USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 272 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 2 THR OG1 : rot -37:sc= 0.939 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 114:sc= -1.09! USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 174:sc= -1.43 (180deg=-1.53) USER MOD Single : A 31 SER OG : rot -58:sc= 0.227 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -2.750 -41.868 -4.086 1.00 0.00 N ATOM 19 CA THR A 2 -2.965 -40.556 -3.487 1.00 0.00 C ATOM 20 C THR A 2 -1.649 -39.792 -3.380 1.00 0.00 C ATOM 21 O THR A 2 -1.607 -38.676 -2.862 1.00 0.00 O ATOM 22 CB THR A 2 -3.582 -40.710 -2.095 1.00 0.00 C ATOM 23 OG1 THR A 2 -3.706 -39.432 -1.488 1.00 0.00 O ATOM 24 CG2 THR A 2 -2.685 -41.601 -1.235 1.00 0.00 C ATOM 0 HA THR A 2 -3.647 -39.995 -4.126 1.00 0.00 H new ATOM 0 HB THR A 2 -4.568 -41.166 -2.183 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.935 -38.878 -1.731 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.124 -41.711 -0.244 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.592 -42.582 -1.701 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.698 -41.146 -1.146 1.00 0.00 H new ATOM 32 N TYR A 3 -0.576 -40.403 -3.873 1.00 0.00 N ATOM 33 CA TYR A 3 0.738 -39.772 -3.827 1.00 0.00 C ATOM 34 C TYR A 3 0.673 -38.357 -4.393 1.00 0.00 C ATOM 35 O TYR A 3 1.637 -37.597 -4.303 1.00 0.00 O ATOM 36 CB TYR A 3 1.744 -40.599 -4.630 1.00 0.00 C ATOM 37 CG TYR A 3 3.143 -40.289 -4.154 1.00 0.00 C ATOM 38 CD1 TYR A 3 3.668 -40.958 -3.042 1.00 0.00 C ATOM 39 CD2 TYR A 3 3.914 -39.331 -4.823 1.00 0.00 C ATOM 40 CE1 TYR A 3 4.965 -40.671 -2.600 1.00 0.00 C ATOM 41 CE2 TYR A 3 5.211 -39.043 -4.381 1.00 0.00 C ATOM 42 CZ TYR A 3 5.736 -39.713 -3.270 1.00 0.00 C ATOM 43 OH TYR A 3 7.015 -39.429 -2.834 1.00 0.00 O ATOM 0 H TYR A 3 -0.590 -41.327 -4.305 1.00 0.00 H new ATOM 0 HA TYR A 3 1.059 -39.721 -2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.535 -41.662 -4.511 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.651 -40.373 -5.692 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.072 -41.696 -2.525 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.508 -38.814 -5.680 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.371 -41.188 -1.743 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.806 -38.304 -4.897 1.00 0.00 H new ATOM 0 HH TYR A 3 7.412 -38.743 -3.410 1.00 0.00 H new ATOM 53 N PHE A 4 -0.468 -38.010 -4.977 1.00 0.00 N ATOM 54 CA PHE A 4 -0.649 -36.684 -5.556 1.00 0.00 C ATOM 55 C PHE A 4 -0.841 -35.642 -4.458 1.00 0.00 C ATOM 56 O PHE A 4 -0.013 -34.747 -4.287 1.00 0.00 O ATOM 57 CB PHE A 4 -1.866 -36.682 -6.482 1.00 0.00 C ATOM 58 CG PHE A 4 -1.574 -35.835 -7.697 1.00 0.00 C ATOM 59 CD1 PHE A 4 -1.757 -34.448 -7.644 1.00 0.00 C ATOM 60 CD2 PHE A 4 -1.118 -36.436 -8.876 1.00 0.00 C ATOM 61 CE1 PHE A 4 -1.487 -33.663 -8.771 1.00 0.00 C ATOM 62 CE2 PHE A 4 -0.848 -35.651 -10.003 1.00 0.00 C ATOM 63 CZ PHE A 4 -1.032 -34.264 -9.951 1.00 0.00 C ATOM 0 H PHE A 4 -1.278 -38.624 -5.062 1.00 0.00 H new ATOM 0 HA PHE A 4 0.244 -36.432 -6.128 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.107 -37.701 -6.785 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.737 -36.292 -5.955 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.106 -33.984 -6.734 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.974 -37.506 -8.916 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.630 -32.593 -8.730 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.498 -36.115 -10.913 1.00 0.00 H new ATOM 0 HZ PHE A 4 -0.823 -33.658 -10.820 1.00 0.00 H new ATOM 73 N TYR A 5 -1.939 -35.765 -3.719 1.00 0.00 N ATOM 74 CA TYR A 5 -2.230 -34.828 -2.641 1.00 0.00 C ATOM 75 C TYR A 5 -1.115 -34.847 -1.601 1.00 0.00 C ATOM 76 O TYR A 5 -0.851 -33.843 -0.941 1.00 0.00 O ATOM 77 CB TYR A 5 -3.556 -35.197 -1.974 1.00 0.00 C ATOM 78 CG TYR A 5 -4.645 -34.274 -2.469 1.00 0.00 C ATOM 79 CD1 TYR A 5 -5.015 -34.289 -3.819 1.00 0.00 C ATOM 80 CD2 TYR A 5 -5.285 -33.407 -1.577 1.00 0.00 C ATOM 81 CE1 TYR A 5 -6.025 -33.435 -4.277 1.00 0.00 C ATOM 82 CE2 TYR A 5 -6.295 -32.552 -2.035 1.00 0.00 C ATOM 83 CZ TYR A 5 -6.665 -32.566 -3.385 1.00 0.00 C ATOM 84 OH TYR A 5 -7.661 -31.724 -3.835 1.00 0.00 O ATOM 0 H TYR A 5 -2.637 -36.498 -3.846 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.301 -33.826 -3.064 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.812 -36.232 -2.199 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.464 -35.120 -0.891 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.521 -34.959 -4.507 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -5.000 -33.397 -0.535 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.311 -33.446 -5.318 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.788 -31.882 -1.347 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.000 -31.189 -3.087 1.00 0.00 H new ATOM 94 N VAL A 6 -0.465 -35.998 -1.460 1.00 0.00 N ATOM 95 CA VAL A 6 0.619 -36.137 -0.497 1.00 0.00 C ATOM 96 C VAL A 6 1.917 -35.573 -1.067 1.00 0.00 C ATOM 97 O VAL A 6 2.890 -35.372 -0.340 1.00 0.00 O ATOM 98 CB VAL A 6 0.813 -37.610 -0.138 1.00 0.00 C ATOM 99 CG1 VAL A 6 1.974 -37.749 0.849 1.00 0.00 C ATOM 100 CG2 VAL A 6 -0.467 -38.149 0.503 1.00 0.00 C ATOM 0 H VAL A 6 -0.669 -36.841 -1.996 1.00 0.00 H new ATOM 0 HA VAL A 6 0.357 -35.577 0.401 1.00 0.00 H new ATOM 0 HB VAL A 6 1.036 -38.177 -1.042 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.111 -38.800 1.104 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.887 -37.364 0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.753 -37.182 1.753 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.331 -39.200 0.760 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.689 -37.580 1.406 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.295 -38.052 -0.200 1.00 0.00 H new ATOM 110 N THR A 7 1.922 -35.321 -2.372 1.00 0.00 N ATOM 111 CA THR A 7 3.106 -34.779 -3.029 1.00 0.00 C ATOM 112 C THR A 7 3.029 -33.256 -3.098 1.00 0.00 C ATOM 113 O THR A 7 4.048 -32.569 -3.020 1.00 0.00 O ATOM 114 CB THR A 7 3.228 -35.350 -4.444 1.00 0.00 C ATOM 115 OG1 THR A 7 3.720 -36.681 -4.374 1.00 0.00 O ATOM 116 CG2 THR A 7 4.193 -34.489 -5.262 1.00 0.00 C ATOM 0 H THR A 7 1.127 -35.482 -2.991 1.00 0.00 H new ATOM 0 HA THR A 7 3.983 -35.063 -2.447 1.00 0.00 H new ATOM 0 HB THR A 7 2.249 -35.349 -4.923 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.029 -37.302 -4.687 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.279 -34.896 -6.269 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.815 -33.468 -5.314 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.173 -34.489 -4.786 1.00 0.00 H new ATOM 124 N ASP A 8 1.814 -32.736 -3.245 1.00 0.00 N ATOM 125 CA ASP A 8 1.617 -31.292 -3.324 1.00 0.00 C ATOM 126 C ASP A 8 2.102 -30.616 -2.049 1.00 0.00 C ATOM 127 O ASP A 8 2.401 -29.422 -2.038 1.00 0.00 O ATOM 128 CB ASP A 8 0.137 -30.975 -3.546 1.00 0.00 C ATOM 129 CG ASP A 8 -0.633 -31.136 -2.241 1.00 0.00 C ATOM 130 OD1 ASP A 8 -0.277 -30.473 -1.281 1.00 0.00 O ATOM 131 OD2 ASP A 8 -1.569 -31.918 -2.222 1.00 0.00 O ATOM 0 H ASP A 8 0.958 -33.287 -3.311 1.00 0.00 H new ATOM 0 HA ASP A 8 2.196 -30.911 -4.165 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.027 -29.957 -3.919 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.276 -31.639 -4.305 1.00 0.00 H new ATOM 136 N TYR A 9 2.177 -31.393 -0.982 1.00 0.00 N ATOM 137 CA TYR A 9 2.629 -30.876 0.305 1.00 0.00 C ATOM 138 C TYR A 9 4.089 -30.441 0.222 1.00 0.00 C ATOM 139 O TYR A 9 4.510 -29.511 0.911 1.00 0.00 O ATOM 140 CB TYR A 9 2.473 -31.952 1.382 1.00 0.00 C ATOM 141 CG TYR A 9 3.426 -31.674 2.520 