USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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 ALA N :NH3+ -96:sc= 0.0441 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 167:sc= -0.0311 (180deg=-0.481) USER MOD Single : A 12 ASN : amide:sc= -0.367 X(o=-0.37,f=-0.066) USER MOD Single : A 13 SER OG : rot 17:sc= -1.96! USER MOD Single : A 15 GLN : amide:sc= -0.506 X(o=-0.51,f=-0.073) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 77:sc= 1.06 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 82:sc= 0.0445 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 152:sc= -0.506 (180deg=-1.61!) USER MOD Single : A 46 THR OG1 : rot -83:sc= 0.656 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -145:sc= -0.455 (180deg=-1.71!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -38.730 -9.987 14.973 1.00 0.00 N ATOM 2 CA ALA A 1 -38.140 -9.272 13.807 1.00 0.00 C ATOM 3 C ALA A 1 -36.804 -9.895 13.426 1.00 0.00 C ATOM 4 O ALA A 1 -36.100 -10.448 14.273 1.00 0.00 O ATOM 5 CB ALA A 1 -37.943 -7.791 14.119 1.00 0.00 C ATOM 0 H1 ALA A 1 -39.406 -10.702 14.636 1.00 0.00 H new ATOM 0 H2 ALA A 1 -37.974 -10.453 15.513 1.00 0.00 H new ATOM 0 H3 ALA A 1 -39.223 -9.306 15.585 1.00 0.00 H new ATOM 0 HA ALA A 1 -38.833 -9.364 12.971 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -37.511 -7.291 13.252 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -38.905 -7.338 14.357 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -37.272 -7.685 14.971 1.00 0.00 H new ATOM 13 N GLU A 2 -36.457 -9.803 12.146 1.00 0.00 N ATOM 14 CA GLU A 2 -35.201 -10.357 11.650 1.00 0.00 C ATOM 15 C GLU A 2 -34.407 -9.279 10.916 1.00 0.00 C ATOM 16 O GLU A 2 -34.724 -8.925 9.781 1.00 0.00 O ATOM 17 CB GLU A 2 -35.490 -11.540 10.717 1.00 0.00 C ATOM 18 CG GLU A 2 -34.243 -12.004 9.954 1.00 0.00 C ATOM 19 CD GLU A 2 -33.061 -12.163 10.904 1.00 0.00 C ATOM 20 OE1 GLU A 2 -33.200 -12.888 11.911 1.00 0.00 O ATOM 21 OE2 GLU A 2 -31.999 -11.562 10.638 1.00 0.00 O ATOM 0 H GLU A 2 -37.028 -9.350 11.433 1.00 0.00 H new ATOM 0 HA GLU A 2 -34.606 -10.711 12.492 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -35.885 -12.371 11.301 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -36.264 -11.256 10.004 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -34.446 -12.952 9.456 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -33.996 -11.282 9.176 1.00 0.00 H new ATOM 28 N GLY A 3 -33.378 -8.754 11.579 1.00 0.00 N ATOM 29 CA GLY A 3 -32.534 -7.711 11.014 1.00 0.00 C ATOM 30 C GLY A 3 -32.223 -7.972 9.543 1.00 0.00 C ATOM 31 O GLY A 3 -32.417 -9.082 9.044 1.00 0.00 O ATOM 0 H GLY A 3 -33.109 -9.041 12.520 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -33.031 -6.746 11.115 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -31.603 -7.651 11.578 1.00 0.00 H new ATOM 35 N ASP A 4 -31.737 -6.944 8.854 1.00 0.00 N ATOM 36 CA ASP A 4 -31.396 -7.059 7.440 1.00 0.00 C ATOM 37 C ASP A 4 -29.898 -6.916 7.233 1.00 0.00 C ATOM 38 O ASP A 4 -29.438 -5.913 6.688 1.00 0.00 O ATOM 39 CB ASP A 4 -32.113 -5.979 6.634 1.00 0.00 C ATOM 40 CG ASP A 4 -33.365 -6.550 5.983 1.00 0.00 C ATOM 41 OD1 ASP A 4 -34.433 -6.531 6.628 1.00 0.00 O ATOM 42 OD2 ASP A 4 -33.275 -7.014 4.827 1.00 0.00 O ATOM 0 H ASP A 4 -31.570 -6.020 9.253 1.00 0.00 H new ATOM 0 HA ASP A 4 -31.713 -8.045 7.099 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -32.381 -5.147 7.285 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -31.445 -5.583 5.869 1.00 0.00 H new ATOM 47 N ASP A 5 -29.132 -7.914 7.660 1.00 0.00 N ATOM 48 CA ASP A 5 -27.689 -7.860 7.495 1.00 0.00 C ATOM 49 C ASP A 5 -27.182 -9.019 6.650 1.00 0.00 C ATOM 50 O ASP A 5 -26.195 -9.666 7.001 1.00 0.00 O ATOM 51 CB ASP A 5 -27.001 -7.866 8.851 1.00 0.00 C ATOM 52 CG ASP A 5 -25.796 -6.934 8.836 1.00 0.00 C ATOM 53 OD1 ASP A 5 -25.126 -6.843 7.785 1.00 0.00 O ATOM 54 OD2 ASP A 5 -25.523 -6.295 9.874 1.00 0.00 O ATOM 0 H ASP A 5 -29.482 -8.757 8.116 1.00 0.00 H new ATOM 0 HA ASP A 5 -27.450 -6.932 6.975 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -27.703 -7.552 9.624 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -26.683 -8.878 9.101 1.00 0.00 H new ATOM 59 N PRO A 6 -27.820 -9.272 5.501 1.00 0.00 N ATOM 60 CA PRO A 6 -27.394 -10.330 4.581 1.00 0.00 C ATOM 61 C PRO A 6 -26.104 -9.929 3.872 1.00 0.00 C ATOM 62 O PRO A 6 -25.418 -10.761 3.278 1.00 0.00 O ATOM 63 CB PRO A 6 -28.545 -10.441 3.589 1.00 0.00 C ATOM 64 CG PRO A 6 -29.209 -9.105 3.620 1.00 0.00 C ATOM 65 CD PRO A 6 -28.999 -8.552 4.999 1.00 0.00 C ATOM 0 HA PRO A 6 -27.186 -11.273 5.086 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.183 -10.679 2.589 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -29.237 -11.233 3.874 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -28.781 -8.442 2.868 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -30.272 -9.196 3.397 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.828 -7.476 4.975 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.869 -8.722 5.633 1.00 0.00 H new ATOM 73 N ALA A 7 -25.787 -8.633 3.944 1.00 0.00 N ATOM 74 CA ALA A 7 -24.590 -8.084 3.325 1.00 0.00 C ATOM 75 C ALA A 7 -23.352 -8.479 4.119 1.00 0.00 C ATOM 76 O ALA A 7 -22.261 -8.613 3.562 1.00 0.00 O ATOM 77 CB ALA A 7 -24.697 -6.559 3.258 1.00 0.00 C ATOM 0 H ALA A 7 -26.355 -7.941 4.433 1.00 0.00 H new ATOM 0 HA ALA A 7 -24.501 -8.486 2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -23.799 -6.151 2.794 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -25.569 -6.281 2.666 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -24.799 -6.157 4.266 1.00 0.00 H new ATOM 83 N LYS A 8 -23.522 -8.664 5.426 1.00 0.00 N ATOM 84 CA LYS A 8 -22.412 -9.042 6.294 1.00 0.00 C ATOM 85 C LYS A 8 -21.713 -10.287 5.759 1.00 0.00 C ATOM 86 O LYS A 8 -20.537 -10.518 6.041 1.00 0.00 O ATOM 87 CB LYS A 8 -22.919 -9.293 7.712 1.00 0.00 C ATOM 88 CG LYS A 8 -23.797 -10.540 7.778 1.00 0.00 C ATOM 89 CD LYS A 8 -23.025 -11.729 8.352 1.00 0.00 C ATOM 90 CE LYS A 8 -23.954 -12.879 8.755 1.00 0.00 C ATOM 91 NZ LYS A 8 -25.226 -12.867 7.974 1.00 0.00 N ATOM 0 H LYS A 8 -24.416 -8.558 5.905 1.00 0.00 H new ATOM 0 HA LYS A 8 -21.692 -8.223 6.313 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.072 -9.407 8.388 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.487 -8.428 8.055 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -24.673 -10.339 8.395 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -24.160 -10.786 6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.307 -12.085 7.