USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 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 GLU N :NH3+ 154:sc= -0.151 (180deg=-0.685) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -150:sc= -0.0179 (180deg=-1.03) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.807 K(o=-0.81,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.029 -8.408 3.204 1.00 0.00 N ATOM 2 CA GLU A 1 -14.338 -9.694 2.921 1.00 0.00 C ATOM 3 C GLU A 1 -13.935 -9.792 1.453 1.00 0.00 C ATOM 4 O GLU A 1 -14.598 -10.461 0.660 1.00 0.00 O ATOM 5 CB GLU A 1 -15.279 -10.843 3.288 1.00 0.00 C ATOM 6 CG GLU A 1 -16.678 -10.692 2.713 1.00 0.00 C ATOM 7 CD GLU A 1 -17.610 -11.805 3.148 1.00 0.00 C ATOM 8 OE1 GLU A 1 -17.579 -12.174 4.341 1.00 0.00 O ATOM 9 OE2 GLU A 1 -18.372 -12.309 2.297 1.00 0.00 O ATOM 0 H1 GLU A 1 -15.659 -8.525 4.023 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.323 -7.673 3.413 1.00 0.00 H new ATOM 0 H3 GLU A 1 -15.589 -8.125 2.374 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.426 -9.749 3.516 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -14.849 -11.780 2.935 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.347 -10.913 4.374 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.093 -9.733 3.024 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.620 -10.676 1.625 1.00 0.00 H new ATOM 18 N THR A 2 -12.845 -9.119 1.098 1.00 0.00 N ATOM 19 CA THR A 2 -12.354 -9.130 -0.275 1.00 0.00 C ATOM 20 C THR A 2 -10.829 -9.157 -0.307 1.00 0.00 C ATOM 21 O THR A 2 -10.171 -8.793 0.668 1.00 0.00 O ATOM 22 CB THR A 2 -12.869 -7.907 -1.033 1.00 0.00 C ATOM 23 OG1 THR A 2 -12.248 -6.725 -0.561 1.00 0.00 O ATOM 24 CG2 THR A 2 -14.367 -7.716 -0.916 1.00 0.00 C ATOM 0 H THR A 2 -12.285 -8.560 1.742 1.00 0.00 H new ATOM 0 HA THR A 2 -12.726 -10.032 -0.760 1.00 0.00 H new ATOM 0 HB THR A 2 -12.623 -8.092 -2.079 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.590 -5.954 -1.060 1.00 0.00 H new ATOM 0 HG21 THR A 2 -14.666 -6.831 -1.477 1.00 0.00 H new ATOM 0 HG22 THR A 2 -14.878 -8.590 -1.319 1.00 0.00 H new ATOM 0 HG23 THR A 2 -14.637 -7.589 0.132 1.00 0.00 H new ATOM 32 N SER A 3 -10.274 -9.591 -1.433 1.00 0.00 N ATOM 33 CA SER A 3 -8.826 -9.666 -1.592 1.00 0.00 C ATOM 34 C SER A 3 -8.219 -8.272 -1.711 1.00 0.00 C ATOM 35 O SER A 3 -7.084 -8.040 -1.294 1.00 0.00 O ATOM 36 CB SER A 3 -8.470 -10.497 -2.826 1.00 0.00 C ATOM 37 OG SER A 3 -9.227 -11.695 -2.871 1.00 0.00 O ATOM 0 H SER A 3 -10.804 -9.896 -2.249 1.00 0.00 H new ATOM 0 HA SER A 3 -8.413 -10.148 -0.706 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.655 -9.913 -3.727 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.407 -10.736 -2.813 1.00 0.00 H new ATOM 0 HG SER A 3 -8.982 -12.207 -3.670 1.00 0.00 H new ATOM 43 N GLU A 4 -8.983 -7.347 -2.284 1.00 0.00 N ATOM 44 CA GLU A 4 -8.520 -5.975 -2.458 1.00 0.00 C ATOM 45 C GLU A 4 -8.344 -5.283 -1.109 1.00 0.00 C ATOM 46 O GLU A 4 -7.497 -4.403 -0.958 1.00 0.00 O ATOM 47 CB GLU A 4 -9.506 -5.187 -3.323 1.00 0.00 C ATOM 48 CG GLU A 4 -9.225 -5.293 -4.813 1.00 0.00 C ATOM 49 CD GLU A 4 -10.391 -4.820 -5.660 1.00 0.00 C ATOM 50 OE1 GLU A 4 -10.579 -3.591 -5.778 1.00 0.00 O ATOM 51 OE2 GLU A 4 -11.114 -5.679 -6.207 1.00 0.00 O ATOM 0 H GLU A 4 -9.924 -7.523 -2.635 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.552 -6.007 -2.959 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.517 -5.545 -3.126 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.476 -4.138 -3.030 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.341 -4.703 -5.055 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.995 -6.329 -5.063 1.00 0.00 H new ATOM 58 N GLU A 5 -9.151 -5.688 -0.134 1.00 0.00 N ATOM 59 CA GLU A 5 -9.085 -5.107 1.203 1.00 0.00 C ATOM 60 C GLU A 5 -7.741 -5.402 1.860 1.00 0.00 C ATOM 61 O GLU A 5 -7.108 -4.514 2.429 1.00 0.00 O ATOM 62 CB GLU A 5 -10.222 -5.648 2.074 1.00 0.00 C ATOM 63 CG GLU A 5 -11.487 -4.809 2.014 1.00 0.00 C ATOM 64 CD GLU A 5 -11.429 -3.600 2.927 1.00 0.00 C ATOM 65 OE1 GLU A 5 -10.836 -2.578 2.522 1.00 0.00 O ATOM 66 OE2 GLU A 5 -11.976 -3.675 4.047 1.00 0.00 O ATOM 0 H GLU A 5 -9.858 -6.415 -0.244 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.192 -4.026 1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.456 -6.665 1.761 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.882 -5.703 3.108 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.650 -4.478 0.989 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.342 -5.427 2.289 1.00 0.00 H new ATOM 73 N ARG A 6 -7.311 -6.658 1.777 1.00 0.00 N ATOM 74 CA ARG A 6 -6.042 -7.072 2.364 1.00 0.00 C ATOM 75 C ARG A 6 -4.867 -6.490 1.585 1.00 0.00 C ATOM 76 O ARG A 6 -3.810 -6.210 2.153 1.00 0.00 O ATOM 77 CB ARG A 6 -5.944 -8.599 2.392 1.00 0.00 C ATOM 78 CG ARG A 6 -4.893 -9.123 3.358 1.00 0.00 C ATOM 79 CD ARG A 6 -4.994 -10.631 3.525 1.00 0.00 C ATOM 80 NE ARG A 6 -4.009 -11.143 4.475 1.00 0.00 N ATOM 81 CZ ARG A 6 -4.148 -11.069 5.798 1.00 0.00 C ATOM 82 NH1 ARG A 6 -5.224 -10.502 6.328 1.00 0.00 N ATOM 83 NH2 ARG A 6 -3.205 -11.561 6.591 1.00 0.00 N ATOM 0 H ARG A 6 -7.823 -7.406 1.309 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.001 -6.693 3.385 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.915 -9.012 2.665 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.715 -8.959 1.389 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.900 -8.862 2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.014 -8.639 4.327 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.996 -10.892 3.866 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.850 -11.113 2.558 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.167 -11.582 4.104 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.950 -10.120 5.722 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.325 -10.448 7.342 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.375 -11.995 6.188 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.310 -11.505 7.604 1.00 0.00 H new ATOM 97 N ALA A 7 -5.056 -6.311 0.282 1.00 0.00 N ATOM 98 CA ALA A 7 -4.011 -5.763 -0.574 1.00 0.00 C ATOM 99 C ALA A 7 -3.962 -4.241 -0.477 1.00 0.00 C ATOM 100 O ALA A 7 -2.906 -3.633 -0.645 1.00 0.00 O ATOM 101 CB ALA A 7 -4.230 -6.195 -2.015 1.00 0.00 C ATOM 0 H ALA A 7 -5.924 -6.538 -0.204 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.053 -6.153 -0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.443 -5.779 -2.643 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.206 -7.283 -2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.199 -5.833 -2.360 1.00 0.00 H new ATOM 107 N ALA A 8 -5.112 -3.632 -0.206 1.00 0.00 N ATOM 108 CA ALA A 8 -5.197 -2.181 -0.087 1.00 0.00 C ATOM 109 C ALA A 8 -4.323 -1.672 1.053 1.00 0.00 C ATOM 110 O ALA A 8 -3.809 -0.555 1.006 1.00 0.00 O ATOM 111 CB ALA A 8 -6.642 -1.752 0.120 1.00 0.00 C ATOM 0 H ALA A 8 -5.997 -4.120 -0.065 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.829 -1.743 -1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.690 -0.667 0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.243 -2.075 -0.730 