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= -0.382 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0209) 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= -0.0682 X(o=-0.068,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.218 K(o=-0.22,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.143 -5.644 -5.235 1.00 0.00 N ATOM 2 CA GLU A 1 -11.430 -5.126 -4.038 1.00 0.00 C ATOM 3 C GLU A 1 -11.761 -5.951 -2.799 1.00 0.00 C ATOM 4 O GLU A 1 -12.925 -6.245 -2.529 1.00 0.00 O ATOM 5 CB GLU A 1 -11.834 -3.666 -3.824 1.00 0.00 C ATOM 6 CG GLU A 1 -10.884 -2.671 -4.473 1.00 0.00 C ATOM 7 CD GLU A 1 -11.595 -1.695 -5.389 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.525 -2.124 -6.106 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.224 -0.503 -5.392 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.899 -5.064 -6.063 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.860 -6.630 -5.408 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.169 -5.602 -5.073 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.355 -5.199 -4.203 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.836 -3.513 -4.224 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.883 -3.464 -2.754 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.359 -2.116 -3.696 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.130 -3.214 -5.043 1.00 0.00 H new ATOM 18 N THR A 2 -10.727 -6.323 -2.049 1.00 0.00 N ATOM 19 CA THR A 2 -10.908 -7.114 -0.837 1.00 0.00 C ATOM 20 C THR A 2 -10.299 -6.409 0.369 1.00 0.00 C ATOM 21 O THR A 2 -9.710 -5.335 0.240 1.00 0.00 O ATOM 22 CB THR A 2 -10.275 -8.496 -1.008 1.00 0.00 C ATOM 23 OG1 THR A 2 -10.406 -9.257 0.181 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.805 -8.442 -1.358 1.00 0.00 C ATOM 0 H THR A 2 -9.757 -6.089 -2.260 1.00 0.00 H new ATOM 0 HA THR A 2 -11.978 -7.230 -0.664 1.00 0.00 H new ATOM 0 HB THR A 2 -10.812 -8.959 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.997 -10.138 0.052 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.419 -9.456 -1.465 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.674 -7.903 -2.296 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.261 -7.928 -0.566 1.00 0.00 H new ATOM 32 N SER A 3 -10.444 -7.018 1.541 1.00 0.00 N ATOM 33 CA SER A 3 -9.907 -6.448 2.770 1.00 0.00 C ATOM 34 C SER A 3 -8.381 -6.459 2.754 1.00 0.00 C ATOM 35 O SER A 3 -7.738 -5.584 3.333 1.00 0.00 O ATOM 36 CB SER A 3 -10.423 -7.224 3.984 1.00 0.00 C ATOM 37 OG SER A 3 -10.809 -6.344 5.027 1.00 0.00 O ATOM 0 H SER A 3 -10.929 -7.907 1.665 1.00 0.00 H new ATOM 0 HA SER A 3 -10.243 -5.413 2.839 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.273 -7.840 3.691 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.648 -7.901 4.343 1.00 0.00 H new ATOM 0 HG SER A 3 -11.136 -6.865 5.790 1.00 0.00 H new ATOM 43 N GLU A 4 -7.809 -7.456 2.087 1.00 0.00 N ATOM 44 CA GLU A 4 -6.360 -7.582 1.995 1.00 0.00 C ATOM 45 C GLU A 4 -5.760 -6.409 1.225 1.00 0.00 C ATOM 46 O GLU A 4 -4.777 -5.807 1.658 1.00 0.00 O ATOM 47 CB GLU A 4 -5.984 -8.900 1.315 1.00 0.00 C ATOM 48 CG GLU A 4 -5.693 -10.028 2.292 1.00 0.00 C ATOM 49 CD GLU A 4 -4.506 -10.871 1.872 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.589 -11.527 0.812 1.00 0.00 O ATOM 51 OE2 GLU A 4 -3.493 -10.876 2.604 1.00 0.00 O ATOM 0 H GLU A 4 -8.328 -8.188 1.602 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.954 -7.575 3.007 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.797 -9.203 0.655 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.107 -8.738 0.688 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.504 -9.608 