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.453 -11.404 9.221 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -23.443 -13.829 8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -24.180 -12.807 9.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -25.726 -13.769 8.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -25.827 -12.084 8.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -25.012 -12.740 6.964 1.00 0.00 H new ATOM 105 N ALA A 9 -22.441 -11.088 4.987 1.00 0.00 N ATOM 106 CA ALA A 9 -21.887 -12.311 4.415 1.00 0.00 C ATOM 107 C ALA A 9 -21.031 -11.989 3.195 1.00 0.00 C ATOM 108 O ALA A 9 -19.811 -12.155 3.221 1.00 0.00 O ATOM 109 CB ALA A 9 -23.014 -13.262 4.023 1.00 0.00 C ATOM 0 H ALA A 9 -23.416 -10.912 4.743 1.00 0.00 H new ATOM 0 HA ALA A 9 -21.259 -12.791 5.165 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -22.591 -14.172 3.597 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -23.601 -13.514 4.906 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -23.656 -12.781 3.285 1.00 0.00 H new ATOM 115 N ALA A 10 -21.676 -11.529 2.127 1.00 0.00 N ATOM 116 CA ALA A 10 -20.971 -11.185 0.896 1.00 0.00 C ATOM 117 C ALA A 10 -19.822 -10.232 1.194 1.00 0.00 C ATOM 118 O ALA A 10 -18.735 -10.360 0.629 1.00 0.00 O ATOM 119 CB ALA A 10 -21.935 -10.545 -0.099 1.00 0.00 C ATOM 0 H ALA A 10 -22.685 -11.386 2.089 1.00 0.00 H new ATOM 0 HA ALA A 10 -20.565 -12.098 0.460 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -21.399 -10.292 -1.014 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -22.737 -11.246 -0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -22.358 -9.639 0.336 1.00 0.00 H new ATOM 125 N PHE A 11 -20.063 -9.276 2.087 1.00 0.00 N ATOM 126 CA PHE A 11 -19.040 -8.304 2.459 1.00 0.00 C ATOM 127 C PHE A 11 -17.778 -9.024 2.919 1.00 0.00 C ATOM 128 O PHE A 11 -16.668 -8.665 2.524 1.00 0.00 O ATOM 129 CB PHE A 11 -19.562 -7.386 3.569 1.00 0.00 C ATOM 130 CG PHE A 11 -18.639 -6.213 3.878 1.00 0.00 C ATOM 131 CD1 PHE A 11 -17.542 -5.946 3.066 1.00 0.00 C ATOM 132 CD2 PHE A 11 -18.890 -5.397 4.979 1.00 0.00 C ATOM 133 CE1 PHE A 11 -16.707 -4.879 3.352 1.00 0.00 C ATOM 134 CE2 PHE A 11 -18.051 -4.331 5.259 1.00 0.00 C ATOM 135 CZ PHE A 11 -16.961 -4.073 4.448 1.00 0.00 C ATOM 0 H PHE A 11 -20.956 -9.154 2.565 1.00 0.00 H new ATOM 0 HA PHE A 11 -18.799 -7.695 1.588 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -20.540 -7.001 3.280 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -19.706 -7.973 4.476 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -17.341 -6.573 2.210 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -19.740 -5.596 5.615 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -15.856 -4.675 2.719 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -18.249 -3.700 6.113 1.00 0.00 H new ATOM 0 HZ PHE A 11 -16.308 -3.242 4.670 1.00 0.00 H new ATOM 145 N ASN A 12 -17.954 -10.045 3.754 1.00 0.00 N ATOM 146 CA ASN A 12 -16.826 -10.820 4.266 1.00 0.00 C ATOM 147 C ASN A 12 -16.317 -11.814 3.220 1.00 0.00 C ATOM 148 O ASN A 12 -15.277 -12.443 3.413 1.00 0.00 O ATOM 149 CB ASN A 12 -17.246 -11.570 5.526 1.00 0.00 C ATOM 150 CG ASN A 12 -16.061 -11.718 6.471 1.00 0.00 C ATOM 151 OD1 ASN A 12 -15.715 -12.827 6.879 1.00 0.00 O ATOM 152 ND2 ASN A 12 -15.439 -10.598 6.819 1.00 0.00 N ATOM 0 H ASN A 12 -18.866 -10.355 4.090 1.00 0.00 H new ATOM 0 HA ASN A 12 -16.017 -10.128 4.501 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -18.053 -11.034 6.025 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -17.633 -12.554 5.260 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.638 -10.634 7.450 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -15.762 -9.701 6.455 1.00 0.00 H new ATOM 159 N SER A 13 -17.047 -11.960 2.113 1.00 0.00 N ATOM 160 CA SER A 13 -16.655 -12.884 1.055 1.00 0.00 C ATOM 161 C SER A 13 -15.717 -12.197 0.070 1.00 0.00 C ATOM 162 O SER A 13 -14.829 -12.831 -0.498 1.00 0.00 O ATOM 163 CB SER A 13 -17.896 -13.387 0.325 1.00 0.00 C ATOM 164 OG SER A 13 -19.010 -13.407 1.207 1.00 0.00 O ATOM 0 H SER A 13 -17.911 -11.450 1.929 1.00 0.00 H new ATOM 0 HA SER A 13 -16.132 -13.729 1.503 1.00 0.00 H new ATOM 0 HB2 SER A 13 -18.110 -12.744 -0.529 1.00 0.00 H new ATOM 0 HB3 SER A 13 -17.715 -14.388 -0.067 1.00 0.00 H new ATOM 0 HG SER A 13 -18.819 -12.847 1.988 1.00 0.00 H new ATOM 170 N LEU A 14 -15.919 -10.899 -0.128 1.00 0.00 N ATOM 171 CA LEU A 14 -15.086 -10.128 -1.046 1.00 0.00 C ATOM 172 C LEU A 14 -13.613 -10.305 -0.700 1.00 0.00 C ATOM 173 O LEU A 14 -12.742 -10.156 -1.557 1.00 0.00 O ATOM 174 CB LEU A 14 -15.469 -8.649 -0.988 1.00 0.00 C ATOM 175 CG LEU A 14 -14.550 -7.803 -1.870 1.00 0.00 C ATOM 176 CD1 LEU A 14 -14.744 -8.140 -3.349 1.00 0.00 C ATOM 177 CD2 LEU A 14 -14.770 -6.307 -1.630 1.00 0.00 C ATOM 0 H LEU A 14 -16.651 -10.359 0.334 1.00 0.00 H new ATOM 0 HA LEU A 14 -15.251 -10.494 -2.059 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -16.502 -8.526 -1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.414 -8.297 0.042 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.523 -8.043 -1.595 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.078 -7.524 -3.953 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -14.515 -9.193 -3.515 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -15.778 -7.944 -3.634 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -14.102 -5.733 -2.272 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -15.804 -6.050 -1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -14.561 -6.071 -0.586 1.00 0.00 H new ATOM 189 N GLN A 15 -13.343 -10.624 0.559 1.00 0.00 N ATOM 190 CA GLN A 15 -11.975 -10.823 1.027 1.00 0.00 C ATOM 191 C GLN A 15 -11.512 -12.246 0.739 1.00 0.00 C ATOM 192 O GLN A 15 -10.353 -12.476 0.392 1.00 0.00 O ATOM 193 CB GLN A 15 -11.894 -10.540 2.524 1.00 0.00 C ATOM 194 CG GLN A 15 -10.455 -10.298 2.965 1.00 0.00 C ATOM 195 CD GLN A 15 -10.315 -10.477 4.477 1.00 0.00 C ATOM 196 OE1 GLN A 15 -9.744 -9.624 5.156 1.00 0.00 O ATOM 197 NE2 GLN A 15 -10.835 -11.584 5.013 1.00 0.00 N ATOM 0 H GLN A 15 -14.055 -10.751 1.278 1.00 0.00 H new ATOM 0 HA GLN A 15 -11.320 -10.133 0.495 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -12.502 -9.668 2.765 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.310 -11.381 3.078 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.790 -10.990 2.449 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.148 -9.291 2.683 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -11.301 -12.269 4.418 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.766 -11.745 6.018 1.00 0.00 H new ATOM 206 N ALA A 16 -12.425 -13.200 0.883 1.00 0.00 N ATOM 207 CA ALA A 16 -12.118 -14.605 0.640 1.00 0.00 C ATOM 208 C ALA A 16 -11.588 -14.799 -0.774 1.00 0.00 C ATOM 209 O ALA A 16 -10.792 -15.701 -1.032 1.00 0.00 O ATOM 210 CB ALA A 16 -13.373 -15.451 0.845 1.00 0.00 C ATOM 0 H ALA A 16 -13.388 -13.025 1.168 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.350 -14.922 1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.139 -16.500 0.662 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -13.729 -15.332 1.868 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.148 -15.126 0.151 1.00 0.00 H new ATOM 216 N SER A 17 -12.037 -13.948 -1.688 1.00 0.00 N ATOM 217 CA SER A 17 -11.613 -14.023 -3.081 1.00 0.00 C ATOM 218 C SER A 17 -10.092 -14.050 -3.182 1.00 0.00 C ATOM 219 O SER A 17 -9.526 -14.825 -3.953 1.00 0.00 O ATOM 220 CB SER A 17 -12.159 -12.828 -3.854 1.00 0.00 C ATOM 221 OG SER A 17 -13.281 -13.216 -4.635 1.00 0.00 O ATOM 0 H SER A 17 -12.697 -13.196 -1.489 1.00 0.00 H new ATOM 0 HA SER A 17 -12.006 -14.944 -3.511 1.00 0.00 H new ATOM 0 HB2 SER A 17 -12.446 -12.038 -3.160 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.382 -12.418 -4.500 1.00 0.00 H new ATOM 0 HG SER A 17 -13.623 -12.439 -5.125 1.00 0.00 H new ATOM 227 N ALA A 18 -9.435 -13.193 -2.408 1.00 0.00 N ATOM 228 CA ALA A 18 -7.976 -13.113 -2.421 1.00 0.00 C ATOM 229 C ALA A 18 -7.362 -13.990 -1.335 1.00 0.00 C ATOM 230 O ALA A 18 -6.271 -14.523 -1.509 1.00 0.00 O ATOM 231 CB ALA A 18 -7.535 -11.665 -2.225 1.00 0.00 C ATOM 0 H ALA A 18 -9.887 -12.544 -1.764 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.627 -13.476 -3.388 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.446 -11.612 -2.236 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.936 -11.050 -3.031 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.907 -11.298 -1.269 1.00 0.00 H new ATOM 237 N THR A 19 -8.060 -14.142 -0.213 1.00 0.00 N ATOM 238 CA THR A 19 -7.561 -14.958 0.894 1.00 0.00 C ATOM 239 C THR A 19 -8.015 -16.408 0.753 1.00 0.00 C ATOM 240 O THR A 19 -8.155 -17.120 1.747 1.00 0.00 O ATOM 241 CB THR A 19 -8.060 -14.389 2.217 1.00 0.00 C ATOM 242 OG1 THR A 19 -8.269 -12.991 2.097 1.00 0.00 O ATOM 243 CG2 THR A 19 -7.069 -14.676 3.341 1.00 0.00 C ATOM 0 H THR A 19 -8.970 -13.713 -0.045 1.00 0.00 H new ATOM 0 HA THR A 19 -6.471 -14.936 0.873 1.00 0.00 H new ATOM 0 HB THR A 19 -9.006 -14.872 2.463 1.00 0.00 H new ATOM 0 HG1 THR A 19 -9.107 -12.826 1.616 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.447 -14.260 4.275 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.943 -15.753 3.448 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.108 -14.220 3.104 1.00 0.00 H new ATOM 251 N GLU A 20 -8.262 -16.835 -0.481 1.00 0.00 N ATOM 252 CA GLU A 20 -8.717 -18.177 -0.753 1.00 0.00 C ATOM 253 C GLU A 20 -7.566 -19.082 -1.239 1.00 0.00 C ATOM 254 O GLU A 20 -7.217 -20.049 -0.569 1.00 0.00 O ATOM 255 CB GLU A 20 -9.859 -18.089 -1.773 1.00 0.00 C ATOM 256 CG GLU A 20 -10.023 -19.375 -2.554 1.00 0.00 C ATOM 257 CD GLU A 20 -11.495 -19.675 -2.800 1.00 0.00 C ATOM 258 OE1 GLU A 20 -12.326 -19.332 -1.932 1.00 0.00 O ATOM 259 OE2 GLU A 20 -11.816 -20.253 -3.859 1.00 0.00 O ATOM 0 H GLU A 20 -8.150 -16.256 -1.313 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.084 -18.641 0.163 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.790 -17.858 -1.255 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.666 -17.268 -2.463 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.499 -19.296 -3.507 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.566 -20.199 -2.006 1.00 0.00 H new ATOM 266 N TYR A 21 -7.012 -18.803 -2.419 1.00 0.00 N ATOM 267 CA TYR A 21 -5.953 -19.645 -2.983 1.00 0.00 C ATOM 268 C TYR A 21 -4.552 -19.212 -2.550 1.00 0.00 C ATOM 269 O TYR A 21 -3.578 -19.905 -2.844 1.00 0.00 O ATOM 270 CB TYR A 21 -6.018 -19.628 -4.513 1.00 0.00 C ATOM 271 CG TYR A 21 -7.389 -19.311 -5.069 1.00 0.00 C ATOM 272 CD1 TYR A 21 -8.298 -20.332 -5.293 1.00 0.00 C ATOM 273 CD2 TYR A 21 -7.738 -18.001 -5.361 1.00 0.00 C ATOM 274 CE1 TYR A 21 -9.551 -20.043 -5.806 1.00 0.00 