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.030 -2.207 1.032 1.00 0.00 H new ATOM 117 N ARG A 9 -4.157 -2.502 2.081 1.00 0.00 N ATOM 118 CA ARG A 9 -3.344 -2.137 3.235 1.00 0.00 C ATOM 119 C ARG A 9 -1.866 -2.082 2.863 1.00 0.00 C ATOM 120 O ARG A 9 -1.193 -1.077 3.096 1.00 0.00 O ATOM 121 CB ARG A 9 -3.559 -3.138 4.371 1.00 0.00 C ATOM 122 CG ARG A 9 -4.666 -2.739 5.333 1.00 0.00 C ATOM 123 CD ARG A 9 -4.404 -3.268 6.735 1.00 0.00 C ATOM 124 NE ARG A 9 -5.629 -3.360 7.523 1.00 0.00 N ATOM 125 CZ ARG A 9 -6.208 -2.318 8.117 1.00 0.00 C ATOM 126 NH1 ARG A 9 -5.678 -1.106 8.012 1.00 0.00 N ATOM 127 NH2 ARG A 9 -7.321 -2.490 8.818 1.00 0.00 N ATOM 0 H ARG A 9 -4.575 -3.431 2.137 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.653 -1.146 3.569 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.794 -4.113 3.945 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.628 -3.249 4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.750 -1.653 5.363 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.620 -3.122 4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.940 -4.252 6.670 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.695 -2.614 7.242 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.067 -4.275 7.625 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.822 -0.968 7.474 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.126 -0.312 8.469 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.732 -3.420 8.902 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.765 -1.693 9.273 1.00 0.00 H new ATOM 141 N LEU A 10 -1.366 -3.169 2.283 1.00 0.00 N ATOM 142 CA LEU A 10 0.033 -3.246 1.878 1.00 0.00 C ATOM 143 C LEU A 10 0.317 -2.329 0.690 1.00 0.00 C ATOM 144 O LEU A 10 1.468 -1.983 0.426 1.00 0.00 O ATOM 145 CB LEU A 10 0.404 -4.687 1.524 1.00 0.00 C ATOM 146 CG LEU A 10 -0.439 -5.319 0.416 1.00 0.00 C ATOM 147 CD1 LEU A 10 0.147 -4.997 -0.950 1.00 0.00 C ATOM 148 CD2 LEU A 10 -0.538 -6.824 0.614 1.00 0.00 C ATOM 0 H LEU A 10 -1.909 -4.009 2.083 1.00 0.00 H new ATOM 0 HA LEU A 10 0.643 -2.914 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.451 -4.713 1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.316 -5.300 2.421 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.444 -4.899 0.466 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.466 -5.455 -1.726 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.165 -3.917 -1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.162 -5.388 -1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.142 -7.257 -0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.461 -7.260 0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.004 -7.034 1.577 1.00 0.00 H new ATOM 160 N ALA A 11 -0.736 -1.935 -0.022 1.00 0.00 N ATOM 161 CA ALA A 11 -0.591 -1.057 -1.176 1.00 0.00 C ATOM 162 C ALA A 11 -0.570 0.404 -0.743 1.00 0.00 C ATOM 163 O ALA A 11 0.055 1.246 -1.389 1.00 0.00 O ATOM 164 CB ALA A 11 -1.714 -1.301 -2.171 1.00 0.00 C ATOM 0 H ALA A 11 -1.697 -2.210 0.181 1.00 0.00 H new ATOM 0 HA ALA A 11 0.359 -1.282 -1.661 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.592 -0.638 -3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.683 -2.337 -2.507 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.673 -1.103 -1.693 1.00 0.00 H new ATOM 170 N LYS A 12 -1.255 0.696 0.357 1.00 0.00 N ATOM 171 CA LYS A 12 -1.318 2.053 0.883 1.00 0.00 C ATOM 172 C LYS A 12 -0.074 2.369 1.709 1.00 0.00 C ATOM 173 O LYS A 12 0.372 3.515 1.764 1.00 0.00 O ATOM 174 CB LYS A 12 -2.572 2.226 1.740 1.00 0.00 C ATOM 175 CG LYS A 