3.280 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.573 -10.665 2.379 1.00 0.00 H new ATOM 58 N GLU A 5 -6.358 -6.089 0.082 1.00 0.00 N ATOM 59 CA GLU A 5 -5.883 -4.987 -0.748 1.00 0.00 C ATOM 60 C GLU A 5 -5.933 -3.669 0.019 1.00 0.00 C ATOM 61 O GLU A 5 -5.113 -2.779 -0.203 1.00 0.00 O ATOM 62 CB GLU A 5 -6.722 -4.882 -2.022 1.00 0.00 C ATOM 63 CG GLU A 5 -6.351 -5.908 -3.080 1.00 0.00 C ATOM 64 CD GLU A 5 -5.489 -5.324 -4.181 1.00 0.00 C ATOM 65 OE1 GLU A 5 -5.949 -4.377 -4.855 1.00 0.00 O ATOM 66 OE2 GLU A 5 -4.356 -5.812 -4.371 1.00 0.00 O ATOM 0 H GLU A 5 -7.172 -6.577 -0.291 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.847 -5.189 -1.020 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.775 -5.002 -1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.608 -3.882 -2.441 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.820 -6.735 -2.608 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.261 -6.320 -3.516 1.00 0.00 H new ATOM 73 N ARG A 6 -6.902 -3.552 0.921 1.00 0.00 N ATOM 74 CA ARG A 6 -7.059 -2.343 1.721 1.00 0.00 C ATOM 75 C ARG A 6 -5.880 -2.164 2.673 1.00 0.00 C ATOM 76 O ARG A 6 -5.323 -1.072 2.787 1.00 0.00 O ATOM 77 CB ARG A 6 -8.366 -2.397 2.515 1.00 0.00 C ATOM 78 CG ARG A 6 -8.943 -1.026 2.830 1.00 0.00 C ATOM 79 CD ARG A 6 -10.215 -0.758 2.041 1.00 0.00 C ATOM 80 NE ARG A 6 -11.157 0.071 2.788 1.00 0.00 N ATOM 81 CZ ARG A 6 -12.417 0.282 2.412 1.00 0.00 C ATOM 82 NH1 ARG A 6 -12.888 -0.274 1.303 1.00 0.00 N ATOM 83 NH2 ARG A 6 -13.208 1.050 3.149 1.00 0.00 N ATOM 0 H ARG A 6 -7.590 -4.279 1.116 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.089 -1.490 1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.101 -2.971 1.950 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.193 -2.932 3.448 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.155 -0.956 3.897 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.204 -0.258 2.601 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.962 -0.264 1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.689 -1.705 1.785 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.831 0.514 3.647 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.284 -0.867 0.733 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.854 -0.109 1.020 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.851 1.479 4.003 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -14.173 1.212 2.862 1.00 0.00 H new ATOM 97 N ALA A 7 -5.507 -3.243 3.353 1.00 0.00 N ATOM 98 CA ALA A 7 -4.395 -3.206 4.296 1.00 0.00 C ATOM 99 C ALA A 7 -3.103 -2.783 3.605 1.00 0.00 C ATOM 100 O ALA A 7 -2.236 -2.161 4.216 1.00 0.00 O ATOM 101 CB ALA A 7 -4.222 -4.564 4.959 1.00 0.00 C ATOM 0 H ALA A 7 -5.958 -4.154 3.269 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.624 -2.466 5.063 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.389 -4.523 5.661 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.134 -4.826 5.494 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.019 -5.317 4.198 1.00 0.00 H new ATOM 107 N ALA A 8 -2.982 -3.126 2.326 1.00 0.00 N ATOM 108 CA ALA A 8 -1.796 -2.782 1.552 1.00 0.00 C ATOM 109 C ALA A 8 -1.913 -1.381 0.963 1.00 0.00 C ATOM 110 O ALA A 8 -0.912 -0.689 0.778 1.00 0.00 O ATOM 111 CB ALA A 8 -1.573 -3.804 0.447 1.00 0.00 C ATOM 0 H ALA A 8 -3.691 -3.642 1.805 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.937 -2.795 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.684 -3.535 -0.123 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.437 -4.792 0.887 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.438 -3.818 -0.215 1.00 0.00 H new ATOM 117 N ARG