USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0654 USER MOD Single : A 12 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00152) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.262 X(o=-0.26,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.205 X(o=-0.2,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.086 -6.697 -4.811 1.00 0.00 N ATOM 2 CA GLU A 1 -11.987 -5.706 -3.707 1.00 0.00 C ATOM 3 C GLU A 1 -12.097 -6.384 -2.345 1.00 0.00 C ATOM 4 O GLU A 1 -13.149 -6.349 -1.707 1.00 0.00 O ATOM 5 CB GLU A 1 -13.104 -4.675 -3.877 1.00 0.00 C ATOM 6 CG GLU A 1 -12.923 -3.435 -3.017 1.00 0.00 C ATOM 7 CD GLU A 1 -14.006 -2.401 -3.250 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.168 -2.662 -2.873 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.693 -1.329 -3.810 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.008 -6.207 -5.725 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.317 -7.392 -4.724 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.002 -7.186 -4.757 1.00 0.00 H new ATOM 0 HA GLU A 1 -11.014 -5.217 -3.751 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.155 -4.377 -4.924 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -14.058 -5.141 -3.631 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.921 -3.723 -1.966 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.950 -2.990 -3.227 1.00 0.00 H new ATOM 18 N THR A 2 -11.005 -7.001 -1.907 1.00 0.00 N ATOM 19 CA THR A 2 -10.979 -7.687 -0.621 1.00 0.00 C ATOM 20 C THR A 2 -10.410 -6.782 0.468 1.00 0.00 C ATOM 21 O THR A 2 -10.053 -5.633 0.209 1.00 0.00 O ATOM 22 CB THR A 2 -10.148 -8.968 -0.719 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.874 -8.697 -1.276 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.800 -10.041 -1.565 1.00 0.00 C ATOM 0 H THR A 2 -10.126 -7.040 -2.424 1.00 0.00 H new ATOM 0 HA THR A 2 -12.004 -7.945 -0.356 1.00 0.00 H new ATOM 0 HB THR A 2 -10.062 -9.336 0.303 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.357 -9.528 -1.329 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.159 -10.922 -1.593 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.765 -10.308 -1.134 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.946 -9.667 -2.578 1.00 0.00 H new ATOM 32 N SER A 3 -10.329 -7.309 1.685 1.00 0.00 N ATOM 33 CA SER A 3 -9.803 -6.548 2.813 1.00 0.00 C ATOM 34 C SER A 3 -8.280 -6.490 2.764 1.00 0.00 C ATOM 35 O SER A 3 -7.671 -5.514 3.203 1.00 0.00 O ATOM 36 CB SER A 3 -10.260 -7.172 4.133 1.00 0.00 C ATOM 37 OG SER A 3 -10.269 -8.586 4.054 1.00 0.00 O ATOM 0 H SER A 3 -10.620 -8.259 1.916 1.00 0.00 H new ATOM 0 HA SER A 3 -10.190 -5.531 2.747 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.597 -6.854 4.938 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.258 -6.813 4.382 1.00 0.00 H new ATOM 0 HG SER A 3 -10.563 -8.960 4.911 1.00 0.00 H new ATOM 43 N GLU A 4 -7.669 -7.541 2.227 1.00 0.00 N ATOM 44 CA GLU A 4 -6.217 -7.611 2.119 1.00 0.00 C ATOM 45 C GLU A 4 -5.680 -6.468 1.264 1.00 0.00 C ATOM 46 O GLU A 4 -4.630 -5.898 1.559 1.00 0.00 O ATOM 47 CB GLU A 4 -5.793 -8.953 1.522 1.00 0.00 C ATOM 48 CG GLU A 4 -4.424 -9.421 1.987 1.00 0.00 C ATOM 49 CD GLU A 4 -3.709 -10.260 0.946 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.397 -10.866 0.098 1.00 0.00 O ATOM 51 OE2 GLU A 4 -2.461 -10.312 0.979 1.00 0.00 O ATOM 0 H GLU A 4 -8.158 -8.357 1.859 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.798 -7.519 3.121 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.534 -9.708 1.784 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.790 -8.873 0.435 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.812 -8.553 2.232 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.535 -10.002 2.903 1.00 0.00 H new ATOM 58 N GLU A 5 -6.410 -6.137 0.203 1.00 0.00 N ATOM 59 CA GLU A 5 -6.007 -5.061 -0.696 1.00 0.00 C ATOM 60 C GLU A 5 -5.973 -3.725 0.038 1.00 0.00 C ATOM 61 O GLU A 5 -5.029 -2.949 -0.108 1.00 0.00 O ATOM 62 CB GLU A 5 -6.965 -4.979 -1.886 1.00 0.00 C ATOM 63 CG GLU A 5 -6.671 -5.997 -2.976 1.00 0.00 C ATOM 64 CD GLU A 5 -5.939 -5.391 -4.158 1.00 0.00 C ATOM 65 OE1 GLU A 5 -6.230 -4.226 -4.502 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.077 -6.082 -4.739 1.00 0.00 O ATOM 0 H GLU A 5 -7.283 -6.598 -0.055 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.003 -5.280 -1.061 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.985 -5.124 -1.531 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.915 -3.977 -2.313 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.073 -6.807 -2.559 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.607 -6.436 -3.320 1.00 0.00 H new ATOM 73 N ARG A 6 -7.010 -3.462 0.826 1.00 0.00 N ATOM 74 CA ARG A 6 -7.100 -2.219 1.583 1.00 0.00 C ATOM 75 C ARG A 6 -5.968 -2.120 2.599 1.00 0.00 C ATOM 76 O ARG A 6 -5.460 -1.033 2.874 1.00 0.00 O ATOM 77 CB ARG A 6 -8.451 -2.128 2.295 1.00 0.00 C ATOM 78 CG ARG A 6 -8.932 -0.702 2.508 1.00 0.00 C ATOM 79 CD ARG A 6 -10.449 -0.629 2.563 1.00 0.00 C ATOM 80 NE ARG A 6 -10.921 0.715 2.886 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.940 1.218 4.119 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.514 0.492 5.146 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.385 2.449 4.325 1.00 0.00 N ATOM 0 H ARG A 6 -7.800 -4.093 0.957 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.010 -1.388 0.883 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.196 -2.671 1.713 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.377 -2.626 3.262 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.514 -0.310 3.435 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.565 -0.069 1.700 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.862 -0.937 1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.819 -1.332 3.309 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.256 1.303 2.122 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.170 -0.456 4.993 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.531 0.882 6.088 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.713 3.011 3.539 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.400 2.835 5.269 1.00 0.00 H new ATOM 97 N ALA A 7 -5.576 -3.263 3.154 1.00 0.00 N ATOM 98 CA ALA A 7 -4.504 -3.305 4.139 1.00 0.00 C ATOM 99 C ALA A 7 -3.176 -2.883 3.520 1.00 0.00 C ATOM 100 O ALA A 7 -2.318 -2.313 4.195 1.00 0.00 O ATOM 101 CB ALA A 7 -4.391 -4.699 4.737 1.00 0.00 C ATOM 0 H ALA A 7 -5.986 -4.172 2.937 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.745 -2.600 4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.586 -4.716 5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.330 -4.964 5.222 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.176 -5.418 3.946 1.00 0.00 H new ATOM 107 N ALA A 8 -3.012 -3.167 2.232 1.00 0.00 N ATOM 108 CA ALA A 8 -1.788 -2.816 1.523 1.00 0.00 C ATOM 109 C ALA A 8 -1.959 -1.531 0.715 1.00 0.00 C ATOM 110 O ALA A 8 -1.151 -1.230 -0.163 1.00 0.00 O ATOM 111 CB ALA A 8 -1.361 -3.958 0.615 1.00 0.00 C ATOM 0 H ALA A 8 -3.711 -3.639 1.659 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.009 -2.641 2.265 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.446 -3.683 0.091 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.183 -4.851 1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.148 -4.159 -0.111 1.00 0.00 H new ATOM 117 N ARG A 9 -3.013 -0.775 1.015 1.00 0.00 N ATOM 118 CA ARG A 9 -3.280 0.474 0.313 1.00 0.00 C ATOM 119 C ARG A 9 -2.907 1.673 1.179 1.00 0.00 C ATOM 120 O ARG A 9 -2.457 2.701 0.673 1.00 0.00 O ATOM 121 CB ARG A 9 -4.755 0.555 -0.085 1.00 0.00 C ATOM 122 CG ARG A 9 -5.109 1.819 -0.851 1.00 0.00 C ATOM 123 CD ARG A 9 -4.525 1.802 -2.255 1.00 0.00 C ATOM 124 NE ARG A 9 -3.186 2.384 -2.299 1.00 0.00 N ATOM 125 CZ ARG A 9 -2.593 2.796 -3.417 1.00 0.00 C ATOM 126 NH1 ARG A 9 -3.217 2.693 -4.584 1.00 0.00 N ATOM 127 NH2 ARG A 9 -1.374 3.315 -3.368 1.00 0.00 N ATOM 0 H ARG A 9 -3.694 -1.007 1.738 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.667 0.495 -0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.006 -0.312 -0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.369 0.501 0.814 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.193 1.920 -0.908 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.736 2.689 -0.311 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.486 0.775 -2.619 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.182 2.354 -2.927 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.675 2.480 -1.421 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.156 2.297 -4.627 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.758 3.010 -5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.891 3.398 -2.474 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.919 3.631 -4.225 1.00 0.00 H new ATOM 141 N LEU A 10 -3.098 1.533 2.486 1.00 0.00 N ATOM 142 CA LEU A 10 -2.782 2.604 3.424 1.00 0.00 C ATOM 143 C LEU A 10 -1.417 2.381 4.068 1.00 0.00 C ATOM 144 O LEU A 10 -0.743 3.334 4.461 1.00 0.00 O ATOM 145 CB LEU A 10 -3.859 2.697 4.507 1.00 0.00 C ATOM 146 CG LEU A 10 -5.255 3.076 4.003 1.00 0.00 C ATOM 147 CD1 LEU A 10 -6.192 1.880 4.072 1.00 0.00 C ATOM 148 CD2 LEU A 10 -5.815 4.240 4.805 1.00 0.00 C ATOM 0 H LEU A 10 -3.470 0.688 2.920 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.752 3.541 2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.922 1.736 5.018 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.545 3.432 5.248 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.171 3.386 2.961 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.179 2.169 3.710 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.800 1.074 3.452 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.270 1.538 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.807 4.495 4.432 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.883 3.958 5.856 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.156 5.103 4.703 1.00 0.00 H new ATOM 160 N ALA A 11 -1.014 1.120 4.174 1.00 0.00 N ATOM 161 CA ALA A 11 0.271 0.775 4.771 1.00 0.00 C ATOM 162 C ALA A 11 1.424 1.345 3.954 1.00 0.00 C ATOM 163 O ALA A 11 2.349 1.946 4.501 1.00 0.00 O ATOM 164 CB ALA A 11 0.405 -0.735 4.896 1.00 0.00 C ATOM 0 H ALA A 11 -1.559 0.319 3.854 1.00 0.00 H new ATOM 0 HA ALA A 11 0.313 1.216 5.767 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.369 -0.979 5.343 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.396 -1.120 5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.338 -1.189 3.907 1.00 0.00 H new ATOM 170 N LYS A 12 1.362 1.152 2.641 1.00 0.00 N ATOM 171 CA LYS A 12 2.402 1.648 1.746 1.00 0.00 C ATOM 172 C LYS A 12 3.762 1.062 2.114 1.00 0.00 C ATOM 173 O LYS A 12 4.785 1.743 2.034 1.00 