12 -2.730 3.626 2.312 1.00 0.00 C ATOM 176 CD LYS A 12 -4.046 3.777 3.059 1.00 0.00 C ATOM 177 CE LYS A 12 -3.871 4.574 4.342 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.222 3.769 5.412 1.00 0.00 N ATOM 0 H LYS A 12 -1.775 0.009 0.902 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.361 2.746 0.043 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.449 1.987 1.138 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.543 1.509 2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.901 3.840 2.986 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.682 4.357 1.505 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.774 4.273 2.418 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.447 2.791 3.294 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.270 5.460 4.139 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.844 4.921 4.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.121 4.349 6.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.808 2.936 5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.283 3.459 5.091 1.00 0.00 H new ATOM 192 N MET A 13 0.481 1.344 2.347 1.00 0.00 N ATOM 193 CA MET A 13 1.674 1.509 3.169 1.00 0.00 C ATOM 194 C MET A 13 2.914 1.679 2.297 1.00 0.00 C ATOM 195 O MET A 13 3.810 2.460 2.620 1.00 0.00 O ATOM 196 CB MET A 13 1.849 0.306 4.097 1.00 0.00 C ATOM 197 CG MET A 13 2.103 -1.000 3.362 1.00 0.00 C ATOM 198 SD MET A 13 3.854 -1.288 3.041 1.00 0.00 S ATOM 199 CE MET A 13 3.805 -2.945 2.363 1.00 0.00 C ATOM 0 H MET A 13 0.123 0.389 2.310 1.00 0.00 H new ATOM 0 HA MET A 13 1.549 2.408 3.772 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.681 0.499 4.775 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.955 0.199 4.711 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.705 -1.827 3.950 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.561 -0.991 2.416 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.734 -3.463 2.601 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.965 -3.490 2.794 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.686 -2.892 1.281 1.00 0.00 H new ATOM 209 N SER A 14 2.960 0.942 1.192 1.00 0.00 N ATOM 210 CA SER A 14 4.090 1.010 0.273 1.00 0.00 C ATOM 211 C SER A 14 4.075 2.318 -0.512 1.00 0.00 C ATOM 212 O SER A 14 5.127 2.855 -0.860 1.00 0.00 O ATOM 213 CB SER A 14 4.062 -0.177 -0.691 1.00 0.00 C ATOM 214 OG SER A 14 5.219 -0.197 -1.509 1.00 0.00 O ATOM 0 H SER A 14 2.227 0.290 0.911 1.00 0.00 H new ATOM 0 HA SER A 14 5.007 0.970 0.861 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.996 -1.107 -0.126 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.171 -0.120 -1.317 1.00 0.00 H new ATOM 0 HG SER A 14 5.178 -0.966 -2.115 1.00 0.00 H new ATOM 220 N ALA A 15 2.878 2.824 -0.788 1.00 0.00 N ATOM 221 CA ALA A 15 2.728 4.068 -1.533 1.00 0.00 C ATOM 222 C ALA A 15 3.136 5.269 -0.686 1.00 0.00 C ATOM 223 O ALA A 15 3.659 6.256 -1.202 1.00 0.00 O ATOM 224 CB ALA A 15 1.293 4.224 -2.015 1.00 0.00 C ATOM 0 H ALA A 15 1.998 2.392 -0.507 1.00 0.00 H new ATOM 0 HA ALA A 15 3.389 4.026 -2.399 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.195 5.157 -2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.034 3.387 -2.664 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.621 4.240 -1.157 1.00 0.00 H new ATOM 230 N TYR A 16 2.893 5.176 0.618 1.00 0.00 N ATOM 231 CA TYR A 16 3.236 6.256 1.537 1.00 0.00 C ATOM 232 C TYR A 16 4.746 6.354 1.721 1.00 0.00 C ATOM 233 O TYR A 16 5.295 7.447 1.863 1.00 0.00 O ATOM 234 CB TYR A 16 2.558 6.036 2.889 1.00 0.00 C ATOM 235 