C ATOM 275 CE2 TYR A 21 -8.992 -17.716 -5.873 1.00 0.00 C ATOM 276 CZ TYR A 21 -9.891 -18.737 -6.093 1.00 0.00 C ATOM 277 OH TYR A 21 -11.138 -18.453 -6.604 1.00 0.00 O ATOM 0 H TYR A 21 -7.275 -18.007 -3.000 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.128 -20.650 -2.600 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.306 -18.892 -4.888 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.700 -20.600 -4.890 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.029 -21.353 -5.067 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.031 -17.203 -5.189 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.261 -20.838 -5.981 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.265 -16.696 -6.100 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.220 -17.487 -6.750 1.00 0.00 H new ATOM 287 N ILE A 22 -4.431 -18.080 -1.867 1.00 0.00 N ATOM 288 CA ILE A 22 -3.128 -17.605 -1.436 1.00 0.00 C ATOM 289 C ILE A 22 -2.415 -18.681 -0.609 1.00 0.00 C ATOM 290 O ILE A 22 -1.192 -18.649 -0.477 1.00 0.00 O ATOM 291 CB ILE A 22 -3.301 -16.286 -0.650 1.00 0.00 C ATOM 292 CG1 ILE A 22 -3.461 -15.080 -1.600 1.00 0.00 C ATOM 293 CG2 ILE A 22 -2.135 -16.044 0.299 1.00 0.00 C ATOM 294 CD1 ILE A 22 -3.558 -13.756 -0.816 1.00 0.00 C ATOM 0 H ILE A 22 -5.213 -17.481 -1.603 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.500 -17.403 -2.304 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.212 -16.388 -0.060 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.613 -15.038 -2.284 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.356 -15.211 -2.209 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.290 -15.108 0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.071 -16.865 1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.208 -15.986 -0.271 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.670 -12.927 -1.515 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.421 -13.789 -0.151 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.652 -13.615 -0.227 1.00 0.00 H new ATOM 306 N GLY A 23 -3.164 -19.636 -0.065 1.00 0.00 N ATOM 307 CA GLY A 23 -2.554 -20.703 0.723 1.00 0.00 C ATOM 308 C GLY A 23 -3.446 -21.138 1.887 1.00 0.00 C ATOM 309 O GLY A 23 -3.515 -20.453 2.908 1.00 0.00 O ATOM 0 H GLY A 23 -4.179 -19.694 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.354 -21.560 0.080 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.593 -20.364 1.110 1.00 0.00 H new ATOM 313 N TYR A 24 -4.116 -22.283 1.741 1.00 0.00 N ATOM 314 CA TYR A 24 -4.983 -22.800 2.801 1.00 0.00 C ATOM 315 C TYR A 24 -4.253 -23.853 3.632 1.00 0.00 C ATOM 316 O TYR A 24 -4.626 -24.115 4.776 1.00 0.00 O ATOM 317 CB TYR A 24 -6.255 -23.413 2.213 1.00 0.00 C ATOM 318 CG TYR A 24 -7.443 -22.489 2.284 1.00 0.00 C ATOM 319 CD1 TYR A 24 -8.034 -22.205 3.504 1.00 0.00 C ATOM 320 CD2 TYR A 24 -7.947 -21.924 1.127 1.00 0.00 C ATOM 321 CE1 TYR A 24 -9.126 -21.357 3.563 1.00 0.00 C ATOM 322 CE2 TYR A 24 -9.039 -21.076 1.188 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.623 -20.795 2.405 1.00 0.00 C ATOM 324 OH TYR A 24 -10.708 -19.952 2.464 1.00 0.00 O ATOM 0 H TYR A 24 -4.075 -22.866 0.905 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.254 -21.962 3.443 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.074 -23.683 1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.487 -24.335 2.746 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -7.643 -22.645 4.409 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -7.488 -22.145 0.175 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -9.588 -21.136 4.514 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.433 -20.635 0.284 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.931 -19.642 1.561 1.00 0.00 H new ATOM 334 N ALA A 25 -3.219 -24.464 3.054 1.00 0.00 N ATOM 335 CA ALA A 25 -2.453 -25.496 3.749 1.00 0.00 C ATOM 336 C ALA A 25 -1.384 -24.866 4.631 1.00 0.00 C ATOM 337 O ALA A 25 -1.142 -25.324 5.748 1.00 0.00 O ATOM 338 CB ALA A 25 -1.801 -26.435 2.731 1.00 0.00 C ATOM 0 H ALA A 25 -2.894 -24.262 2.109 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.133 -26.067 4.381 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.232 -27.202 3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.574 -26.908 2.125 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.133 -25.865 2.086 1.00 0.00 H new ATOM 344 N TRP A 26 -0.745 -23.814 4.129 1.00 0.00 N ATOM 345 CA TRP A 26 0.296 -23.126 4.877 1.00 0.00 C ATOM 346 C TRP A 26 -0.226 -22.721 6.248 1.00 0.00 C ATOM 347 O TRP A 26 0.504 -22.758 7.239 1.00 0.00 O ATOM 348 CB TRP A 26 0.757 -21.895 4.105 1.00 0.00 C ATOM 349 CG TRP A 26 2.076 -22.101 3.427 1.00 0.00 C ATOM 350 CD1 TRP A 26 2.369 -21.859 2.115 1.00 0.00 C ATOM 351 CD2 TRP A 26 3.290 -22.599 4.029 1.00 0.00 C ATOM 352 NE1 TRP A 26 3.679 -22.178 1.889 1.00 0.00 N ATOM 353 CE2 TRP A 26 4.270 -22.630 3.028 1.00 0.00 C ATOM 354 CE3 TRP A 26 3.640 -23.020 5.313 1.00 0.00 C ATOM 355 CZ2 TRP A 26 5.562 -23.062 3.276 1.00 0.00 C ATOM 356 CZ3 TRP A 26 4.933 -23.454 5.569 1.00 0.00 C ATOM 357 CH2 TRP A 26 5.886 -23.475 4.559 1.00 0.00 C ATOM 0 H TRP A 26 -0.932 -23.421 3.207 1.00 0.00 H new ATOM 0 HA TRP A 26 1.143 -23.799 5.011 1.00 0.00 H new ATOM 0 HB2 TRP A 26 0.006 -21.636 3.359 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.832 -21.049 4.788 1.00 0.00 H new ATOM 0 HD1 TRP A 26 1.679 -21.478 1.377 1.00 0.00 H new ATOM 0 HE1 TRP A 26 4.150 -22.089 0.988 1.00 0.00 H new ATOM 0 HE3 TRP A 26 2.906 -23.008 6.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.300 -23.077 2.