0.00 O ATOM 174 CB LYS A 12 2.462 3.176 1.797 1.00 0.00 C ATOM 175 CG LYS A 12 1.136 3.848 1.476 1.00 0.00 C ATOM 176 CD LYS A 12 1.334 5.107 0.647 1.00 0.00 C ATOM 177 CE LYS A 12 0.095 5.436 -0.170 1.00 0.00 C ATOM 178 NZ LYS A 12 -1.060 5.800 0.696 1.00 0.00 N ATOM 0 H LYS A 12 0.603 0.656 2.173 1.00 0.00 H new ATOM 0 HA LYS A 12 2.153 1.334 0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.786 3.486 2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.217 3.525 1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.496 3.152 0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.621 4.099 2.403 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.570 5.944 1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.186 4.975 -0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.315 6.261 -0.847 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.171 4.578 -0.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.880 6.034 0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.298 4.997 1.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.810 6.624 1.280 1.00 0.00 H new ATOM 192 N MET A 13 3.766 -0.204 2.518 1.00 0.00 N ATOM 193 CA MET A 13 5.001 -0.880 2.899 1.00 0.00 C ATOM 194 C MET A 13 5.567 -1.692 1.737 1.00 0.00 C ATOM 195 O MET A 13 6.358 -2.614 1.940 1.00 0.00 O ATOM 196 CB MET A 13 4.756 -1.791 4.102 1.00 0.00 C ATOM 197 CG MET A 13 6.027 -2.180 4.839 1.00 0.00 C ATOM 198 SD MET A 13 6.925 -0.753 5.476 1.00 0.00 S ATOM 199 CE MET A 13 8.548 -1.035 4.774 1.00 0.00 C ATOM 0 H MET A 13 2.929 -0.782 2.590 1.00 0.00 H new ATOM 0 HA MET A 13 5.731 -0.117 3.169 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.082 -1.289 4.796 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.250 -2.696 3.765 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.774 -2.844 5.666 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.675 -2.741 4.166 1.00 0.00 H new ATOM 0 HE1 MET A 13 9.220 -0.233 5.078 1.00 0.00 H new ATOM 0 HE2 MET A 13 8.937 -1.989 5.129 1.00 0.00 H new ATOM 0 HE3 MET A 13 8.476 -1.055 3.687 1.00 0.00 H new ATOM 209 N SER A 14 5.162 -1.346 0.518 1.00 0.00 N ATOM 210 CA SER A 14 5.634 -2.044 -0.675 1.00 0.00 C ATOM 211 C SER A 14 5.405 -3.548 -0.559 1.00 0.00 C ATOM 212 O SER A 14 6.323 -4.301 -0.230 1.00 0.00 O ATOM 213 CB SER A 14 7.119 -1.759 -0.902 1.00 0.00 C ATOM 214 OG SER A 14 7.627 -2.526 -1.980 1.00 0.00 O ATOM 0 H SER A 14 4.508 -0.586 0.330 1.00 0.00 H new ATOM 0 HA SER A 14 5.064 -1.676 -1.528 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.262 -0.698 -1.108 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.679 -1.986 0.005 1.00 0.00 H new ATOM 0 HG SER A 14 8.578 -2.324 -2.106 1.00 0.00 H new ATOM 220 N ALA A 15 4.179 -3.980 -0.833 1.00 0.00 N ATOM 221 CA ALA A 15 3.835 -5.395 -0.760 1.00 0.00 C ATOM 222 C ALA A 15 4.682 -6.213 -1.729 1.00 0.00 C ATOM 223 O ALA A 15 5.280 -5.670 -2.657 1.00 0.00 O ATOM 224 CB ALA A 15 2.356 -5.593 -1.052 1.00 0.00 C ATOM 0 H ALA A 15 3.408 -3.371 -1.107 1.00 0.00 H new ATOM 0 HA ALA A 15 4.044 -5.745 0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.113 -6.654 -0.994 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.764 -5.044 -0.319 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.130 -5.223 -2.052 1.00 0.00 H new ATOM 230 N TYR A 16 4.730 -7.522 -1.506 1.00 0.00 N ATOM 231 CA TYR A 16 5.506 -8.414 -2.361 1.00 0.00 C ATOM 232 C TYR A 16 5.011 -8.355 -3.801 1.00 0.00 C ATOM 233 O TYR A 16 4.003 -7.710 -4.096 1.00 0.00 O ATOM 234 CB TYR A 16 5.430 -9.850 -1.839 1.00 0.00 C ATOM 235 CG TYR A 16 6.548 -10.210 -0.888 1.00 0.00 C ATOM 236 CD1 TYR A 16 7.766 -10.680 -1.363 1.00 0.00 C ATOM 237 CD2 TYR A 16 6.386 -10.078 0.486 1.00 0.00 C ATOM 238 CE1 TYR A 16 8.791 -11.009 -0.496 1.00 0.00 C ATOM 239 CE2 TYR A 16 7.407 -10.405 1.359 1.00 0.00 C ATOM 240 CZ TYR A 16 8.606 -10.870 0.864 1.00 0.00 C ATOM 241 OH TYR A 16 9.625 -11.196 1.730 1.00 0.00 O ATOM 0 H TYR A 16 4.242 -7.989 -0.742 1.00 0.00 H new ATOM 0 HA TYR A 16 6.544 -8.083 -2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.475 -9.994 -1.334 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.450 -10.537 -2.685 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.914 -10.790 -2.427 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.448 -9.714 0.878 1.00 0.00 H new ATOM 0 HE1 TYR A 16 9.732 -11.373 -0.881 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.265 -10.296 2.424 1.00 0.00 H new ATOM 0 HH TYR A 16 9.333 -11.040 2.652 1.00 0.00 H new ATOM 251 N ALA A 17 5.723 -9.030 -4.697 1.00 0.00 N ATOM 252 CA ALA A 17 5.356 -9.053 -6.107 1.00 0.00 C ATOM 253 C ALA A 17 5.365 -7.647 -6.698 1.00 0.00 C ATOM 254 O ALA A 17 5.484 -6.660 -5.975 1.00 0.00 O ATOM 255 CB ALA A 17 3.987 -9.694 -6.285 1.00 0.00 C ATOM 0 H ALA A 17 6.559 -9.569 -4.471 1.00 0.00 H new ATOM 0 HA ALA A 17 6.096 -9.649 -6.641 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.725 -9.705 -7.343 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.012 -10.716 -5.907 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.242 -9.121 -5.733 1.00 0.00 H new ATOM 261 N ALA A 18 5.237 -7.566 -8.019 1.00 0.00 N ATOM 262 CA ALA A 18 5.230 -6.281 -8.707 1.00 0.00 C ATOM 263 C ALA A 18 3.820 -5.706 -8.777 1.00 0.00 C ATOM 264 O ALA A 18 3.119 -5.874 -9.775 1.00 0.00 O ATOM 265 CB ALA A 18 5.811 -6.429 -10.105 1.00 0.00 C ATOM 0 H ALA A 18 5.137 -8.374 -8.633 1.00 0.00 H new ATOM 0 HA ALA A 18 5.850 -5.588 -8.139 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.800 -5.462 -10.608 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.837 -6.790 -10.036 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.213 -7.141 -10.674 1.00 0.00 H new ATOM 271 N GLN A 19 3.410 -5.026 -7.712 1.00 0.00 N ATOM 272 CA GLN A 19 2.083 -4.427 -7.653 1.00 0.00 C ATOM 273 C GLN A 19 2.130 -2.954 -8.051 1.00 0.00 C ATOM 274 O GLN A 19 1.175 -2.424 -8.617 1.00 0.00 O ATOM 275 CB GLN A 19 1.499 -4.568 -6.246 1.00 0.00 C ATOM 276 CG GLN A 19 1.315 -6.013 -5.807 1.00 0.00 C ATOM 277 CD GLN A 19 -0.017 -6.589 -6.242 1.00 0.00 C ATOM 278 OE1 GLN A 19 -0.934 -6.741 -5.435 1.00 0.00 O ATOM 279 NE2 GLN A 19 -0.131 -6.915 -7.525 1.00 0.00 N ATOM 0 H GLN A 19 3.978 -4.876 -6.878 1.00 0.00 H new ATOM 0 HA GLN A 19 1.443 -4.955 -8.360 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.154 -4.062 -5.537 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.535 -4.060 -6.209 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.121 -6.620 -6.220 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.395 -6.072 -4.722 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.655 -6.772 -8.159 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.004 -7.308 -7.876 1.00 0.00 H new ATOM 288 N ARG A 20 3.248 -2.300 -7.751 1.00 0.00 N ATOM 289 CA ARG A 20 3.418 -0.889 -8.078 1.00 0.00 C ATOM 290 C ARG A 20 4.896 -0.542 -8.239 1.00 0.00 C ATOM 291 O ARG A 20 5.350 -0.205 -9.333 1.00 0.00 O ATOM 292 CB ARG A 20 2.787 -0.012 -6.994 1.00 0.00 C ATOM 293 CG ARG A 20 1.884 1.080 -7.544 1.00 0.00 C ATOM 294 CD ARG A 20 0.781 1.442 -6.561 1.00 0.00 C ATOM 295 NE ARG A 20 0.938 2.795 -6.033 1.00 0.00 N ATOM 296 CZ ARG A 20 1.797 3.120 -5.070 1.00 0.00 C ATOM 297 NH1 ARG A 20 2.585 2.196 -4.533 1.00 0.00 N ATOM 298 NH2 ARG A 20 1.871 4.373 -4.644 1.00 0.00 N ATOM 0 H ARG A 20 4.049 -2.724 -7.283 1.00 0.00 H new ATOM 0 HA ARG A 20 2.915 -0.697 -9.026 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.210 -0.643 -6.318 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.579 0.447 -6.403 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.478 1.966 -7.768 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.441 0.748 -8.483 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.187 1.356 -7.055 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.782 0.729 -5.736 1.00 0.00 H new ATOM 0 HE ARG A 20 0.355 3.534 -6.426 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.534 1.231 -4.858 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.241 2.452 -3.795 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.270 5.088 -5.054 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.529 4.623 -3.906 1.00 0.00 H new ATOM 312 N LEU A 21 5.639 -0.624 -7.141 1.00 0.00 N ATOM 313 CA LEU A 21 7.066 -0.319 -7.158 1.00 0.00 C ATOM 314 C LEU A 21 7.876 -1.480 -6.592 1.00 0.00 C ATOM 315 O LEU A 21 7.532 -2.041 -5.551 1.00 0.00 O ATOM 316 CB LEU A 21 7.347 0.953 -6.355 1.00 0.00 C ATOM 317 CG LEU A 21 7.193 2.259 -7.135 1.00 0.00 C ATOM 318 CD1 LEU A 21 5.787 2.816 -6.974 1.00 0.00 C ATOM 319 CD2 LEU A 21 8.227 3.278 -6.679 1.00 0.00 C ATOM 0 H LEU A 21 5.277 -0.899 -6.228 1.00 0.00 H new ATOM 0 HA LEU A 21 7.366 -0.160 -8.194 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.675 0.979 -5.497 1.00 0.00 H new ATOM 0 HB3 LEU A 21 8.363 0.900 -5.963 1.00 0.00 H new ATOM 0 HG LEU A 21 7.359 2.049 -8.192 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.697 3.745 -7.536 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.064 2.093 -7.351 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.591 3.010 -5.919 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.102 4.201 -7.245 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.092 3.483 -5.617 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.228 2.881 -6.848 1.00 0.00 H new ATOM 331 N ALA A 22 8.953 -1.837 -7.283 1.00 0.00 N ATOM 332 CA ALA A 22 9.811 -2.933 -6.849 1.00 0.00 C ATOM 333 C ALA A 22 11.285 -2.571 -7.001 1.00 0.00 C ATOM 334 O ALA A 22 12.071 -2.723 -6.066 1.00 0.00 O ATOM 335 CB ALA A 22 9.493 -4.194 -7.636 1.00 0.00 C ATOM 0 H ALA A 22 9.253 -1.383 -8.146 1.00 0.00 H new ATOM 0 HA ALA A 22 9.616 -3.117 -5.792 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.141 -5.004 -7.302 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.452 -4.471 -7.473 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.658 -4.012 -8.698 1.00 0.00 H new ATOM 341 N ASN A 23 11.653 -2.089 -8.184 1.00 0.00 N ATOM 342 CA ASN A 23 13.032 -1.706 -8.457 1.00 0.00 C ATOM 343 C ASN A 23 13.378 -0.389 -7.766 1.00 0.00 C ATOM 344 O ASN A 23 13.833 -0.434 -6.604 1.00 0.00 O ATOM 345 CB ASN A 23 13.261 -1.579 -9.964 1.00 0.00 C ATOM 346 CG ASN A 23 14.724 -1.706 -10.340 1.00 0.00 C ATOM 347 OD1 ASN A 23 15.289 -0.826 -10.989 1.00 0.00 O ATOM 348 ND2 ASN A 23 15.346 -2.806 -9.931 1.00 0.00 N ATOM 349 OXT ASN A 23 13.190 0.674 -8.394 1.00 0.00 O ATOM 0 H ASN A 23 11.015 -1.955 -8.968 1.00 0.00 H new ATOM 0 HA ASN A 23 13.683 -2.486 -8.062 1.00 0.00 H new ATOM 0 HB2 ASN A 23 12.688 -2.348 -10.482 1.00 0.00 H new ATOM 0 HB3 ASN A 23 12.883 -0.615 -10.306 1.00 0.00 H new ATOM 0 HD21 ASN A 23 16.332 -2.947 -10.153 1.00 0.00 H new ATOM 0 HD22 ASN A 23 14.838 -3.510 -9.395 1.00 0.00 H new TER 356 ASN A 23