 H new ATOM 0 HA HIS A 7 -7.327 -2.816 -4.334 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.546 -0.732 -4.344 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.328 -0.809 -5.601 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -8.711 -4.391 -4.724 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -11.838 -3.728 -7.483 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -10.470 -5.524 -6.275 1.00 0.00 H new ATOM 114 N SER A 8 -7.316 -0.081 -2.514 1.00 0.00 N ATOM 115 CA SER A 8 -6.443 0.978 -2.031 1.00 0.00 C ATOM 116 C SER A 8 -5.257 0.384 -1.272 1.00 0.00 C ATOM 117 O SER A 8 -4.124 0.831 -1.393 1.00 0.00 O ATOM 118 CB SER A 8 -7.236 1.919 -1.127 1.00 0.00 C ATOM 119 OG SER A 8 -6.397 2.900 -0.570 1.00 0.00 O ATOM 0 H SER A 8 -8.255 -0.100 -2.115 1.00 0.00 H new ATOM 0 HA SER A 8 -6.057 1.540 -2.881 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.031 2.396 -1.700 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.715 1.349 -0.331 1.00 0.00 H new ATOM 0 HG SER A 8 -6.924 3.494 0.005 1.00 0.00 H new ATOM 125 N ALA A 9 -5.594 -0.648 -0.482 1.00 0.00 N ATOM 126 CA ALA A 9 -4.550 -1.293 0.292 1.00 0.00 C ATOM 127 C ALA A 9 -3.333 -1.549 -0.597 1.00 0.00 C ATOM 128 O ALA A 9 -2.192 -1.322 -0.212 1.00 0.00 O ATOM 129 CB ALA A 9 -5.081 -2.603 0.861 1.00 0.00 C ATOM 0 H ALA A 9 -6.533 -1.030 -0.371 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.248 -0.646 1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.299 -3.090 1.443 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.938 -2.400 1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.386 -3.257 0.044 1.00 0.00 H new ATOM 135 N LYS A 10 -3.656 -2.037 -1.808 1.00 0.00 N ATOM 136 CA LYS A 10 -2.586 -2.328 -2.748 1.00 0.00 C ATOM 137 C LYS A 10 -1.610 -1.152 -2.805 1.00 0.00 C ATOM 138 O LYS A 10 -0.396 -1.318 -2.807 1.00 0.00 O ATOM 139 CB LYS A 10 -3.180 -2.603 -4.129 1.00 0.00 C ATOM 140 CG LYS A 10 -2.155 -3.244 -5.068 1.00 0.00 C ATOM 141 CD LYS A 10 -2.809 -3.748 -6.356 1.00 0.00 C ATOM 142 CE LYS A 10 -2.791 -5.276 -6.441 1.00 0.00 C ATOM 143 NZ LYS A 10 -3.521 -5.907 -5.347 1.00 0.00 N ATOM 0 H LYS A 10 -4.602 -2.227 -2.138 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.041 -3.212 -2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.044 -3.261 -4.029 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.538 -1.670 -4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.381 -2.517 -5.313 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.664 -4.074 -4.560 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.839 -3.393 -6.404 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.287 -3.330 -7.217 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.225 -5.589 -7.391 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.758 -5.625 -6.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.594 -6.929 -5.