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 5.201 -23.779 6.564 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.888 -23.816 4.775 1.00 0.00 H new ATOM 368 N ALA A 27 -1.500 -22.343 6.300 1.00 0.00 N ATOM 369 CA ALA A 27 -2.129 -21.940 7.552 1.00 0.00 C ATOM 370 C ALA A 27 -2.408 -23.164 8.410 1.00 0.00 C ATOM 371 O ALA A 27 -2.021 -23.216 9.578 1.00 0.00 O ATOM 372 CB ALA A 27 -3.430 -21.196 7.267 1.00 0.00 C ATOM 0 H ALA A 27 -2.117 -22.308 5.488 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.453 -21.276 8.090 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.893 -20.899 8.208 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.218 -20.309 6.671 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.110 -21.848 6.719 1.00 0.00 H new ATOM 378 N MET A 28 -3.069 -24.159 7.821 1.00 0.00 N ATOM 379 CA MET A 28 -3.386 -25.391 8.529 1.00 0.00 C ATOM 380 C MET A 28 -2.116 -25.961 9.146 1.00 0.00 C ATOM 381 O MET A 28 -2.133 -26.485 10.260 1.00 0.00 O ATOM 382 CB MET A 28 -3.996 -26.405 7.551 1.00 0.00 C ATOM 383 CG MET A 28 -5.222 -27.135 8.117 1.00 0.00 C ATOM 384 SD MET A 28 -5.082 -27.529 9.874 1.00 0.00 S ATOM 385 CE MET A 28 -6.765 -27.215 10.430 1.00 0.00 C ATOM 0 H MET A 28 -3.394 -24.133 6.855 1.00 0.00 H new ATOM 0 HA MET A 28 -4.107 -25.183 9.320 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.281 -25.889 6.634 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.238 -27.140 7.281 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.106 -26.517 7.961 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.375 -28.058 7.557 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.838 -27.415 11.499 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.024 -26.174 10.237 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.454 -27.866 9.891 1.00 0.00 H new ATOM 395 N VAL A 29 -1.011 -25.830 8.418 1.00 0.00 N ATOM 396 CA VAL A 29 0.280 -26.308 8.894 1.00 0.00 C ATOM 397 C VAL A 29 0.698 -25.493 10.106 1.00 0.00 C ATOM 398 O VAL A 29 0.936 -26.036 11.184 1.00 0.00 O ATOM 399 CB VAL A 29 1.324 -26.175 7.788 1.00 0.00 C ATOM 400 CG1 VAL A 29 2.693 -26.632 8.282 1.00 0.00 C ATOM 401 CG2 VAL A 29 0.904 -26.973 6.556 1.00 0.00 C ATOM 0 H VAL A 29 -0.985 -25.396 7.495 1.00 0.00 H new ATOM 0 HA VAL A 29 0.200 -27.358 9.174 1.00 0.00 H new ATOM 0 HB VAL A 29 1.395 -25.124 7.509 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.423 -26.529 7.479 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.998 -26.018 9.130 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.638 -27.676 8.591 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.660 -26.866 5.778 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.802 -28.025 6.821 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.051 -26.598 6.188 1.00 0.00 H new ATOM 411 N VAL A 30 0.768 -24.179 9.921 1.00 0.00 N ATOM 412 CA VAL A 30 1.138 -23.264 10.993 1.00 0.00 C ATOM 413 C VAL A 30 0.269 -23.525 12.218 1.00 0.00 C ATOM 414 O VAL A 30 0.760 -23.577 13.345 1.00 0.00 O ATOM 415 CB VAL A 30 0.971 -21.822 10.507 1.00 0.00 C ATOM 416 CG1 VAL A 30 1.076 -20.824 11.659 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.008 -21.502 9.433 1.00 0.00 C ATOM 0 H VAL A 30 0.571 -23.722 9.031 1.00 0.00 H new ATOM 0 HA VAL A 30 2.180 -23.423 11.272 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.027 -21.730 10.078 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.952 -19.811 11.275 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.297 -21.032 12.393 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.054 -20.916 12.132 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.878 -20.473 9.096 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.009 -21.625 9.846 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.878 -22.179 8.589 1.00 0.00 H new ATOM 427 N VAL A 31 -1.024 -23.699 11.981 1.00 0.00 N ATOM 428 CA VAL A 31 -1.974 -23.968 13.050 1.00 0.00 C ATOM 429 C VAL A 31 -1.546 -25.227 13.808 1.00 0.00 C ATOM 430 O VAL A 31 -1.366 -25.205 15.026 1.00 0.00 O ATOM 431 CB VAL A 31 -3.385 -24.111 12.441 1.00 0.00 C ATOM 432 CG1 VAL A 31 -4.209 -25.224 13.096 1.00 0.00 C ATOM 433 CG2 VAL A 31 -4.132 -22.783 12.537 1.00 0.00 C ATOM 0 H VAL A 31 -1.441 -23.658 11.051 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.995 -23.145 13.764 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.252 -24.390 11.396 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.191 -25.275 12.625 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.696 -26.178 12.971 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.327 -25.012 14.159 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.127 -22.893 12.105 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.221 -22.490 13.583 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.582 -22.016 11.991 1.00 0.00 H new ATOM 443 N ILE A 32 -1.399 -26.320 13.071 1.00 0.00 N ATOM 444 CA ILE A 32 -1.007 -27.597 13.651 1.00 0.00 C ATOM 445 C ILE A 32 0.408 -27.512 14.233 1.00 0.00 C ATOM 446 O ILE A 32 0.696 -28.123 15.261 1.00 0.00 O ATOM 447 CB ILE A 32 -1.105 -28.683 12.572 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.571 -29.010 12.282 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.349 -29.954 12.974 1.00 0.00 C ATOM 450 CD1 ILE A 32 -2.705 -30.160 11.284 1.00 0.00 C ATOM 0 H ILE A 32 -1.547 -26.347 12.062 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.678 -27.852 14.471 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.638 -28.293 11.668 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.076 -29.273 13.211 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.070 -28.125 11.887 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.443 -30.699 12.183 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.704 -29.718 13.127 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.770 -30.351 13.898 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.760 -30.364 11.103 