A 9 -3.141 -0.968 0.669 1.00 0.00 N ATOM 118 CA ARG A 9 -3.389 0.352 0.100 1.00 0.00 C ATOM 119 C ARG A 9 -3.079 1.450 1.113 1.00 0.00 C ATOM 120 O ARG A 9 -2.586 2.519 0.753 1.00 0.00 O ATOM 121 CB ARG A 9 -4.842 0.466 -0.365 1.00 0.00 C ATOM 122 CG ARG A 9 -5.104 1.673 -1.251 1.00 0.00 C ATOM 123 CD ARG A 9 -6.166 1.376 -2.296 1.00 0.00 C ATOM 124 NE ARG A 9 -6.272 2.444 -3.289 1.00 0.00 N ATOM 125 CZ ARG A 9 -7.080 2.396 -4.345 1.00 0.00 C ATOM 126 NH1 ARG A 9 -7.853 1.337 -4.553 1.00 0.00 N ATOM 127 NH2 ARG A 9 -7.115 3.411 -5.199 1.00 0.00 N ATOM 0 H ARG A 9 -3.981 -1.528 0.815 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.729 0.479 -0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.113 -0.439 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.491 0.519 0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.422 2.515 -0.636 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.179 1.971 -1.745 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.929 0.437 -2.797 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.130 1.241 -1.805 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.693 3.274 -3.165 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.830 0.553 -3.901 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.470 1.307 -5.365 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.523 4.227 -5.046 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.734 3.375 -6.009 1.00 0.00 H new ATOM 141 N LEU A 10 -3.372 1.178 2.380 1.00 0.00 N ATOM 142 CA LEU A 10 -3.124 2.142 3.445 1.00 0.00 C ATOM 143 C LEU A 10 -1.629 2.299 3.700 1.00 0.00 C ATOM 144 O LEU A 10 -1.157 3.384 4.041 1.00 0.00 O ATOM 145 CB LEU A 10 -3.830 1.707 4.731 1.00 0.00 C ATOM 146 CG LEU A 10 -5.303 2.110 4.829 1.00 0.00 C ATOM 147 CD1 LEU A 10 -6.203 0.955 4.415 1.00 0.00 C ATOM 148 CD2 LEU A 10 -5.639 2.570 6.240 1.00 0.00 C ATOM 0 H LEU A 10 -3.781 0.298 2.694 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.523 3.106 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.759 0.623 4.817 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.296 2.130 5.582 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.477 2.942 4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.246 1.261 4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.982 0.673 3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.026 0.103 5.071 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.691 2.852 6.290 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.447 1.759 6.942 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.020 3.429 6.500 1.00 0.00 H new ATOM 160 N ALA A 11 -0.888 1.208 3.533 1.00 0.00 N ATOM 161 CA ALA A 11 0.555 1.226 3.745 1.00 0.00 C ATOM 162 C ALA A 11 1.261 2.010 2.645 1.00 0.00 C ATOM 163 O ALA A 11 2.307 2.618 2.876 1.00 0.00 O ATOM 164 CB ALA A 11 1.094 -0.195 3.812 1.00 0.00 C ATOM 0 H ALA A 11 -1.262 0.302 3.252 1.00 0.00 H new ATOM 0 HA ALA A 11 0.753 1.724 4.694 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.172 -0.168 3.970 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.619 -0.726 4.637 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.878 -0.711 2.876 1.00 0.00 H new ATOM 170 N LYS A 12 0.684 1.992 1.448 1.00 0.00 N ATOM 171 CA LYS A 12 1.258 2.703 0.311 1.00 0.00 C ATOM 172 C LYS A 12 2.646 2.165 -0.022 1.00 0.00 C ATOM 173 O LYS A 12 3.535 2.918 -0.421 1.00 0.00 O ATOM 174 CB LYS A 12 1.332 4.203 0.605 1.00 0.00 C ATOM 175 CG LYS A 12 0.697 5.066 -0.475 1.00 0.00 C ATOM 176 CD LYS A 12 -0.703 5.513 -0.084 1.00 0.00 C ATOM 177 CE LYS A 12 -0.745 6.997 0.243 1.00 0.00 C ATOM 178 NZ LYS A 12 0.158 7.341 1.377 1.00 0.00 