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.015 -5.745 -4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.475 -5.497 -5.284 1.00 0.00 H new ATOM 157 N LYS A 11 -2.224 0.043 -2.849 1.00 0.00 N ATOM 158 CA LYS A 11 -1.408 1.243 -2.904 1.00 0.00 C ATOM 159 C LYS A 11 -0.524 1.319 -1.659 1.00 0.00 C ATOM 160 O LYS A 11 0.676 1.558 -1.730 1.00 0.00 O ATOM 161 CB LYS A 11 -2.311 2.471 -2.994 1.00 0.00 C ATOM 162 CG LYS A 11 -1.509 3.731 -3.316 1.00 0.00 C ATOM 163 CD LYS A 11 -2.382 4.985 -3.269 1.00 0.00 C ATOM 164 CE LYS A 11 -3.611 4.848 -4.169 1.00 0.00 C ATOM 165 NZ LYS A 11 -4.039 6.130 -4.720 1.00 0.00 N ATOM 0 H LYS A 11 -3.233 0.191 -2.847 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.769 1.212 -3.786 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.067 2.313 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.840 2.606 -2.050 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.689 3.832 -2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.063 3.635 -4.306 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.700 5.170 -2.243 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.796 5.849 -3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.386 4.161 -4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.429 4.409 -3.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.874 5.987 -5.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.279 6.779 -3.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.269 6.539 -5.287 1.00 0.00 H new ATOM 179 N PHE A 12 -1.205 1.103 -0.519 1.00 0.00 N ATOM 180 CA PHE A 12 -0.483 1.145 0.742 1.00 0.00 C ATOM 181 C PHE A 12 0.741 0.232 0.672 1.00 0.00 C ATOM 182 O PHE A 12 1.825 0.571 1.127 1.00 0.00 O ATOM 183 CB PHE A 12 -1.411 0.701 1.873 1.00 0.00 C ATOM 184 CG PHE A 12 -1.889 1.874 2.677 1.00 0.00 C ATOM 185 CD1 PHE A 12 -2.597 2.930 2.054 1.00 0.00 C ATOM 186 CD2 PHE A 12 -1.635 1.936 4.070 1.00 0.00 C ATOM 187 CE1 PHE A 12 -3.047 4.034 2.814 1.00 0.00 C ATOM 188 CE2 PHE A 12 -2.085 3.040 4.829 1.00 0.00 C ATOM 189 CZ PHE A 12 -2.790 4.089 4.201 1.00 0.00 C ATOM 0 H PHE A 12 -2.204 0.908 -0.453 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.146 2.164 0.935 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.267 0.169 1.457 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.886 0.001 2.523 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.794 2.892 0.993 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.095 1.136 4.554 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.588 4.836 2.333 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.889 3.081 5.890 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.133 4.933 4.781 1.00 0.00 H new ATOM 199 N GLY A 13 0.488 -0.945 0.073 1.00 0.00 N ATOM 200 CA GLY A 13 1.570 -1.910 -0.055 1.00 0.00 C ATOM 201 C GLY A 13 2.847 -1.271 -0.593 1.00 0.00 C ATOM 202 O GLY A 13 3.953 -1.561 -0.152 1.00 0.00 O ATOM 0 H GLY A 13 -0.412 -1.233 -0.310 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.772 -2.359 0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.260 -2.716 -0.720 1.00 0.00 H new ATOM 206 N LYS A 14 2.619 -0.382 -1.576 1.00 0.00 N ATOM 207 CA LYS A 14 3.753 0.294 -2.178 1.00 0.00 C ATOM 208 C LYS A 14 4.474 1.134 -1.126 1.00 0.00 C ATOM 209 O LYS A 14 5.645 0.934 -0.826 1.00 0.00 O ATOM 210 CB LYS A 14 3.267 1.175 -3.327 1.00 0.00 C ATOM 211 CG LYS A 14 4.137 1.008 -4.573 1.00 0.00 C ATOM 212 CD LYS A 14 5.572 1.475 -4.327 1.00 0.00 C ATOM 213 CE LYS A 14 6.456 1.229 -5.549 1.00 0.00 C ATOM 214 NZ LYS A 14 7.824 1.690 -5.347 1.00 0.00 N ATOM 0 H LYS A 14 1.703 -0.131 -1.948 1.00 0.00 H new ATOM 0 HA LYS A 14 4.453 -0.444 -2.570 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.234 0.923 -3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.276 2.219 -3.014 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.142 -0.039 -4.876 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.706 1.576 -5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.574 2.537 -4.083 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.985 0.949 -3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.465 0.164 -5.779 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.028 1.738 -6.