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.222 -29.886 10.346 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.228 -31.052 11.690 1.00 0.00 H new ATOM 462 N VAL A 33 1.287 -26.757 13.576 1.00 0.00 N ATOM 463 CA VAL A 33 2.655 -26.609 14.038 1.00 0.00 C ATOM 464 C VAL A 33 2.676 -26.130 15.487 1.00 0.00 C ATOM 465 O VAL A 33 3.141 -26.840 16.379 1.00 0.00 O ATOM 466 CB VAL A 33 3.397 -25.623 13.132 1.00 0.00 C ATOM 467 CG1 VAL A 33 4.771 -25.286 13.700 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.537 -26.193 11.724 1.00 0.00 C ATOM 0 H VAL A 33 1.071 -26.241 12.723 1.00 0.00 H new ATOM 0 HA VAL A 33 3.157 -27.576 13.994 1.00 0.00 H new ATOM 0 HB VAL A 33 2.811 -24.705 13.084 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.277 -24.584 13.037 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.657 -24.836 14.686 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.364 -26.197 13.784 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.067 -25.479 11.093 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.097 -27.127 11.764 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.547 -26.381 11.307 1.00 0.00 H new ATOM 478 N GLY A 34 2.175 -24.921 15.712 1.00 0.00 N ATOM 479 CA GLY A 34 2.139 -24.340 17.052 1.00 0.00 C ATOM 480 C GLY A 34 1.363 -25.230 18.014 1.00 0.00 C ATOM 481 O GLY A 34 1.608 -25.214 19.221 1.00 0.00 O ATOM 0 H GLY A 34 1.787 -24.322 14.983 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.156 -24.202 17.419 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.678 -23.353 17.012 1.00 0.00 H new ATOM 485 N ALA A 35 0.426 -26.003 17.478 1.00 0.00 N ATOM 486 CA ALA A 35 -0.390 -26.898 18.296 1.00 0.00 C ATOM 487 C ALA A 35 0.379 -28.172 18.623 1.00 0.00 C ATOM 488 O ALA A 35 0.117 -28.822 19.636 1.00 0.00 O ATOM 489 CB ALA A 35 -1.681 -27.245 17.561 1.00 0.00 C ATOM 0 H ALA A 35 0.211 -26.030 16.481 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.634 -26.389 19.228 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.283 -27.912 18.178 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.242 -26.332 17.360 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.442 -27.739 16.619 1.00 0.00 H new ATOM 495 N THR A 36 1.328 -28.525 17.763 1.00 0.00 N ATOM 496 CA THR A 36 2.137 -29.722 17.962 1.00 0.00 C ATOM 497 C THR A 36 3.497 -29.342 18.538 1.00 0.00 C ATOM 498 O THR A 36 3.788 -29.624 19.700 1.00 0.00 O ATOM 499 CB THR A 36 2.294 -30.465 16.630 1.00 0.00 C ATOM 500 OG1 THR A 36 1.048 -31.021 16.242 1.00 0.00 O ATOM 501 CG2 THR A 36 3.347 -31.568 16.724 1.00 0.00 C ATOM 0 H THR A 36 1.556 -27.998 16.920 1.00 0.00 H new ATOM 0 HA THR A 36 1.640 -30.384 18.671 1.00 0.00 H new ATOM 0 HB THR A 36 2.627 -29.747 15.881 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.503 -30.332 15.808 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.431 -32.073 15.762 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.309 -31.131 16.990 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.052 -32.288 17.487 1.00 0.00 H new ATOM 509 N ILE A 37 4.327 -28.700 17.723 1.00 0.00 N ATOM 510 CA ILE A 37 5.649 -28.283 18.158 1.00 0.00 C ATOM 511 C ILE A 37 5.562 -27.491 19.455 1.00 0.00 C ATOM 512 O ILE A 37 6.512 -27.453 20.237 1.00 0.00 O ATOM 513 CB ILE A 37 6.291 -27.451 17.072 1.00 0.00 C ATOM 514 CG1 ILE A 37 6.258 -28.258 15.762 1.00 0.00 C ATOM 515 CG2 ILE A 37 7.704 -27.032 17.493 1.00 0.00 C ATOM 516 CD1 ILE A 37 7.596 -28.285 15.031 1.00 0.00 C ATOM 0 H ILE A 37 4.105 -28.458 16.757 1.00 0.00 H new ATOM 0 HA ILE A 37 6.260 -29.166 18.345 1.00 0.00 H new ATOM 0 HB ILE A 37 5.741 -26.524 16.908 1.00 0.00 H new ATOM 0 HG12 ILE A 37 5.952 -29.281 15.982 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.501 -27.834 15.102 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.157 -26.433 16.703 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.651 -26.444 18.409 1.00 0.00 H new ATOM 0 HG23 ILE A 37 8.310 -27.921 17.667 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.499 -28.871 14.117 1.00 0.00 H new ATOM 0 HD12 ILE A 37 7.894 -27.267 14.780 1.00 0.00 H new ATOM 0 HD13 ILE A 37 8.352 -28.736 15.673 1.00 0.00 H new ATOM 528 N GLY A 38 4.413 -26.859 19.680 1.00 0.00 N ATOM 529 CA GLY A 38 4.197 -26.068 20.886 1.00 0.00 C ATOM 530 C GLY A 38 4.137 -26.966 22.112 1.00 0.00 C ATOM 531 O GLY A 38 4.765 -26.682 23.131 1.00 0.00 O ATOM 0 H GLY A 38 3.617 -26.880 19.042 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.002 -25.342 21.000 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.269 -25.504 20.796 1.00 0.00 H new ATOM 535 N ILE A 39 3.380 -28.057 22.007 1.00 0.00 N ATOM 536 CA ILE A 39 3.232 -29.010 23.108 1.00 0.00 C ATOM 537 C ILE A 39 4.589 -29.304 23.755 1.00 0.00 C ATOM 538 O ILE A 39 4.661 -29.616 24.943 1.00 0.00 O ATOM 539 CB ILE A 39 2.581 -30.297 22.584 1.00 0.00 C ATOM 540 CG1 ILE A 39 1.113 -30.040 22.251 1.00 0.00 C ATOM 541 CG2 ILE A 39 2.693 -31.439 23.602 1.00 0.00 C ATOM 542 CD1 ILE A 39 0.474 -31.261 21.596 1.00 0.00 C ATOM 0 H ILE A 39 2.857 -28.304 21.167 1.00 0.00 H new ATOM 0 HA ILE A 39 2.589 -28.577 23.874 1.00 0.00 H new ATOM 0 HB ILE A 39 3.113 -30.598 21.682 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.570 -29.786 23.161 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.034 -29.182 21.583 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.221 -32.335 23.197 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.744 -31.643 23.806 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.193 -31.152 24.527 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.571 -31.048 21.371 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.003 -31.498 20.673 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.532 -32.111 22.276 