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+ -111:sc= 0.0476 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.402 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 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= -0.308 X(o=-0.31,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.233 -9.109 5.137 1.00 0.00 N ATOM 2 CA GLU A 1 -13.783 -9.170 4.814 1.00 0.00 C ATOM 3 C GLU A 1 -13.556 -9.674 3.392 1.00 0.00 C ATOM 4 O GLU A 1 -14.392 -10.384 2.834 1.00 0.00 O ATOM 5 CB GLU A 1 -13.100 -10.100 5.818 1.00 0.00 C ATOM 6 CG GLU A 1 -11.586 -9.953 5.851 1.00 0.00 C ATOM 7 CD GLU A 1 -11.138 -8.706 6.585 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.762 -7.642 6.385 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.163 -8.791 7.360 1.00 0.00 O ATOM 0 H1 GLU A 1 -15.528 -8.115 5.224 1.00 0.00 H new ATOM 0 H2 GLU A 1 -15.777 -9.567 4.378 1.00 0.00 H new ATOM 0 H3 GLU A 1 -15.410 -9.602 6.035 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.359 -8.168 4.879 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.498 -9.902 6.813 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.351 -11.132 5.574 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.150 -10.829 6.331 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.205 -9.926 4.830 1.00 0.00 H new ATOM 18 N THR A 2 -12.420 -9.301 2.812 1.00 0.00 N ATOM 19 CA THR A 2 -12.083 -9.715 1.455 1.00 0.00 C ATOM 20 C THR A 2 -10.579 -9.633 1.219 1.00 0.00 C ATOM 21 O THR A 2 -9.827 -9.193 2.088 1.00 0.00 O ATOM 22 CB THR A 2 -12.819 -8.844 0.437 1.00 0.00 C ATOM 23 OG1 THR A 2 -12.406 -9.156 -0.882 1.00 0.00 O ATOM 24 CG2 THR A 2 -12.600 -7.361 0.647 1.00 0.00 C ATOM 0 H THR A 2 -11.717 -8.713 3.260 1.00 0.00 H new ATOM 0 HA THR A 2 -12.396 -10.752 1.330 1.00 0.00 H new ATOM 0 HB THR A 2 -13.877 -9.063 0.582 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.889 -8.589 -1.519 1.00 0.00 H new ATOM 0 HG21 THR A 2 -13.150 -6.801 -0.109 1.00 0.00 H new ATOM 0 HG22 THR A 2 -12.955 -7.078 1.638 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.537 -7.135 0.564 1.00 0.00 H new ATOM 32 N SER A 3 -10.147 -10.059 0.036 1.00 0.00 N ATOM 33 CA SER A 3 -8.732 -10.033 -0.315 1.00 0.00 C ATOM 34 C SER A 3 -8.318 -8.649 -0.806 1.00 0.00 C ATOM 35 O SER A 3 -7.186 -8.216 -0.591 1.00 0.00 O ATOM 36 CB SER A 3 -8.432 -11.078 -1.391 1.00 0.00 C ATOM 37 OG SER A 3 -9.017 -10.718 -2.631 1.00 0.00 O ATOM 0 H SER A 3 -10.756 -10.426 -0.695 1.00 0.00 H new ATOM 0 HA SER A 3 -8.158 -10.268 0.581 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.354 -11.181 -1.511 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.812 -12.049 -1.075 1.00 0.00 H new ATOM 0 HG SER A 3 -8.809 -11.402 -3.302 1.00 0.00 H new ATOM 43 N GLU A 4 -9.243 -7.960 -1.466 1.00 0.00 N ATOM 44 CA GLU A 4 -8.974 -6.625 -1.987 1.00 0.00 C ATOM 45 C GLU A 4 -8.604 -5.665 -0.859 1.00 0.00 C ATOM 46 O GLU A 4 -7.800 -4.752 -1.047 1.00 0.00 O ATOM 47 CB GLU A 4 -10.195 -6.097 -2.746 1.00 0.00 C ATOM 48 CG GLU A 4 -9.952 -5.917 -4.237 1.00 0.00 C ATOM 49 CD GLU A 4 -10.875 -6.768 -5.087 1.00 0.00 C ATOM 50 OE1 GLU A 4 -12.107 -6.607 -4.971 1.00 0.00 O ATOM 51 OE2 GLU A 4 -10.364 -7.598 -5.870 1.00 0.00 O ATOM 0 H GLU A 4 -10.185 -8.304 -1.653 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.130 -6.691 -2.673 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.028 -6.785 -2.602 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.494 -5.141 -2.317 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.088 -4.868 -4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.917 -6.171 -4.466 1.00 0.00 H new ATOM 58 N GLU A 5 -9.196 -5.880 0.311 1.00 0.00 N ATOM 59 CA GLU A 5 -8.929 -5.034 1.468 1.00 0.00 C ATOM 60 C GLU A 5 -7.496 -5.216 1.956 1.00 0.00 C ATOM 61 O GLU A 5 -6.822 -4.248 2.310 1.00 0.00 O ATOM 62 CB GLU A 5 -9.909 -5.354 2.597 1.00 0.00 C ATOM 63 CG GLU A 5 -11.329 -4.886 2.322 1.00 0.00 C ATOM 64 CD GLU A 5 -11.702 -3.651 3.118 1.00 0.00 C ATOM 65 OE1 GLU A 5 -10.832 -2.773 3.294 1.00 0.00 O ATOM 66 OE2 GLU A 5 -12.865 -3.563 3.567 1.00 0.00 O ATOM 0 H GLU A 5 -9.863 -6.632 0.483 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.061 -3.995 1.165 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.917 -6.431 2.766 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.554 -4.890 3.517 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.438 -4.674 1.258 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.025 -5.691 2.560 1.00 0.00 H new ATOM 73 N ARG A 6 -7.034 -6.463 1.972 1.00 0.00 N ATOM 74 CA ARG A 6 -5.680 -6.771 2.416 1.00 0.00 C ATOM 75 C ARG A 6 -4.649 -6.235 1.428 1.00 0.00 C ATOM 76 O ARG A 6 -3.611 -5.706 1.825 1.00 0.00 O ATOM 77 CB ARG A 6 -5.508 -8.282 2.586 1.00 0.00 C ATOM 78 CG ARG A 6 -4.725 -8.669 3.831 1.00 0.00 C ATOM 79 CD ARG A 6 -5.236 -9.969 4.433 1.00 0.00 C ATOM 80 NE ARG A 6 -5.696 -9.792 5.807 1.00 0.00 N ATOM 81 CZ ARG A 6 -6.487 -10.655 6.442 1.00 0.00 C ATOM 82 NH1 ARG A 6 -6.907 -11.755 5.829 1.00 0.00 N ATOM 83 NH2 ARG A 6 -6.859 -10.417 7.692 1.00 0.00 N ATOM 0 H ARG A 6 -7.578 -7.276 1.682 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.519 -6.285 3.378 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.492 -8.749 2.626 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.000 -8.683 1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.670 -8.774 3.580 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.799 -7.871 4.570 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.054 -10.354 3.824 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.442 -10.716 4.410 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.394 -8.958 6.311 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.624 -11.942 4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.513 -12.413 6.320 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.539 -9.573 8.167 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.465 -11.078 8.178 1.00 0.00 H new ATOM 97 N ALA A 7 -4.943 -6.375 0.140 1.00 0.00 N ATOM 98 CA ALA A 7 -4.041 -5.904 -0.904 1.00 0.00 C ATOM 99 C ALA A 7 -4.038 -4.382 -0.979 1.00 0.00 C ATOM 100 O ALA A 7 -3.030 -3.770 -1.334 1.00 0.00 O ATOM 101 CB ALA A 7 -4.432 -6.500 -2.248 1.00 0.00 C ATOM 0 H ALA A 7 -5.798 -6.810 -0.206 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.032 -6.232 -0.654 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.750 -6.140 -3.018 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.376 -7.587 -2.194 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.450 -6.201 -2.496 1.00 0.00 H new ATOM 107 N ALA A 8 -5.171 -3.776 -0.640 1.00 0.00 N ATOM 108 CA ALA A 8 -5.297 -2.323 -0.667 1.00 0.00 C ATOM 109 C ALA A 8 -4.469 -1.681 0.440 1.00 0.00 C ATOM 110 O ALA A 8 -4.022 -0.541 0.311 1.00 0.00 O ATOM 111 CB ALA A 8 -6.758 -1.920 -0.538 1.00 0.00 C ATOM 0 H ALA A 8 -6.014 -4.268 -0.344 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.915 -1.966 -1.623 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.839 -0.833 -0.559 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.327 -2.343 -1.366 