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.384 1.501 -6.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.821 2.712 -5.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.245 1.186 -4.540 1.00 0.00 H new ATOM 228 N ALA A 15 3.691 2.085 -0.593 1.00 0.00 N ATOM 229 CA ALA A 15 4.252 2.961 0.424 1.00 0.00 C ATOM 230 C ALA A 15 4.921 2.138 1.534 1.00 0.00 C ATOM 231 O ALA A 15 5.896 2.557 2.145 1.00 0.00 O ATOM 232 CB ALA A 15 3.146 3.839 1.005 1.00 0.00 C ATOM 0 H ALA A 15 2.716 2.256 -0.839 1.00 0.00 H new ATOM 0 HA ALA A 15 5.012 3.596 -0.032 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.565 4.496 1.767 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.704 4.441 0.211 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.378 3.208 1.452 1.00 0.00 H new ATOM 238 N PHE A 16 4.335 0.942 1.747 1.00 0.00 N ATOM 239 CA PHE A 16 4.875 0.076 2.780 1.00 0.00 C ATOM 240 C PHE A 16 6.347 -0.217 2.492 1.00 0.00 C ATOM 241 O PHE A 16 7.196 -0.191 3.372 1.00 0.00 O ATOM 242 CB PHE A 16 4.069 -1.221 2.829 1.00 0.00 C ATOM 243 CG PHE A 16 4.385 -2.009 4.066 1.00 0.00 C ATOM 244 CD1 PHE A 16 5.633 -2.665 4.198 1.00 0.00 C ATOM 245 CD2 PHE A 16 3.435 -2.108 5.112 1.00 0.00 C ATOM 246 CE1 PHE A 16 5.927 -3.412 5.362 1.00 0.00 C ATOM 247 CE2 PHE A 16 3.730 -2.854 6.276 1.00 0.00 C ATOM 248 CZ PHE A 16 4.975 -3.505 6.400 1.00 0.00 C ATOM 0 H PHE A 16 3.529 0.579 1.239 1.00 0.00 H new ATOM 0 HA PHE A 16 4.804 0.572 3.748 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.004 -0.992 2.803 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.287 -1.822 1.946 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.364 -2.594 3.406 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.481 -1.611 5.020 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.880 -3.911 5.457 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.002 -2.925 7.070 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.200 -4.075 7.289 1.00 0.00 H new ATOM 258 N VAL A 17 6.586 -0.491 1.198 1.00 0.00 N ATOM 259 CA VAL A 17 7.946 -0.791 0.791 1.00 0.00 C ATOM 260 C VAL A 17 8.851 0.398 1.114 1.00 0.00 C ATOM 261 O VAL A 17 9.940 0.255 1.656 1.00 0.00 O ATOM 262 CB VAL A 17 7.978 -1.096 -0.705 1.00 0.00 C ATOM 263 CG1 VAL A 17 9.394 -1.466 -1.143 1.00 0.00 C ATOM 264 CG2 VAL A 17 7.005 -2.228 -1.039 1.00 0.00 C ATOM 0 H VAL A 17 5.886 -0.509 0.457 1.00 0.00 H new ATOM 0 HA VAL A 17 8.307 -1.664 1.334 1.00 0.00 H new ATOM 0 HB VAL A 17 7.670 -0.202 -1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 17 9.400 -1.681 -2.212 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.068 -0.635 -0.936 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.726 -2.347 -0.594 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.039 -2.434 -2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.287 -3.125 -0.488 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.994 -1.933 -0.759 1.00 0.00 H new ATOM 274 N GLY A 18 8.318 1.576 0.744 1.00 0.00 N ATOM 275 CA GLY A 18 9.075 2.795 0.991 1.00 0.00 C ATOM 276 C GLY A 18 9.356 3.012 2.479 1.00 0.00 C ATOM 277 O GLY A 18 10.377 3.567 2.867 1.00 0.00 O ATOM 0 H GLY A 18 7.410 1.700 0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.019 2.750 0.448 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.522 3.649 0.600 1.00 0.00 H new ATOM 281 N GLU A 19 8.384 2.539 3.280 1.00 0.00 N ATOM 282 CA GLU A 19 8.537 2.690 4.719 1.00 0.00 C ATOM 283 C GLU A 19 9.693 1.817 5.221 1.00 0.00 C ATOM 284 O GLU A 19 10.445 2.198 6.110 1.00 0.00 O ATOM 285 CB GLU A 19 7.233 2.304 5.415 1.00 0.00 C ATOM 286 CG GLU A 19 6.708 3.440 6.296 1.00 0.00 C ATOM 287 CD GLU A 19 5.362 3.046 6.905 1.00 0.00 C ATOM 288 OE1 GLU A 19 4.650 2.252 6.293 1.00 0.00 O ATOM 289 OE2 GLU A 19 5.040 3.539 7.986 1.00 0.00 O ATOM 0 H GLU A 19 7.531 2.074 2.968 1.00 0.00 H new ATOM 0 HA GLU A 19 8.767 3.730 4.950 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.483 2.046 4.667 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.394 1.415 6.024 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.425 3.659 7.087 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.598 4.349 5.705 1.00 0.00 H new ATOM 296 N ILE A 20 9.785 0.630 4.591 1.00 0.00 N ATOM 297 CA ILE A 20 10.845 -0.284 4.985 1.00 0.00 C ATOM 298 C ILE A 20 12.201 0.293 4.576 1.00 0.00 C ATOM 299 O ILE A 20 13.168 0.268 5.327 1.00 0.00 O ATOM 300 CB ILE A 20 10.618 -1.644 4.332 1.00 0.00 C ATOM 301 CG1 ILE A 20 9.270 -2.223 4.769 1.00 0.00 C ATOM 302 CG2 ILE A 20 11.749 -2.606 4.693 1.00 0.00 C ATOM 303 CD1 ILE A 20 9.166 -2.322 6.291 1.00 0.00 C ATOM 0 H ILE A 20 9.168 0.303 3.847 1.00 0.00 H new ATOM 0 HA ILE A 20 10.835 -0.412 6.067 1.00 0.00 H new ATOM 0 HB ILE A 20 10.608 -1.511 3.250 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.464 -1.596 4.389 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.139 -3.212 4.330 1.00 0.00 H new ATOM 0 HG21 ILE A 20 11.571 -3.571 4.219 1.00 0.00 H new ATOM 0 HG22 ILE A 20 12.698 -2.199 4.343 1.00 0.00 H new ATOM 0 HG23 ILE A 20 11.786 -2.735 5.775 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.196 -2.737 6.563 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.957 -2.970 6.668 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.271 -1.329 6.728 1.00 0.00 H new ATOM 315 N MET A 21 12.200 0.815 3.336 1.00 0.00 N ATOM 316 CA MET A 21 13.427 1.404 2.830 1.00 0.00 C ATOM 317 C MET A 21 13.995 2.383 3.859 1.00 0.00 C ATOM 318 O MET A 21 15.189 2.419 4.127 1.00 0.00 O ATOM 319 CB MET A 21 13.140 2.123 1.511 1.00 0.00 C ATOM 320 CG MET A 21 13.258 1.178 0.316 1.00 0.00 C ATOM 321 SD MET A 21 14.649 1.638 -0.731 1.00 0.00 S ATOM 322 CE MET A 21 15.589 0.111 -0.582 1.00 0.00 C ATOM 0 H MET A 21 11.401 0.837 2.702 1.00 0.00 H new ATOM 0 HA MET A 21 14.163 0.620 2.653 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.138 2.550 1.540 1.00 0.00 H new ATOM 0 HB3 MET A 21 13.837 2.953 1.389 1.00 0.00 H new ATOM 0 HG2 MET A 21 13.385 0.154 0.668 1.00 0.00 H new ATOM 0 HG3 MET A 21 12.336 1.203 -0.265 1.00 0.00 H new ATOM 0 HE1 MET A 21 16.505 0.189 -1.167 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.840 -0.061 0.465 1.00 0.00 H new ATOM 0 HE3 MET A 21 14.992 -0.722 -0.953 1.00 0.00 H new