N ATOM 0 H LYS A 12 -0.181 1.493 1.240 1.00 0.00 H new ATOM 0 HA LYS A 12 0.611 2.543 -0.552 1.00 0.00 H new ATOM 0 HB2 LYS A 12 0.838 4.403 1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.377 4.491 0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.321 5.941 -0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.653 4.507 -1.409 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.395 5.300 -0.899 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.041 4.940 0.779 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.457 7.571 -0.638 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.766 7.285 0.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.013 8.335 1.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.055 6.727 2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.147 7.201 1.088 1.00 0.00 H new ATOM 192 N MET A 13 2.826 0.859 0.145 1.00 0.00 N ATOM 193 CA MET A 13 4.107 0.221 -0.138 1.00 0.00 C ATOM 194 C MET A 13 4.342 0.119 -1.641 1.00 0.00 C ATOM 195 O MET A 13 5.476 0.212 -2.110 1.00 0.00 O ATOM 196 CB MET A 13 4.158 -1.172 0.496 1.00 0.00 C ATOM 197 CG MET A 13 4.837 -1.196 1.856 1.00 0.00 C ATOM 198 SD MET A 13 6.544 -1.769 1.769 1.00 0.00 S ATOM 199 CE MET A 13 7.268 -0.887 3.151 1.00 0.00 C ATOM 0 H MET A 13 2.101 0.222 0.475 1.00 0.00 H new ATOM 0 HA MET A 13 4.896 0.837 0.294 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.142 -1.553 0.600 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.685 -1.849 -0.176 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.815 -0.195 2.286 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.274 -1.844 2.528 1.00 0.00 H new ATOM 0 HE1 MET A 13 8.326 -1.138 3.229 1.00 0.00 H new ATOM 0 HE2 MET A 13 7.160 0.186 2.994 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.759 -1.172 4.072 1.00 0.00 H new ATOM 209 N SER A 14 3.263 -0.075 -2.392 1.00 0.00 N ATOM 210 CA SER A 14 3.351 -0.192 -3.843 1.00 0.00 C ATOM 211 C SER A 14 2.632 0.967 -4.526 1.00 0.00 C ATOM 212 O SER A 14 1.497 1.297 -4.180 1.00 0.00 O ATOM 213 CB SER A 14 2.753 -1.523 -4.305 1.00 0.00 C ATOM 214 OG SER A 14 3.765 -2.496 -4.497 1.00 0.00 O ATOM 0 H SER A 14 2.317 -0.155 -2.020 1.00 0.00 H new ATOM 0 HA SER A 14 4.404 -0.158 -4.123 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.036 -1.880 -3.565 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.204 -1.376 -5.235 1.00 0.00 H new ATOM 0 HG SER A 14 3.358 -3.338 -4.790 1.00 0.00 H new ATOM 220 N ALA A 15 3.299 1.580 -5.498 1.00 0.00 N ATOM 221 CA ALA A 15 2.724 2.702 -6.229 1.00 0.00 C ATOM 222 C ALA A 15 1.892 2.216 -7.411 1.00 0.00 C ATOM 223 O ALA A 15 0.883 2.828 -7.766 1.00 0.00 O ATOM 224 CB ALA A 15 3.822 3.641 -6.705 1.00 0.00 C ATOM 0 H ALA A 15 4.238 1.318 -5.797 1.00 0.00 H new ATOM 0 HA ALA A 15 2.065 3.246 -5.552 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.378 4.474 -7.249 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.373 4.022 -5.845 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.503 3.101 -7.362 1.00 0.00 H new ATOM 230 N TYR A 16 2.320 1.114 -8.016 1.00 0.00 N ATOM 231 CA TYR A 16 1.614 0.545 -9.159 1.00 0.00 C ATOM 232 C TYR A 16 2.258 -0.767 -9.598 1.00 0.00 C ATOM 233 O TYR A 16 3.482 -0.878 -9.665 1.00 0.00 O ATOM 234 CB TYR A 16 1.604 1.536 -10.324 1.00 0.00 C ATOM 235 CG TYR A 16 0.602 1.192 -11.402 1.00 0.00 C ATOM 236 CD1 TYR A 16 0.821 0.126 -12.266 1.00 0.00 C ATOM 237 CD2 TYR A 16 -0.564 1.931 -11.555 1.00 0.00 C ATOM 238 CE1 TYR A 16 -0.093 -0.192 -13.253 1.00 0.00 C ATOM 239 CE2 TYR A 16 -1.483 1.619 -12.539 1.00 0.00 C ATOM 240 CZ TYR A 16 -1.242 0.557 -13.386 1.00 0.00 C ATOM 241 OH TYR