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.157 -2.295 0.404 1.00 0.00 H new ATOM 117 N ARG A 9 -4.268 -2.419 1.528 1.00 0.00 N ATOM 118 CA ARG A 9 -3.495 -1.920 2.658 1.00 0.00 C ATOM 119 C ARG A 9 -2.001 -1.926 2.343 1.00 0.00 C ATOM 120 O ARG A 9 -1.309 -0.930 2.553 1.00 0.00 O ATOM 121 CB ARG A 9 -3.772 -2.764 3.905 1.00 0.00 C ATOM 122 CG ARG A 9 -4.140 -1.940 5.127 1.00 0.00 C ATOM 123 CD ARG A 9 -2.922 -1.641 5.985 1.00 0.00 C ATOM 124 NE ARG A 9 -2.243 -2.861 6.416 1.00 0.00 N ATOM 125 CZ ARG A 9 -1.187 -2.875 7.226 1.00 0.00 C ATOM 126 NH1 ARG A 9 -0.687 -1.738 7.696 1.00 0.00 N ATOM 127 NH2 ARG A 9 -0.629 -4.028 7.568 1.00 0.00 N ATOM 0 H ARG A 9 -4.630 -3.365 1.650 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.801 -0.892 2.850 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.582 -3.461 3.689 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.889 -3.362 4.132 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.602 -1.005 4.811 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.881 -2.477 5.720 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.226 -1.018 5.422 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.227 -1.067 6.860 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.599 -3.754 6.076 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.112 -0.848 7.437 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.122 -1.755 8.316 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.009 -4.904 7.210 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.180 -4.039 8.189 1.00 0.00 H new ATOM 141 N LEU A 10 -1.510 -3.054 1.840 1.00 0.00 N ATOM 142 CA LEU A 10 -0.098 -3.187 1.498 1.00 0.00 C ATOM 143 C LEU A 10 0.270 -2.277 0.330 1.00 0.00 C ATOM 144 O LEU A 10 1.429 -1.889 0.176 1.00 0.00 O ATOM 145 CB LEU A 10 0.233 -4.640 1.155 1.00 0.00 C ATOM 146 CG LEU A 10 -0.609 -5.251 0.033 1.00 0.00 C ATOM 147 CD1 LEU A 10 0.028 -4.982 -1.322 1.00 0.00 C ATOM 148 CD2 LEU A 10 -0.784 -6.746 0.256 1.00 0.00 C ATOM 0 H LEU A 10 -2.068 -3.889 1.660 1.00 0.00 H new ATOM 0 HA LEU A 10 0.488 -2.885 2.366 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.284 -4.700 0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.109 -5.246 2.052 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.593 -4.783 0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.586 -5.424 -2.107 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.102 -3.906 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.025 -5.422 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.385 -7.166 -0.550 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.193 -7.229 0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.286 -6.915 1.209 1.00 0.00 H new ATOM 160 N ALA A 11 -0.719 -1.938 -0.491 1.00 0.00 N ATOM 161 CA ALA A 11 -0.493 -1.072 -1.641 1.00 0.00 C ATOM 162 C ALA A 11 -0.573 0.397 -1.242 1.00 0.00 C ATOM 163 O ALA A 11 0.084 1.250 -1.837 1.00 0.00 O ATOM 164 CB ALA A 11 -1.500 -1.378 -2.740 1.00 0.00 C ATOM 0 H ALA A 11 -1.684 -2.250 -0.381 1.00 0.00 H new ATOM 0 HA ALA A 11 0.510 -1.266 -2.020 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.319 -0.723 -3.592 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.394 -2.417 -3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.510 -1.213 -2.364 1.00 0.00 H new ATOM 170 N LYS A 12 -1.382 0.683 -0.227 1.00 0.00 N ATOM 171 CA LYS A 12 -1.551 2.047 0.257 1.00 0.00 C ATOM 172 C LYS A 12 -0.367 2.463 1.123 1.00 0.00 C ATOM 173 O LYS A 12 0.157 3.569 0.984 1.00 0.00 O ATOM 174 CB LYS A 12 -2.849 2.165 1.056 1.00 0.00 C ATOM 