1.00 0.00 H new ATOM 554 N LYS A 40 5.657 -29.196 22.971 1.00 0.00 N ATOM 555 CA LYS A 40 7.002 -29.445 23.479 1.00 0.00 C ATOM 556 C LYS A 40 7.548 -28.196 24.164 1.00 0.00 C ATOM 557 O LYS A 40 7.656 -28.145 25.386 1.00 0.00 O ATOM 558 CB LYS A 40 7.926 -29.858 22.335 1.00 0.00 C ATOM 559 CG LYS A 40 9.344 -30.119 22.836 1.00 0.00 C ATOM 560 CD LYS A 40 10.358 -29.245 22.101 1.00 0.00 C ATOM 561 CE LYS A 40 10.922 -29.963 20.878 1.00 0.00 C ATOM 562 NZ LYS A 40 12.068 -30.843 21.247 1.00 0.00 N ATOM 0 H LYS A 40 5.618 -28.939 21.985 1.00 0.00 H new ATOM 0 HA LYS A 40 6.956 -30.254 24.208 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.536 -30.756 21.855 1.00 0.00 H new ATOM 0 HB3 LYS A 40 7.944 -29.074 21.578 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.397 -29.920 23.906 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.595 -31.170 22.694 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.883 -28.314 21.792 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.171 -28.980 22.777 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.139 -30.559 20.410 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.247 -29.229 20.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.430 -31.317 20.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.824 -30.269 21.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.750 -31.558 21.932 1.00 0.00 H new ATOM 576 N LEU A 41 7.892 -27.191 23.365 1.00 0.00 N ATOM 577 CA LEU A 41 8.436 -25.934 23.888 1.00 0.00 C ATOM 578 C LEU A 41 7.639 -25.441 25.090 1.00 0.00 C ATOM 579 O LEU A 41 8.209 -24.942 26.061 1.00 0.00 O ATOM 580 CB LEU A 41 8.427 -24.862 22.791 1.00 0.00 C ATOM 581 CG LEU A 41 7.079 -24.798 22.079 1.00 0.00 C ATOM 582 CD1 LEU A 41 6.219 -23.675 22.654 1.00 0.00 C ATOM 583 CD2 LEU A 41 7.279 -24.601 20.578 1.00 0.00 C ATOM 0 H LEU A 41 7.805 -27.219 22.349 1.00 0.00 H new ATOM 0 HA LEU A 41 9.460 -26.122 24.210 1.00 0.00 H new ATOM 0 HB2 LEU A 41 8.654 -23.890 23.229 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.212 -25.076 22.066 1.00 0.00 H new ATOM 0 HG LEU A 41 6.561 -25.743 22.240 1.00 0.00 H new ATOM 0 HD11 LEU A 41 5.262 -23.646 22.133 1.00 0.00 H new ATOM 0 HD12 LEU A 41 6.049 -23.854 23.716 1.00 0.00 H new ATOM 0 HD13 LEU A 41 6.731 -22.722 22.525 1.00 0.00 H new ATOM 0 HD21 LEU A 41 6.308 -24.557 20.084 1.00 0.00 H new ATOM 0 HD22 LEU A 41 7.818 -23.670 20.402 1.00 0.00 H new ATOM 0 HD23 LEU A 41 7.854 -25.435 20.175 1.00 0.00 H new ATOM 595 N PHE A 42 6.326 -25.574 25.015 1.00 0.00 N ATOM 596 CA PHE A 42 5.436 -25.134 26.094 1.00 0.00 C ATOM 597 C PHE A 42 5.974 -25.553 27.458 1.00 0.00 C ATOM 598 O PHE A 42 5.775 -24.855 28.453 1.00 0.00 O ATOM 599 CB PHE A 42 4.040 -25.714 25.895 1.00 0.00 C ATOM 600 CG PHE A 42 2.966 -24.904 26.580 1.00 0.00 C ATOM 601 CD1 PHE A 42 2.339 -23.869 25.904 1.00 0.00 C ATOM 602 CD2 PHE A 42 2.607 -25.195 27.885 1.00 0.00 C ATOM 603 CE1 PHE A 42 1.354 -23.127 26.535 1.00 0.00 C ATOM 604 CE2 PHE A 42 1.622 -24.452 28.515 1.00 0.00 C ATOM 605 CZ PHE A 42 0.996 -23.419 27.840 1.00 0.00 C ATOM 0 H PHE A 42 5.843 -25.985 24.216 1.00 0.00 H new ATOM 0 HA PHE A 42 5.386 -24.046 26.062 1.00 0.00 H new ATOM 0 HB2 PHE A 42 3.823 -25.768 24.828 1.00 0.00 H new ATOM 0 HB3 PHE A 42 4.018 -26.735 26.277 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.618 -23.641 24.886 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.095 -26.002 28.412 1.00 0.00 H new ATOM 0 HE1 PHE A 42 0.865 -22.320 26.009 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.343 -24.679 29.533 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.228 -22.840 28.331 1.00 0.00 H new ATOM 615 N LYS A 43 6.667 -26.686 27.501 1.00 0.00 N ATOM 616 CA LYS A 43 7.239 -27.176 28.748 1.00 0.00 C ATOM 617 C LYS A 43 8.161 -26.099 29.321 1.00 0.00 C ATOM 618 O LYS A 43 7.928 -25.587 30.416 1.00 0.00 O ATOM 619 CB LYS A 43 7.961 -28.519 28.499 1.00 0.00 C ATOM 620 CG LYS A 43 9.334 -28.581 29.137 1.00 0.00 C ATOM 621 CD LYS A 43 9.758 -30.023 29.354 1.00 0.00 C ATOM 622 CE LYS A 43 10.335 -30.632 28.079 1.00 0.00 C ATOM 623 NZ LYS A 43 11.806 -30.846 28.197 1.00 0.00 N ATOM 0 H LYS A 43 6.845 -27.279 26.691 1.00 0.00 H new ATOM 0 HA LYS A 43 6.461 -27.373 29.486 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.348 -29.332 28.889 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.058 -28.679 27.425 1.00 0.00 H new ATOM 0 HG2 LYS A 43 10.060 -28.075 28.501 1.00 0.00 H new ATOM 0 HG3 LYS A 43 9.322 -28.052 30.090 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.501 -30.069 30.150 1.00 0.00 H new ATOM 0 HD3 LYS A 43 8.901 -30.610 29.684 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.843 -31.582 27.873 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.128 -29.975 27.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 12.168 -31.261 27.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 12.277 -29.935 28.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 12.000 -31.492 28.989 1.00 0.00 H new ATOM 637 N LYS A 44 9.195 -25.750 28.564 1.00 0.00 N ATOM 638 CA LYS A 44 10.138 -24.723 28.989 1.00 0.00 C ATOM 639 C LYS A 44 9.802 -23.405 28.308 1.00 0.00 C ATOM 640 O LYS A 44 9.156 -22.536 28.893 1.00 0.00 O ATOM 641 CB LYS A 44 11.564 -25.143 28.646 1.00 0.00 C ATOM 642 CG LYS A 44 12.236 -25.847 29.832 1.00 0.00 C ATOM 643 CD LYS A 44 12.822 -24.828 30.822 1.00 0.00 C ATOM 644 CE LYS A 44 11.783 -24.407 31.875 1.00 0.00 C ATOM 645 NZ LYS A 44 11.038 -25.589 32.396 1.00 0.00 N ATOM 0 H LYS A 44 9.401 -26.163 27.654 1.00 0.00 H new ATOM 0 HA LYS A 44 10.063 -24.596 30.069 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.552 -25.809 27.784 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.146 -24.266 28.363 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.509 -26.478 30.343 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.028 -26.502 29.469 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.691 -25.259 31.319 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.169 -23.949 30.279 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.282 -23.896 32.698 1.00 0.00 H new ATOM 0 HE3 LYS A 44 11.083 -23.696 31.