1.00 0.00 C ATOM 142 CD1 TYR A 9 3.361 -30.454 3.204 1.00 0.00 C ATOM 143 CD2 TYR A 9 4.374 -32.634 2.891 1.00 0.00 C ATOM 144 CE1 TYR A 9 4.245 -30.196 4.259 1.00 0.00 C ATOM 145 CE2 TYR A 9 5.257 -32.376 3.945 1.00 0.00 C ATOM 146 CZ TYR A 9 5.193 -31.157 4.630 1.00 0.00 C ATOM 147 OH TYR A 9 6.064 -30.902 5.669 1.00 0.00 O ATOM 0 H TYR A 9 1.932 -32.383 -0.978 1.00 0.00 H new ATOM 0 HA TYR A 9 2.019 -30.011 0.566 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.447 -31.967 1.749 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.674 -32.936 0.959 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.630 -29.713 2.918 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.424 -33.575 2.363 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.195 -29.255 4.787 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.988 -33.118 4.230 1.00 0.00 H new ATOM 0 HH TYR A 9 6.655 -31.673 5.797 1.00 0.00 H new ATOM 157 N LEU A 10 4.854 -31.120 -0.625 1.00 0.00 N ATOM 158 CA LEU A 10 6.266 -30.799 -0.792 1.00 0.00 C ATOM 159 C LEU A 10 6.461 -29.847 -1.968 1.00 0.00 C ATOM 160 O LEU A 10 7.371 -30.023 -2.777 1.00 0.00 O ATOM 161 CB LEU A 10 7.066 -32.081 -1.034 1.00 0.00 C ATOM 162 CG LEU A 10 7.173 -32.870 0.272 1.00 0.00 C ATOM 163 CD1 LEU A 10 7.167 -34.369 -0.036 1.00 0.00 C ATOM 164 CD2 LEU A 10 8.475 -32.501 0.984 1.00 0.00 C ATOM 0 H LEU A 10 4.523 -31.892 -1.204 1.00 0.00 H new ATOM 0 HA LEU A 10 6.621 -30.314 0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.580 -32.687 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.061 -31.837 -1.406 1.00 0.00 H new ATOM 0 HG LEU A 10 6.326 -32.628 0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.243 -34.932 0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.239 -34.632 -0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.014 -34.612 -0.678 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.552 -33.063 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.322 -32.744 0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.480 -31.433 1.203 1.00 0.00 H new ATOM 272 N LYS A 18 3.318 -14.217 -5.157 1.00 0.00 N ATOM 273 CA LYS A 18 2.778 -13.159 -6.002 1.00 0.00 C ATOM 274 C LYS A 18 1.340 -12.895 -5.607 1.00 0.00 C ATOM 275 O LYS A 18 0.834 -11.778 -5.728 1.00 0.00 O ATOM 276 CB LYS A 18 2.844 -13.577 -7.476 1.00 0.00 C ATOM 277 CG LYS A 18 3.708 -12.587 -8.266 1.00 0.00 C ATOM 278 CD LYS A 18 2.869 -11.364 -8.643 1.00 0.00 C ATOM 279 CE LYS A 18 3.759 -10.120 -8.660 1.00 0.00 C ATOM 280 NZ LYS A 18 4.092 -9.731 -7.260 1.00 0.00 N ATOM 0 HA LYS A 18 3.368 -12.252 -5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.260 -14.581 -7.559 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.839 -13.612 -7.898 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.567 -12.282 -7.669 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.098 -13.065 -9.165 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.412 -11.511 -9.622 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.056 -11.233 -7.928 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.672 -10.320 -9.221 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.248 -9.300 -9.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.778 -8.949 -7.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.227 -9.427 -6.