175 CG LYS A 12 -3.134 3.575 1.548 1.00 0.00 C ATOM 176 CD LYS A 12 -4.628 3.839 1.647 1.00 0.00 C ATOM 177 CE LYS A 12 -4.970 4.657 2.882 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.149 6.101 2.559 1.00 0.00 N ATOM 0 H LYS A 12 -1.931 -0.013 0.277 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.600 2.713 -0.605 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.680 1.831 0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.801 1.493 1.913 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.672 3.721 2.524 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.680 4.297 0.869 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.965 4.367 0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.165 2.891 1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.884 4.270 3.333 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.178 4.546 3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.381 6.625 3.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.269 6.477 2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.922 6.210 1.872 1.00 0.00 H new ATOM 192 N MET A 13 0.051 1.571 2.013 1.00 0.00 N ATOM 193 CA MET A 13 1.175 1.845 2.900 1.00 0.00 C ATOM 194 C MET A 13 2.478 1.929 2.112 1.00 0.00 C ATOM 195 O MET A 13 3.353 2.737 2.424 1.00 0.00 O ATOM 196 CB MET A 13 1.280 0.760 3.976 1.00 0.00 C ATOM 197 CG MET A 13 0.753 1.195 5.333 1.00 0.00 C ATOM 198 SD MET A 13 2.065 1.714 6.454 1.00 0.00 S ATOM 199 CE MET A 13 1.122 2.088 7.930 1.00 0.00 C ATOM 0 H MET A 13 -0.372 0.651 2.140 1.00 0.00 H new ATOM 0 HA MET A 13 1.001 2.807 3.383 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.729 -0.121 3.647 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.324 0.462 4.079 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.049 2.016 5.199 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.199 0.372 5.784 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.797 2.424 8.717 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.400 2.875 7.711 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.595 1.193 8.261 1.00 0.00 H new ATOM 209 N SER A 14 2.599 1.090 1.089 1.00 0.00 N ATOM 210 CA SER A 14 3.794 1.071 0.255 1.00 0.00 C ATOM 211 C SER A 14 3.887 2.337 -0.591 1.00 0.00 C ATOM 212 O SER A 14 4.981 2.809 -0.900 1.00 0.00 O ATOM 213 CB SER A 14 3.790 -0.162 -0.651 1.00 0.00 C ATOM 214 OG SER A 14 5.002 -0.264 -1.380 1.00 0.00 O ATOM 0 H SER A 14 1.884 0.415 0.818 1.00 0.00 H new ATOM 0 HA SER A 14 4.664 1.029 0.911 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.648 -1.059 -0.049 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.950 -0.106 -1.343 1.00 0.00 H new ATOM 0 HG SER A 14 4.975 -1.061 -1.950 1.00 0.00 H new ATOM 220 N ALA A 15 2.733 2.882 -0.961 1.00 0.00 N ATOM 221 CA ALA A 15 2.685 4.094 -1.769 1.00 0.00 C ATOM 222 C ALA A 15 3.179 5.299 -0.978 1.00 0.00 C ATOM 223 O ALA A 15 3.953 6.112 -1.483 1.00 0.00 O ATOM 224 CB ALA A 15 1.271 4.335 -2.275 1.00 0.00 C ATOM 0 H ALA A 15 1.819 2.503 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 15 3.346 3.958 -2.625 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.250 5.243 -2.877 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.953 3.489 -2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.595 4.446 -1.427 1.00 0.00 H new ATOM 230 N TYR A 16 2.726 5.410 0.267 1.00 0.00 N ATOM 231 CA TYR A 16 3.123 6.517 1.129 1.00 0.00 C ATOM 232 C TYR A 16 4.611 6.448 1.450 1.00 0.00 C ATOM 233 O TYR A 16 5.268 7.476 1.622 1.00 0.00 O ATOM 234 CB TYR A 16 2.308 6.498 2.425 1.00 