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.719 -25.398 33.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 10.213 -25.773 31.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 11.662 -26.421 32.394 1.00 0.00 H new ATOM 659 N PHE A 45 10.238 -23.269 27.061 1.00 0.00 N ATOM 660 CA PHE A 45 9.987 -22.063 26.271 1.00 0.00 C ATOM 661 C PHE A 45 10.169 -20.804 27.116 1.00 0.00 C ATOM 662 O PHE A 45 9.350 -19.887 27.067 1.00 0.00 O ATOM 663 CB PHE A 45 8.574 -22.109 25.693 1.00 0.00 C ATOM 664 CG PHE A 45 8.247 -20.901 24.852 1.00 0.00 C ATOM 665 CD1 PHE A 45 9.106 -20.509 23.838 1.00 0.00 C ATOM 666 CD2 PHE A 45 7.087 -20.183 25.091 1.00 0.00 C ATOM 667 CE1 PHE A 45 8.805 -19.401 23.064 1.00 0.00 C ATOM 668 CE2 PHE A 45 6.786 -19.074 24.317 1.00 0.00 C ATOM 669 CZ PHE A 45 7.645 -18.683 23.304 1.00 0.00 C ATOM 0 H PHE A 45 10.772 -23.985 26.569 1.00 0.00 H new ATOM 0 HA PHE A 45 10.710 -22.029 25.456 1.00 0.00 H new ATOM 0 HB2 PHE A 45 8.463 -23.008 25.087 1.00 0.00 H new ATOM 0 HB3 PHE A 45 7.855 -22.184 26.509 1.00 0.00 H new ATOM 0 HD1 PHE A 45 10.011 -21.068 23.651 1.00 0.00 H new ATOM 0 HD2 PHE A 45 6.417 -20.488 25.881 1.00 0.00 H new ATOM 0 HE1 PHE A 45 9.475 -19.097 22.273 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.881 -18.515 24.504 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.411 -17.818 22.701 1.00 0.00 H new ATOM 679 N THR A 46 11.251 -20.767 27.886 1.00 0.00 N ATOM 680 CA THR A 46 11.550 -19.623 28.737 1.00 0.00 C ATOM 681 C THR A 46 13.055 -19.473 28.913 1.00 0.00 C ATOM 682 O THR A 46 13.692 -18.664 28.239 1.00 0.00 O ATOM 683 CB THR A 46 10.880 -19.797 30.098 1.00 0.00 C ATOM 684 OG1 THR A 46 11.177 -21.081 30.624 1.00 0.00 O ATOM 685 CG2 THR A 46 9.368 -19.614 29.986 1.00 0.00 C ATOM 0 H THR A 46 11.937 -21.520 27.938 1.00 0.00 H new ATOM 0 HA THR A 46 11.163 -18.722 28.261 1.00 0.00 H new ATOM 0 HB THR A 46 11.269 -19.034 30.773 1.00 0.00 H new ATOM 0 HG1 THR A 46 10.557 -21.740 30.248 1.00 0.00 H new ATOM 0 HG21 THR A 46 8.912 -19.743 30.968 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.149 -18.614 29.613 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.962 -20.355 29.298 1.00 0.00 H new ATOM 693 N SER A 47 13.621 -20.264 29.821 1.00 0.00 N ATOM 694 CA SER A 47 15.064 -20.225 30.087 1.00 0.00 C ATOM 695 C SER A 47 15.544 -18.787 30.248 1.00 0.00 C ATOM 696 O SER A 47 14.738 -17.857 30.281 1.00 0.00 O ATOM 697 CB SER A 47 15.818 -20.892 28.941 1.00 0.00 C ATOM 698 OG SER A 47 16.790 -21.795 29.450 1.00 0.00 O ATOM 0 H SER A 47 13.107 -20.940 30.386 1.00 0.00 H new ATOM 0 HA SER A 47 15.259 -20.763 31.015 1.00 0.00 H new ATOM 0 HB2 SER A 47 15.118 -21.425 28.298 1.00 0.00 H new ATOM 0 HB3 SER A 47 16.303 -20.134 28.326 1.00 0.00 H new ATOM 0 HG SER A 47 17.266 -22.218 28.705 1.00 0.00 H new ATOM 704 N LYS A 48 16.869 -18.621 30.330 1.00 0.00 N ATOM 705 CA LYS A 48 17.513 -17.315 30.473 1.00 0.00 C ATOM 706 C LYS A 48 16.639 -16.314 31.226 1.00 0.00 C ATOM 707 O LYS A 48 16.201 -15.312 30.662 1.00 0.00 O ATOM 708 CB LYS A 48 17.846 -16.784 29.089 1.00 0.00 C ATOM 709 CG LYS A 48 18.665 -17.793 28.288 1.00 0.00 C ATOM 710 CD LYS A 48 20.151 -17.690 28.605 1.00 0.00 C ATOM 711 CE LYS A 48 20.862 -16.756 27.630 1.00 0.00 C ATOM 712 NZ LYS A 48 20.516 -17.087 26.219 1.00 0.00 N ATOM 0 H LYS A 48 17.529 -19.398 30.298 1.00 0.00 H new ATOM 0 HA LYS A 48 18.420 -17.443 31.063 1.00 0.00 H new ATOM 0 HB2 LYS A 48 16.924 -16.555 28.554 1.00 0.00 H new ATOM 0 HB3 LYS A 48 18.403 -15.851 29.180 1.00 0.00 H new ATOM 0 HG2 LYS A 48 18.315 -18.802 28.507 1.00 0.00 H new ATOM 0 HG3 LYS A 48 18.508 -17.626 27.222 1.00 0.00 H new ATOM 0 HD2 LYS A 48 20.283 -17.325 29.624 1.00 0.00 H new ATOM 0 HD3 LYS A 48 20.604 -18.680 28.560 1.00 0.00 H new ATOM 0 HE2 LYS A 48 20.584 -15.724 27.843 1.00 0.00 H new ATOM 0 HE3 LYS A 48 21.940 -16.832 27.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 21.344 -16.924 25.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 20.232 -18.086 26.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 19.730 -16.483 25.903 1.00 0.00 H new ATOM 726 N ALA A 49 16.391 -16.591 32.502 1.00 0.00 N ATOM 727 CA ALA A 49 15.574 -15.716 33.331 1.00 0.00 C ATOM 728 C ALA A 49 16.271 -14.375 33.532 1.00 0.00 C ATOM 729 O ALA A 49 16.801 -14.095 34.608 1.00 0.00 O ATOM 730 CB ALA A 49 15.322 -16.387 34.672 1.00 0.00 C ATOM 0 H ALA A 49 16.746 -17.417 32.984 1.00 0.00 H new ATOM 0 HA ALA A 49 14.621 -15.534 32.834 1.00 0.00 H new ATOM 0 HB1 ALA A 49 14.711 -15.735 35.296 1.00 0.00 H new ATOM 0 HB2 ALA A 49 14.801 -17.331 34.514 1.00 0.00 H new ATOM 0 HB3 ALA A 49 16.274 -16.576 35.169 1.00 0.00 H new ATOM 736 N SER A 50 16.269 -13.552 32.490 1.00 0.00 N ATOM 737 CA SER A 50 16.901 -12.239 32.548 1.00 0.00 C ATOM 738 C SER A 50 15.850 -11.151 32.720 1.00 0.00 C ATOM 739 O SER A 50 14.790 -11.238 32.065 1.00 0.00 O ATOM 740 CB SER A 50 17.701 -11.992 31.272 1.00 0.00 C ATOM 741 OG SER A 50 19.050 -12.400 31.450 1.00 0.00 O ATOM 742 OXT SER A 50 16.088 -10.212 33.510 1.00 0.00 O ATOM 0 H SER A 50 15.836 -13.771 31.593 1.00 0.00 H new ATOM 0 HA SER A 50 17.574 -12.212 33.405 1.00 0.00 H new ATOM 0 HB2 SER A 50 17.254 -12.540 30.443 1.00 0.00 H new ATOM 0 HB3 SER A 50 17.665 -10.934 31.011 1.00 0.00 H new ATOM 0 HG SER A 50 19.552 -12.238 30.624 1.00 0.00 H new TER 748 SER A 50