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.504 -10.546 -6.762 1.00 0.00 H new ATOM 294 N ILE A 19 0.701 -13.937 -5.109 1.00 0.00 N ATOM 295 CA ILE A 19 -0.676 -13.838 -4.660 1.00 0.00 C ATOM 296 C ILE A 19 -0.685 -13.377 -3.213 1.00 0.00 C ATOM 297 O ILE A 19 -1.693 -12.888 -2.704 1.00 0.00 O ATOM 298 CB ILE A 19 -1.367 -15.197 -4.778 1.00 0.00 C ATOM 299 CG1 ILE A 19 -1.758 -15.443 -6.237 1.00 0.00 C ATOM 300 CG2 ILE A 19 -2.623 -15.210 -3.904 1.00 0.00 C ATOM 301 CD1 ILE A 19 -2.411 -16.821 -6.366 1.00 0.00 C ATOM 0 H ILE A 19 1.114 -14.864 -5.005 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.214 -13.122 -5.281 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.687 -15.981 -4.446 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.447 -14.669 -6.575 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.876 -15.386 -6.875 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.115 -16.179 -3.989 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.345 -15.034 -2.865 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.305 -14.427 -4.235 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.689 -16.996 -7.405 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.707 -17.589 -6.045 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.302 -16.861 -5.740 1.00 0.00 H new ATOM 313 N ILE A 20 0.461 -13.542 -2.559 1.00 0.00 N ATOM 314 CA ILE A 20 0.598 -13.140 -1.162 1.00 0.00 C ATOM 315 C ILE A 20 0.969 -11.664 -1.058 1.00 0.00 C ATOM 316 O ILE A 20 0.318 -10.899 -0.346 1.00 0.00 O ATOM 317 CB ILE A 20 1.673 -13.984 -0.475 1.00 0.00 C ATOM 318 CG1 ILE A 20 1.076 -15.334 -0.064 1.00 0.00 C ATOM 319 CG2 ILE A 20 2.181 -13.251 0.767 1.00 0.00 C ATOM 320 CD1 ILE A 20 0.414 -15.206 1.310 1.00 0.00 C ATOM 0 H ILE A 20 1.302 -13.948 -2.969 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.361 -13.298 -0.668 1.00 0.00 H new ATOM 0 HB ILE A 20 2.502 -14.148 -1.164 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.344 -15.659 -0.803 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.857 -16.094 -0.033 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.947 -13.852 1.257 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.606 -12.291 0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.353 -13.087 1.457 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.010 -16.167 1.601 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.158 -14.901 2.045 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.378 -14.459 1.264 1.00 0.00 H new ATOM 332 N ILE A 21 2.022 -11.270 -1.770 1.00 0.00 N ATOM 333 CA ILE A 21 2.474 -9.883 -1.746 1.00 0.00 C ATOM 334 C ILE A 21 1.712 -9.046 -2.769 1.00 0.00 C ATOM 335 O ILE A 21 1.391 -7.884 -2.516 1.00 0.00 O ATOM 336 CB ILE A 21 3.973 -9.818 -2.042 1.00 0.00 C ATOM 337 CG1 ILE A 21 4.488 -8.404 -1.763 1.00 0.00 C ATOM 338 CG2 ILE A 21 4.222 -10.168 -3.511 1.00 0.00 C ATOM 339 CD1 ILE A 21 5.833 -8.202 -2.462 1.00 0.00 C ATOM 0 H ILE A 21 2.574 -11.887 -2.366 1.00 0.00 H new ATOM 0 HA ILE A 21 2.281 -9.477 -0.753 1.00 0.00 H new ATOM 0 HB ILE A 21 4.498 -10.530 -1.405 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.768 -7.667 -2.118 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.598 -8.251 -0.689 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.291 -10.121 -3.720 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.857 -11.175 -3.712 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.696 -9.457 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.199 -7.195 -2.263 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.552 -8.930 -2.086 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.709 -8.337 -3.536 1.00 0.00 H new ATOM 351 N GLY A 22 1.423 -9.641 -3.922 1.00 0.00 N ATOM 352 CA GLY A 22 0.696 -8.933 -4.970 1.00 0.00 C ATOM 353 C GLY A 22 -0.351 -8.003 -4.368 1.00 0.00 C ATOM 354 O GLY A 22 -0.368 -6.801 -4.643 1.00 0.00 O ATOM 0 H GLY A 22 1.678 -10.601 -4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.394 -8.357 -5.578 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.213 -9.651 -5.633 1.00 0.00 H new ATOM 358 N PRO A 23 -1.216 -8.540 -3.551 1.00 0.00 N ATOM 359 CA PRO A 23 -2.290 -7.751 -2.886 1.00 0.00 C ATOM 360 C PRO A 23 -1.726 -6.543 -2.146 1.00 0.00 C ATOM 361 O PRO A 23 -2.383 -5.509 -2.030 1.00 0.00 O ATOM 362 CB PRO A 23 -2.928 -8.742 -1.907 1.00 0.00 C ATOM 363 CG PRO A 23 -2.588 -10.098 -2.431 1.00 0.00 C ATOM 364 CD PRO A 23 -1.262 -9.959 -3.175 1.00 0.00 C ATOM 0 HA PRO A 23 -3.003 -7.345 -3.603 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -2.539 -8.602 -0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.008 -8.601 -1.854 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.502 -10.817 -1.617 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -3.370 -10.463 -3.097 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.418 -10.232 -2.542 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.226 -10.606 -4.051 1.00 0.00 H new ATOM 372 N LEU A 24 -0.497 -6.680 -1.656 1.00 0.00 N ATOM 373 CA LEU A 24 0.151 -5.589 -0.939 1.00 0.00 C ATOM 374 C LEU A 24 0.731 -4.589 -1.925 1.00 0.00 C ATOM 375 O LEU A 24 0.646 -3.378 -1.718 1.00 0.00 O ATOM 376 CB LEU A 24 1.259 -6.131 -0.034 1.00 0.00 C ATOM 377 CG LEU A 24 0.735 -6.261 1.398 1.00 0.00 C ATOM 378 CD1 LEU A 24 -0.396 -7.290 1.436 1.00 0.00 C ATOM 379 CD2 LEU A 24 1.869 -6.717 2.317 1.00 0.00 C ATOM 0 H LEU A 24 0.065 -7.527 -1.741 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.594 -5.088 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.597 -7.101 -0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.121 -5.464 -0.058 1.00 0.00 H new ATOM 0 HG LEU A 24 0.359 -5.295 1.736 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.769 -7.383 2.456 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.205 -6.966 0.781 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.021 -8.256 1.098 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.496 -6.810 3.337 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.245 -7.683 1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.675 -5.984 2.291 1.00 0.00 H new ATOM 391 N ILE A 25 1.298 -5.100 -3.008 1.00 0.00 N ATOM 392 CA ILE A 25 1.863 -4.234 -4.030 1.00 0.00 C ATOM 393 C ILE A 25 0.831 -3.183 -4.414 1.00 0.00 C ATOM 394 O ILE A 25 1.173 -2.052 -4.757 1.00 0.00 O ATOM 395 CB ILE A 25 2.256 -5.050 -5.264 1.00 0.00 C ATOM 396 CG1 ILE A 25 3.192 -6.187 -4.845 1.00 0.00 C ATOM 397 CG2 ILE A 25 2.972 -4.143 -6.270 1.00 0.00 C ATOM 398 CD1 ILE A 25 3.664 -6.944 -6.089 1.00 0.00 C ATOM 0 H ILE A 25 1.378 -6.099 -3.200 1.00 0.00 H new ATOM 0 HA ILE A 25 2.757 -3.750 -3.637 1.00 0.00 H new ATOM 0 HB ILE A 25 1.361 -5.467 -5.725 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.049 -5.786 -4.303 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.676 -6.866 -4.167 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.252 -4.724 -7.149 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.306 -3.333 -6.568 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.868 -3.726 -5.810 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.330 -7.754 -5.791 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.802 -7.358 -6.612 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.196 -6.261 -6.751 1.00 0.00 H new ATOM 410 N PHE A 26 -0.438 -3.578 -4.355 1.00 0.00 N ATOM 411 CA PHE A 26 -1.528 -2.672 -4.698 1.00 0.00 C ATOM 412 C PHE A 26 -1.533 -1.460 -3.773 1.00 0.00 C ATOM 413 O PHE A 26 -1.607 -0.319 -4.227 1.00 0.00 O ATOM 414 CB PHE A 26 -2.867 -3.404 -4.591 1.00 0.00 C ATOM 415 CG PHE A 26 -3.777 -2.960 -5.712 1.00 0.00 C ATOM 416 CD1 PHE A 26 -3.471 -3.298 -7.036 1.00 0.00 C ATOM 417 CD2 PHE A 26 -4.924 -2.211 -5.428 1.00 0.00 C ATOM 418 CE1 PHE A 26 -4.313 -2.886 -8.075 1.00 0.00 C ATOM 419 CE2 PHE A 26 -5.767 -1.800 -6.468 1.00 0.00 C ATOM 420 CZ PHE A 26 -5.462 -2.138 -7.791 1.00 0.00 C ATOM 0 H PHE A 26 -0.735 -4.513 -4.075 1.00 0.00 H new ATOM 0 HA PHE A 26 -1.381 -2.330 -5.722 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.709 -4.481 -4.642 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.331 -3.195 -3.627 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.586 -3.876 -7.255 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -5.159 -1.950 -4.407 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.076 -3.145 -9.096 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.653 -1.222 -6.249 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.113 -1.822 -8.593 1.00 0.00 H new ATOM 430 N VAL A 27 -1.456 -1.717 -2.471 1.00 0.00 N ATOM 431 CA VAL A 27 -1.455 -0.641 -1.487 1.00 0.00 C ATOM 432 C VAL A 27 -0.173 0.180 -1.591 1.00 0.00 C ATOM 433 O VAL A 27 -0.177 1.387 -1.351 1.00 0.00 O ATOM 434 CB VAL A 27 -1.576 -1.222 -0.078 1.00 0.00 C ATOM 435 CG1 VAL A 27 -2.032 -0.128 0.889 1.00 0.00 C ATOM 436 CG2 VAL A 27 -2.603 -2.357 -0.082 1.00 0.00 C ATOM 0 H VAL A 27 -1.394 -2.655 -2.075 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.307 0.009 -1.687 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.607 -1.607 0.240 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.118 -0.543 1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.303 0.682 0.892 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.001 0.258 0.571 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.690 -2.772 0.922 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.571 -1.970 -0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.280 -3.138 -0.771 1.00 0.00 H new ATOM 446 N PHE A 28 0.921 -0.483 -1.948 1.00 0.00 N ATOM 447 CA PHE A 28 2.204 0.196 -2.081 1.00 0.00 C ATOM 448 C PHE A 28 2.196 1.121 -3.293 1.00 0.00 C ATOM 449 O PHE A 28 2.749 2.220 -3.253 1.00 0.00 O ATOM 450 CB PHE A 28 3.328 -0.831 -2.227 1.00 0.00 C ATOM 451 CG PHE A 28 4.498 -0.421 -1.367 1.00 0.00 C ATOM 452 CD1 PHE A 28 4.486 -0.692 0.007 1.00 0.00 C ATOM 453 CD2 PHE A 28 5.595 0.233 -1.941 1.00 0.00 C ATOM 454 CE1 PHE A 28 5.570 -0.310 0.806 1.00 0.00 C ATOM 455 CE2 PHE A 28 6.680 0.614 -1.141 1.00 0.00 C ATOM 456 CZ PHE A 28 6.667 0.342 0.231 1.00 0.00 C ATOM 0 H PHE A 28 0.946 -1.483 -2.149 1.00 0.00 H new ATOM 0 HA PHE A 28 2.373 0.792 -1.184 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.974 -1.818 -1.931 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.637 -0.902 -3.270 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.640 -1.196 0.450 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.605 0.444 -3.000 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.560 -0.518 1.866 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.527 1.118 -1.584 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.504 0.635 0.847 1.00 0.00 H new ATOM 466 N LEU A 29 1.562 0.668 -4.369 1.00 0.00 N ATOM 467 CA LEU A 29 1.484 1.463 -5.588 1.00 0.00 C ATOM 468 C LEU A 29 0.565 2.662 -5.379 1.00 0.00 C ATOM 469 O LEU A 29 0.788 3.734 -5.940 1.00 0.00 O ATOM 470 CB LEU A 29 0.954 0.603 -6.740 1.00 0.00 C ATOM 471 CG LEU A 29 1.942 0.641 -7.908 1.00 0.00 C ATOM 472 CD1 LEU A 29 2.212 2.095 -8.302 1.00 0.00 C ATOM 473 CD2 LEU A 29 3.254 -0.028 -7.488 1.00 0.00 C ATOM 0 H LEU A 29 1.098 -0.239 -4.422 1.00 0.00 H new ATOM 0 HA LEU A 29 2.483 1.821 -5.835 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.812 -0.424 -6.404 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.020 0.970 -7.063 1.00 0.00 H new ATOM 0 HG LEU A 29 1.519 0.108 -8.759 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.916 2.122 -9.134 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.278 2.570 -8.601 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.635 2.630 -7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.958 -0.001 -8.319 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.678 0.504 -6.636 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.061 -1.064 -7.209 1.00 0.00 H new ATOM 485 N PHE A 30 -0.467 2.471 -4.566 1.00 0.00 N ATOM 486 CA PHE A 30 -1.415 3.542 -4.284 1.00 0.00 C ATOM 487 C PHE A 30 -0.809 4.551 -3.314 