CG TYR A 16 2.592 7.252 3.788 1.00 0.00 C ATOM 236 CD1 TYR A 16 3.790 7.718 4.313 1.00 0.00 C ATOM 237 CD2 TYR A 16 1.424 7.933 4.111 1.00 0.00 C ATOM 238 CE1 TYR A 16 3.824 8.829 5.134 1.00 0.00 C ATOM 239 CE2 TYR A 16 1.450 9.044 4.931 1.00 0.00 C ATOM 240 CZ TYR A 16 2.653 9.488 5.441 1.00 0.00 C ATOM 241 OH TYR A 16 2.683 10.594 6.258 1.00 0.00 O ATOM 0 H TYR A 16 2.461 4.365 1.061 1.00 0.00 H new ATOM 0 HA TYR A 16 2.880 7.193 1.108 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.520 5.746 2.723 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.044 5.204 3.399 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.710 7.204 4.076 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.481 7.588 3.714 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.764 9.179 5.533 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.534 9.563 5.172 1.00 0.00 H new ATOM 0 HH TYR A 16 1.773 10.940 6.373 1.00 0.00 H new ATOM 251 N ALA A 17 5.414 5.205 1.721 1.00 0.00 N ATOM 252 CA ALA A 17 6.861 5.162 1.889 1.00 0.00 C ATOM 253 C ALA A 17 7.576 5.631 0.626 1.00 0.00 C ATOM 254 O ALA A 17 8.581 6.340 0.697 1.00 0.00 O ATOM 255 CB ALA A 17 7.306 3.756 2.258 1.00 0.00 C ATOM 0 H ALA A 17 4.976 4.291 1.606 1.00 0.00 H new ATOM 0 HA ALA A 17 7.128 5.841 2.698 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.389 3.738 2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.830 3.457 3.192 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.019 3.064 1.466 1.00 0.00 H new ATOM 261 N ALA A 18 7.053 5.230 -0.528 1.00 0.00 N ATOM 262 CA ALA A 18 7.642 5.610 -1.805 1.00 0.00 C ATOM 263 C ALA A 18 7.398 7.084 -2.108 1.00 0.00 C ATOM 264 O ALA A 18 8.272 7.774 -2.630 1.00 0.00 O ATOM 265 CB ALA A 18 7.084 4.741 -2.922 1.00 0.00 C ATOM 0 H ALA A 18 6.223 4.642 -0.604 1.00 0.00 H new ATOM 0 HA ALA A 18 8.719 5.454 -1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.533 5.036 -3.871 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.316 3.695 -2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.003 4.869 -2.977 1.00 0.00 H new ATOM 271 N GLN A 19 6.201 7.560 -1.776 1.00 0.00 N ATOM 272 CA GLN A 19 5.841 8.953 -2.012 1.00 0.00 C ATOM 273 C GLN A 19 6.693 9.888 -1.160 1.00 0.00 C ATOM 274 O GLN A 19 7.004 11.006 -1.570 1.00 0.00 O ATOM 275 CB GLN A 19 4.358 9.176 -1.708 1.00 0.00 C ATOM 276 CG GLN A 19 3.452 8.957 -2.908 1.00 0.00 C ATOM 277 CD GLN A 19 2.054 9.502 -2.690 1.00 0.00 C ATOM 278 OE1 GLN A 19 1.836 10.713 -2.722 1.00 0.00 O ATOM 279 NE2 GLN A 19 1.098 8.607 -2.467 1.00 0.00 N ATOM 0 H GLN A 19 5.465 7.001 -1.343 1.00 0.00 H new ATOM 0 HA GLN A 19 6.028 9.178 -3.062 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.055 8.503 -0.906 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.220 10.193 -1.340 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.892 9.435 -3.783 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.393 7.890 -3.124 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.324 7.613 -2.449 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.138 8.914 -2.314 1.00 0.00 H new ATOM 288 N ARG A 20 7.067 9.423 0.027 1.00 0.00 N ATOM 289 CA ARG A 20 7.883 10.219 0.938 1.00 0.00 C ATOM 290 C ARG A 20 9.364 10.087 0.597 1.00 0.00 C ATOM 291 O ARG A 20 10.134 11.034 0.753 1.00 0.00 O ATOM 292 CB ARG A 20 7.640 9.787 2.385 1.00 0.00 C ATOM 293 CG ARG A 20 8.198 10.760 3.411 1.00 0.00 C ATOM 294 CD ARG A 20 7.175 11.095 4.487 1.00 0.00 C ATOM 295 NE ARG A 20 6.874 12.524 4.530 1.00 0.00 N ATOM 296 CZ ARG A 20 6.196 13.110 5.515 1.00 0.00 C ATOM 297 