0.00 C ATOM 235 CG TYR A 16 2.446 7.761 3.245 1.00 0.00 C ATOM 236 CD1 TYR A 16 2.384 9.012 2.645 1.00 0.00 C ATOM 237 CD2 TYR A 16 2.639 7.701 4.619 1.00 0.00 C ATOM 238 CE1 TYR A 16 2.509 10.168 3.391 1.00 0.00 C ATOM 239 CE2 TYR A 16 2.765 8.853 5.372 1.00 0.00 C ATOM 240 CZ TYR A 16 2.700 10.084 4.754 1.00 0.00 C ATOM 241 OH TYR A 16 2.825 11.233 5.500 1.00 0.00 O ATOM 0 H TYR A 16 2.084 4.747 0.701 1.00 0.00 H new ATOM 0 HA TYR A 16 2.927 7.448 0.598 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.257 6.346 2.181 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.621 5.646 3.029 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.236 9.082 1.578 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.691 6.739 5.107 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.457 11.133 2.909 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.914 8.789 6.440 1.00 0.00 H new ATOM 0 HH TYR A 16 2.953 10.999 6.443 1.00 0.00 H new ATOM 251 N ALA A 17 5.140 5.232 1.528 1.00 0.00 N ATOM 252 CA ALA A 17 6.552 5.030 1.826 1.00 0.00 C ATOM 253 C ALA A 17 7.429 5.472 0.659 1.00 0.00 C ATOM 254 O ALA A 17 8.496 6.051 0.857 1.00 0.00 O ATOM 255 CB ALA A 17 6.816 3.569 2.164 1.00 0.00 C ATOM 0 H ALA A 17 4.611 4.371 1.389 1.00 0.00 H new ATOM 0 HA ALA A 17 6.807 5.644 2.690 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.875 3.432 2.385 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.224 3.284 3.034 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.538 2.943 1.316 1.00 0.00 H new ATOM 261 N ALA A 18 6.970 5.195 -0.557 1.00 0.00 N ATOM 262 CA ALA A 18 7.711 5.565 -1.756 1.00 0.00 C ATOM 263 C ALA A 18 7.741 7.078 -1.936 1.00 0.00 C ATOM 264 O ALA A 18 8.707 7.633 -2.459 1.00 0.00 O ATOM 265 CB ALA A 18 7.104 4.895 -2.979 1.00 0.00 C ATOM 0 H ALA A 18 6.088 4.715 -0.738 1.00 0.00 H new ATOM 0 HA ALA A 18 8.738 5.220 -1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.667 5.180 -3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.142 3.812 -2.857 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.067 5.211 -3.090 1.00 0.00 H new ATOM 271 N GLN A 19 6.674 7.742 -1.502 1.00 0.00 N ATOM 272 CA GLN A 19 6.578 9.193 -1.615 1.00 0.00 C ATOM 273 C GLN A 19 7.396 9.878 -0.526 1.00 0.00 C ATOM 274 O GLN A 19 7.942 10.961 -0.736 1.00 0.00 O ATOM 275 CB GLN A 19 5.117 9.635 -1.528 1.00 0.00 C ATOM 276 CG GLN A 19 4.312 9.332 -2.781 1.00 0.00 C ATOM 277 CD GLN A 19 2.837 9.642 -2.616 1.00 0.00 C ATOM 278 OE1 GLN A 19 2.301 10.536 -3.272 1.00 0.00 O ATOM 279 NE2 GLN A 19 2.171 8.903 -1.736 1.00 0.00 N ATOM 0 H GLN A 19 5.864 7.298 -1.069 1.00 0.00 H new ATOM 0 HA GLN A 19 6.981 9.486 -2.584 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.647 9.142 -0.677 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.082 10.707 -1.334 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.710 9.912 -3.613 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.432 8.280 -3.040 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.655 8.172 -1.214 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.176 9.066 -1.582 1.00 0.00 H new ATOM 288 N ARG A 20 7.476 9.240 0.637 1.00 0.00 N ATOM 289 CA ARG A 20 8.228 9.790 1.759 1.00 0.00 C ATOM 290 C ARG A 20 9.704 9.933 1.406 1.00 0.00 C ATOM 291 O ARG A 20 10.344 10.924 1.758 1.00 0.00 O ATOM 292 CB ARG A 20 8.070 8.896 2.991 1.00 0.00 C ATOM 293 CG ARG A 20 7.991 9.669 4.298 1.00 0.00 C ATOM 294 CD ARG A 20 6.995 9.040 5.258 1.00 0.00 C ATOM 295 NE ARG A 20 7.522 7.825 5.876 1.00 0.00 N ATOM 296 CZ ARG A 20 6.762 6.903 6.463 