1.00 0.00 C ATOM 488 O PHE A 30 -1.009 5.758 -3.454 1.00 0.00 O ATOM 489 CB PHE A 30 -2.697 2.960 -3.685 1.00 0.00 C ATOM 490 CG PHE A 30 -3.546 4.078 -3.128 1.00 0.00 C ATOM 491 CD1 PHE A 30 -3.324 4.543 -1.826 1.00 0.00 C ATOM 492 CD2 PHE A 30 -4.556 4.647 -3.912 1.00 0.00 C ATOM 493 CE1 PHE A 30 -4.111 5.578 -1.308 1.00 0.00 C ATOM 494 CE2 PHE A 30 -5.343 5.683 -3.394 1.00 0.00 C ATOM 495 CZ PHE A 30 -5.122 6.148 -2.093 1.00 0.00 C ATOM 0 H PHE A 30 -0.668 1.590 -4.093 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.650 4.050 -5.219 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.252 2.413 -4.448 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.452 2.248 -2.897 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.545 4.103 -1.221 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.728 4.287 -4.916 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.939 5.937 -0.304 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.121 6.124 -3.999 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.731 6.946 -1.694 1.00 0.00 H new ATOM 505 N SER A 31 -0.071 4.048 -2.329 1.00 0.00 N ATOM 506 CA SER A 31 0.557 4.916 -1.339 1.00 0.00 C ATOM 507 C SER A 31 1.655 5.755 -1.976 1.00 0.00 C ATOM 508 O SER A 31 1.828 6.929 -1.647 1.00 0.00 O ATOM 509 CB SER A 31 1.147 4.074 -0.206 1.00 0.00 C ATOM 510 OG SER A 31 2.437 3.614 -0.587 1.00 0.00 O ATOM 0 H SER A 31 0.106 3.052 -2.195 1.00 0.00 H new ATOM 0 HA SER A 31 -0.205 5.584 -0.937 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.214 4.667 0.706 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.496 3.227 0.011 1.00 0.00 H new ATOM 0 HG SER A 31 2.367 3.088 -1.411 1.00 0.00 H new ATOM 516 N VAL A 32 2.395 5.142 -2.887 1.00 0.00 N ATOM 517 CA VAL A 32 3.480 5.836 -3.572 1.00 0.00 C ATOM 518 C VAL A 32 2.927 6.917 -4.493 1.00 0.00 C ATOM 519 O VAL A 32 3.494 8.004 -4.601 1.00 0.00 O ATOM 520 CB VAL A 32 4.305 4.840 -4.388 1.00 0.00 C ATOM 521 CG1 VAL A 32 5.414 5.585 -5.132 1.00 0.00 C ATOM 522 CG2 VAL A 32 4.929 3.805 -3.449 1.00 0.00 C ATOM 0 H VAL A 32 2.267 4.170 -3.170 1.00 0.00 H new ATOM 0 HA VAL A 32 4.117 6.305 -2.822 1.00 0.00 H new ATOM 0 HB VAL A 32 3.659 4.337 -5.107 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.002 4.875 -5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.971 6.323 -5.801 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.060 6.088 -4.413 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.517 3.095 -4.030 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.575 4.309 -2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.140 3.273 -2.917 1.00 0.00 H new ATOM 532 N VAL A 33 1.817 6.611 -5.157 1.00 0.00 N ATOM 533 CA VAL A 33 1.198 7.566 -6.067 1.00 0.00 C ATOM 534 C VAL A 33 0.718 8.795 -5.303 1.00 0.00 C ATOM 535 O VAL A 33 1.115 9.919 -5.607 1.00 0.00 O ATOM 536 CB VAL A 33 0.015 6.913 -6.784 1.00 0.00 C ATOM 537 CG1 VAL A 33 -0.958 7.994 -7.257 1.00 0.00 C ATOM 538 CG2 VAL A 33 0.525 6.126 -7.994 1.00 0.00 C ATOM 0 H VAL A 33 1.332 5.717 -5.083 1.00 0.00 H new ATOM 0 HA VAL A 33 1.941 7.875 -6.802 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.497 6.239 -6.097 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.800 7.527 -7.768 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.322 8.557 -6.398 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.446 8.669 -7.943 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.317 5.660 -8.506 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.037 6.802 -8.679 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.219 5.354 -7.660 1.00 0.00 H new ATOM 548 N ILE A 34 -0.137 8.572 -4.310 1.00 0.00 N ATOM 549 CA ILE A 34 -0.668 9.667 -3.506 1.00 0.00 C ATOM 550 C ILE A 34 0.454 10.386 -2.773 1.00 0.00 C ATOM 551 O ILE A 34 0.299 11.528 -2.340 1.00 0.00 O ATOM 552 CB ILE