NH1 ARG A 20 5.749 12.394 6.539 1.00 0.00 N ATOM 298 NH2 ARG A 20 5.968 14.416 5.477 1.00 0.00 N ATOM 0 H ARG A 20 6.818 8.499 0.381 1.00 0.00 H new ATOM 0 HA ARG A 20 7.594 11.264 0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.568 9.676 2.547 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.090 8.807 2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.086 10.330 3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.512 11.676 2.910 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.257 10.537 4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.552 10.775 5.458 1.00 0.00 H new ATOM 0 HE ARG A 20 7.202 13.107 3.760 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.924 11.390 6.574 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.230 12.848 7.291 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.312 14.971 4.693 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.449 14.865 6.231 1.00 0.00 H new ATOM 312 N LEU A 21 9.755 8.906 0.130 1.00 0.00 N ATOM 313 CA LEU A 21 11.144 8.650 -0.234 1.00 0.00 C ATOM 314 C LEU A 21 11.460 9.217 -1.615 1.00 0.00 C ATOM 315 O LEU A 21 12.599 9.588 -1.898 1.00 0.00 O ATOM 316 CB LEU A 21 11.431 7.147 -0.207 1.00 0.00 C ATOM 317 CG LEU A 21 11.995 6.619 1.114 1.00 0.00 C ATOM 318 CD1 LEU A 21 11.465 5.223 1.401 1.00 0.00 C ATOM 319 CD2 LEU A 21 13.515 6.618 1.080 1.00 0.00 C ATOM 0 H LEU A 21 9.130 8.111 -0.005 1.00 0.00 H new ATOM 0 HA LEU A 21 11.782 9.148 0.496 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.508 6.612 -0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.136 6.913 -1.005 1.00 0.00 H new ATOM 0 HG LEU A 21 11.669 7.280 1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.877 4.864 2.344 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.377 5.253 1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.760 4.549 0.597 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.900 6.240 2.027 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.860 5.979 0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.876 7.634 0.922 1.00 0.00 H new ATOM 331 N ALA A 22 10.446 9.280 -2.471 1.00 0.00 N ATOM 332 CA ALA A 22 10.615 9.801 -3.822 1.00 0.00 C ATOM 333 C ALA A 22 11.156 11.227 -3.799 1.00 0.00 C ATOM 334 O ALA A 22 10.490 12.146 -3.322 1.00 0.00 O ATOM 335 CB ALA A 22 9.297 9.747 -4.579 1.00 0.00 C ATOM 0 H ALA A 22 9.497 8.976 -2.253 1.00 0.00 H new ATOM 0 HA ALA A 22 11.342 9.173 -4.336 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.439 10.139 -5.586 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.953 8.714 -4.637 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.553 10.349 -4.057 1.00 0.00 H new ATOM 341 N ASN A 23 12.367 11.404 -4.316 1.00 0.00 N ATOM 342 CA ASN A 23 12.997 12.719 -4.355 1.00 0.00 C ATOM 343 C ASN A 23 14.025 12.796 -5.479 1.00 0.00 C ATOM 344 O ASN A 23 13.930 13.732 -6.302 1.00 0.00 O ATOM 345 CB ASN A 23 13.668 13.025 -3.014 1.00 0.00 C ATOM 346 CG ASN A 23 14.262 14.420 -2.970 1.00 0.00 C ATOM 347 OD1 ASN A 23 15.055 14.797 -3.833 1.00 0.00 O ATOM 348 ND2 ASN A 23 13.880 15.194 -1.962 1.00 0.00 N ATOM 349 OXT ASN A 23 14.916 11.922 -5.527 1.00 0.00 O ATOM 0 H ASN A 23 12.932 10.654 -4.714 1.00 0.00 H new ATOM 0 HA ASN A 23 12.221 13.461 -4.544 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.937 12.919 -2.212 1.00 0.00 H new ATOM 0 HB3 ASN A 23 14.453 12.292 -2.828 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.246 16.143 -1.880 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.220 14.840 -1.269 1.00 0.00 H new TER 356 ASN A 23