A 16 -2.155 0.244 -14.366 1.00 0.00 O ATOM 0 H TYR A 16 3.153 0.596 -7.734 1.00 0.00 H new ATOM 0 HA TYR A 16 0.587 0.342 -8.855 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.385 2.533 -9.941 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.600 1.576 -10.765 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.720 -0.464 -12.165 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.756 2.763 -10.894 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.093 -1.024 -13.917 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.385 2.203 -12.644 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.909 0.869 -14.323 1.00 0.00 H new ATOM 251 N ALA A 17 1.424 -1.758 -9.894 1.00 0.00 N ATOM 252 CA ALA A 17 1.910 -3.063 -10.327 1.00 0.00 C ATOM 253 C ALA A 17 0.758 -3.959 -10.768 1.00 0.00 C ATOM 254 O ALA A 17 -0.360 -3.841 -10.267 1.00 0.00 O ATOM 255 CB ALA A 17 2.701 -3.727 -9.210 1.00 0.00 C ATOM 0 H ALA A 17 0.408 -1.682 -9.842 1.00 0.00 H new ATOM 0 HA ALA A 17 2.567 -2.914 -11.184 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.058 -4.700 -9.546 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.552 -3.100 -8.945 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.060 -3.857 -8.338 1.00 0.00 H new ATOM 261 N ALA A 18 1.038 -4.855 -11.709 1.00 0.00 N ATOM 262 CA ALA A 18 0.024 -5.770 -12.217 1.00 0.00 C ATOM 263 C ALA A 18 -0.060 -7.027 -11.357 1.00 0.00 C ATOM 264 O ALA A 18 0.397 -8.099 -11.757 1.00 0.00 O ATOM 265 CB ALA A 18 0.321 -6.136 -13.663 1.00 0.00 C ATOM 0 H ALA A 18 1.958 -4.966 -12.135 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.941 -5.266 -12.173 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.444 -6.820 -14.030 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.324 -5.233 -14.274 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.297 -6.618 -13.723 1.00 0.00 H new ATOM 271 N GLN A 19 -0.649 -6.889 -10.174 1.00 0.00 N ATOM 272 CA GLN A 19 -0.794 -8.013 -9.257 1.00 0.00 C ATOM 273 C GLN A 19 -2.183 -8.634 -9.371 1.00 0.00 C ATOM 274 O GLN A 19 -2.771 -9.052 -8.374 1.00 0.00 O ATOM 275 CB GLN A 19 -0.540 -7.560 -7.818 1.00 0.00 C ATOM 276 CG GLN A 19 0.220 -8.579 -6.984 1.00 0.00 C ATOM 277 CD GLN A 19 -0.629 -9.181 -5.882 1.00 0.00 C ATOM 278 OE1 GLN A 19 -0.811 -10.396 -5.815 1.00 0.00 O ATOM 279 NE2 GLN A 19 -1.155 -8.330 -5.009 1.00 0.00 N ATOM 0 H GLN A 19 -1.034 -6.010 -9.828 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.056 -8.768 -9.528 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.021 -6.625 -7.834 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -1.496 -7.350 -7.338 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.584 -9.375 -7.633 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.095 -8.102 -6.543 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.978 -7.330 -5.102 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -1.736 -8.677 -4.245 1.00 0.00 H new ATOM 288 N ARG A 20 -2.702 -8.688 -10.593 1.00 0.00 N ATOM 289 CA ARG A 20 -4.022 -9.257 -10.838 1.00 0.00 C ATOM 290 C ARG A 20 -3.976 -10.781 -10.802 1.00 0.00 C ATOM 291 O ARG A 20 -4.961 -11.434 -10.457 1.00 0.00 O ATOM 292 CB ARG A 20 -4.562 -8.783 -12.189 1.00 0.00 C ATOM 293 CG ARG A 20 -6.051 -9.031 -12.371 1.00 0.00 C ATOM 294 CD ARG A 20 -6.867 -7.789 -12.053 1.00 0.00 C ATOM 295 NE ARG A 20 -8.291 -8.087 -11.928 1.00 0.00 N ATOM 296 CZ ARG A 20 -9.251 -7.168 -12.004 1.00 0.00 C ATOM 297 NH1 ARG A 20 -8.943 -5.892 -12.205 1.00 0.00 N ATOM 298 NH2 ARG A 20 -10.523 -7.524 -11.879 1.00 0.00 N ATOM 0 H ARG A 20 -2.229 -8.345 -11.429 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.689 -8.914 -10.047 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.364 -7.716 -12.296 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.018 -9.289 -12.986 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.246 -9.342 -13.397 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.366 -9.850 -11.724 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.506 -7.346 -11.124 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.719 -7.047 -12.838 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.566 -9.057 -11.773 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.967 -5.612 -12.302 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.682 -5.192 -12.262 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.766 -8.503 -11.725 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.258 -6.819 -11.937 1.00 0.00 H new ATOM 312 N LEU A 21 -2.826 -11.343 -11.163 1.00 0.00 N ATOM 313 CA LEU A 21 -2.652 -12.792 -11.172 1.00 0.00 C ATOM 314 C LEU A 21 -2.918 -13.381 -9.791 1.00 0.00 C ATOM 315 O LEU A 21 -2.382 -12.907 -8.788 1.00 0.00 O ATOM 316 CB LEU A 21 -1.237 -13.153 -11.631 1.00 0.00 C ATOM 317 CG LEU A 21 -0.110 -12.494 -10.831 1.00 0.00 C ATOM 318 CD1 LEU A 21 1.028 -13.477 -10.603 1.00 0.00 C ATOM 319 CD2 LEU A 21 0.393 -11.250 -11.548 1.00 0.00 C ATOM 0 H LEU A 21 -2.001 -10.817 -11.453 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.373 -13.216 -11.871 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.118 -14.235 -11.575 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.129 -12.875 -12.679 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.505 -12.196 -9.860 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.820 -12.991 -10.033 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.658 -14.339 -10.048 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.423 -13.806 -11.564 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.194 -10.793 -10.966 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.771 -11.525 -12.532 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.425 -10.539 -11.660 1.00 0.00 H new ATOM 331 N ALA A 22 -3.747 -14.419 -9.745 1.00 0.00 N ATOM 332 CA ALA A 22 -4.085 -15.074 -8.488 1.00 0.00 C ATOM 333 C ALA A 22 -3.302 -16.371 -8.316 1.00 0.00 C ATOM 334 O ALA A 22 -2.846 -16.693 -7.219 1.00 0.00 O ATOM 335 CB ALA A 22 -5.580 -15.344 -8.418 1.00 0.00 C ATOM 0 H ALA A 22 -4.197 -14.825 -10.565 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.810 -14.404 -7.673 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.817 -15.834 -7.474 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.123 -14.402 -8.485 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.872 -15.991 -9.245 1.00 0.00 H new ATOM 341 N ASN A 23 -3.151 -17.114 -9.408 1.00 0.00 N ATOM 342 CA ASN A 23 -2.422 -18.377 -9.377 1.00 0.00 C ATOM 343 C ASN A 23 -1.691 -18.616 -10.694 1.00 0.00 C ATOM 344 O ASN A 23 -2.220 -18.199 -11.747 1.00 0.00 O ATOM 345 CB ASN A 23 -3.381 -19.536 -9.095 1.00 0.00 C ATOM 346 CG ASN A 23 -2.755 -20.605 -8.222 1.00 0.00 C ATOM 347 OD1 ASN A 23 -1.646 -20.438 -7.715 1.00 0.00 O ATOM 348 ND2 ASN A 23 -3.465 -21.714 -8.044 1.00 0.00 N ATOM 349 OXT ASN A 23 -0.598 -19.217 -10.663 1.00 0.00 O ATOM 0 H ASN A 23 -3.523 -16.864 -10.324 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.683 -18.322 -8.577 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.277 -19.152 -8.608 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.697 -19.981 -10.039 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.095 -22.470 -7.468 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.380 -21.810 -8.484 1.00 0.00 H new TER 356 ASN A 23