1.00 0.00 C ATOM 297 NH1 ARG A 20 5.445 7.054 6.515 1.00 0.00 N ATOM 298 NH2 ARG A 20 7.322 5.828 7.000 1.00 0.00 N ATOM 0 H ARG A 20 7.030 8.343 0.827 1.00 0.00 H new ATOM 0 HA ARG A 20 7.829 10.780 1.982 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.168 8.294 2.880 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.911 8.204 3.038 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.976 9.701 4.763 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.701 10.700 4.095 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.737 9.759 6.035 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.075 8.805 4.723 1.00 0.00 H new ATOM 0 HE ARG A 20 8.531 7.675 5.856 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.010 7.880 6.104 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.868 6.344 6.966 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.334 5.708 6.963 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.741 5.121 7.450 1.00 0.00 H new ATOM 312 N LEU A 21 10.241 8.938 0.708 1.00 0.00 N ATOM 313 CA LEU A 21 11.642 8.953 0.306 1.00 0.00 C ATOM 314 C LEU A 21 11.838 9.794 -0.951 1.00 0.00 C ATOM 315 O LEU A 21 12.886 10.412 -1.140 1.00 0.00 O ATOM 316 CB LEU A 21 12.140 7.526 0.062 1.00 0.00 C ATOM 317 CG LEU A 21 12.304 6.674 1.322 1.00 0.00 C ATOM 318 CD1 LEU A 21 11.923 5.228 1.044 1.00 0.00 C ATOM 319 CD2 LEU A 21 13.732 6.761 1.840 1.00 0.00 C ATOM 0 H LEU A 21 9.726 8.110 0.409 1.00 0.00 H new ATOM 0 HA LEU A 21 12.221 9.399 1.114 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.444 7.024 -0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.100 7.575 -0.453 1.00 0.00 H new ATOM 0 HG LEU A 21 11.634 7.062 2.090 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.046 4.638 1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.883 5.182 0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.566 4.827 0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.832 6.149 2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.419 6.399 1.075 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.970 7.797 2.080 1.00 0.00 H new ATOM 331 N ALA A 22 10.823 9.813 -1.808 1.00 0.00 N ATOM 332 CA ALA A 22 10.883 10.578 -3.048 1.00 0.00 C ATOM 333 C ALA A 22 11.004 12.071 -2.766 1.00 0.00 C ATOM 334 O ALA A 22 12.089 12.646 -2.859 1.00 0.00 O ATOM 335 CB ALA A 22 9.656 10.296 -3.902 1.00 0.00 C ATOM 0 H ALA A 22 9.949 9.307 -1.667 1.00 0.00 H new ATOM 0 HA ALA A 22 11.772 10.266 -3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.714 10.874 -4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.616 9.233 -4.141 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.758 10.579 -3.353 1.00 0.00 H new ATOM 341 N ASN A 23 9.883 12.693 -2.421 1.00 0.00 N ATOM 342 CA ASN A 23 9.860 14.121 -2.123 1.00 0.00 C ATOM 343 C ASN A 23 9.154 14.389 -0.798 1.00 0.00 C ATOM 344 O ASN A 23 8.983 15.576 -0.448 1.00 0.00 O ATOM 345 CB ASN A 23 9.163 14.886 -3.250 1.00 0.00 C ATOM 346 CG ASN A 23 10.140 15.402 -4.288 1.00 0.00 C ATOM 347 OD1 ASN A 23 11.350 15.226 -4.159 1.00 0.00 O ATOM 348 ND2 ASN A 23 9.616 16.047 -5.324 1.00 0.00 N ATOM 349 OXT ASN A 23 8.776 13.409 -0.121 1.00 0.00 O ATOM 0 H ASN A 23 8.977 12.231 -2.340 1.00 0.00 H new ATOM 0 HA ASN A 23 10.890 14.467 -2.041 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.435 14.234 -3.733 1.00 0.00 H new ATOM 0 HB3 ASN A 23 8.609 15.724 -2.828 1.00 0.00 H new ATOM 0 HD21 ASN A 23 10.224 16.419 -6.053 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.606 16.170 -5.390 1.00 0.00 H new TER 356 ASN A 23