A 34 -1.680 9.130 -2.494 1.00 0.00 C ATOM 553 CG1 ILE A 34 -2.647 10.249 -2.097 1.00 0.00 C ATOM 554 CG2 ILE A 34 -0.943 8.630 -1.250 1.00 0.00 C ATOM 555 CD1 ILE A 34 -3.805 10.303 -3.096 1.00 0.00 C ATOM 0 H ILE A 34 -0.476 7.647 -4.044 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.162 10.374 -4.172 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.238 8.307 -2.941 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.029 10.074 -1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.125 11.205 -2.078 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.665 8.247 -0.529 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.254 7.834 -1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.385 9.452 -0.803 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.493 11.100 -2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.415 10.498 -4.095 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.333 9.349 -3.093 1.00 0.00 H new ATOM 567 N GLY A 35 1.581 9.706 -2.635 1.00 0.00 N ATOM 568 CA GLY A 35 2.729 10.282 -1.947 1.00 0.00 C ATOM 569 C GLY A 35 3.354 11.397 -2.765 1.00 0.00 C ATOM 570 O GLY A 35 3.473 12.531 -2.300 1.00 0.00 O ATOM 0 H GLY A 35 1.727 8.760 -2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.418 10.669 -0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.471 9.506 -1.758 1.00 0.00 H new ATOM 574 N SER A 36 3.735 11.074 -3.991 1.00 0.00 N ATOM 575 CA SER A 36 4.326 12.064 -4.870 1.00 0.00 C ATOM 576 C SER A 36 3.277 13.104 -5.206 1.00 0.00 C ATOM 577 O SER A 36 3.590 14.253 -5.519 1.00 0.00 O ATOM 578 CB SER A 36 4.839 11.404 -6.151 1.00 0.00 C ATOM 579 OG SER A 36 5.637 12.335 -6.870 1.00 0.00 O ATOM 0 H SER A 36 3.646 10.142 -4.395 1.00 0.00 H new ATOM 0 HA SER A 36 5.171 12.537 -4.369 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.424 10.517 -5.908 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.001 11.075 -6.765 1.00 0.00 H new ATOM 0 HG SER A 36 5.969 11.916 -7.691 1.00 0.00 H new ATOM 585 N ILE A 37 2.023 12.680 -5.128 1.00 0.00 N ATOM 586 CA ILE A 37 0.908 13.576 -5.414 1.00 0.00 C ATOM 587 C ILE A 37 0.723 14.555 -4.260 1.00 0.00 C ATOM 588 O ILE A 37 0.453 15.739 -4.467 1.00 0.00 O ATOM 589 CB ILE A 37 -0.375 12.760 -5.651 1.00 0.00 C ATOM 590 CG1 ILE A 37 -0.900 13.033 -7.064 1.00 0.00 C ATOM 591 CG2 ILE A 37 -1.454 13.141 -4.631 1.00 0.00 C ATOM 592 CD1 ILE A 37 -1.933 11.970 -7.442 1.00 0.00 C ATOM 0 H ILE A 37 1.752 11.731 -4.872 1.00 0.00 H new ATOM 0 HA ILE A 37 1.124 14.145 -6.318 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.140 11.702 -5.537 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.350 14.025 -7.110 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.076 13.023 -7.777 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.353 12.553 -4.816 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.090 12.940 -3.624 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.688 14.201 -4.728 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.305 12.166 -8.448 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.468 10.984 -7.413 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.762 12.001 -6.735 1.00 0.00 H new ATOM 604 N TYR A 38 0.870 14.045 -3.041 1.00 0.00 N ATOM 605 CA TYR A 38 0.718 14.872 -1.849 1.00 0.00 C ATOM 606 C TYR A 38 1.771 15.979 -1.814 1.00 0.00 C ATOM 607 O TYR A 38 1.453 17.142 -1.567 1.00 0.00 O ATOM 608 CB TYR A 38 0.845 14.007 -0.594 1.00 0.00 C ATOM 609 CG TYR A 38 0.858 14.891 0.629 1.00 0.00 C ATOM 610 CD1 TYR A 38 -0.348 15.348 1.176 1.00 0.00 C ATOM 611 CD2 TYR A 38 2.074 15.255 1.217 1.00 0.00 C ATOM 612 CE1 TYR A 38 -0.336 16.168 2.310 1.00 0.00 C ATOM 613 CE2 TYR A 38 2.087 16.075 2.351 1.00 0.00 C ATOM 614 CZ TYR A 38 0.882 16.531 2.898 1.00 0.00 C ATOM 615 OH TYR A 38 0.894 17.340 4.015 1.00 0.00 O ATOM 0 H TYR A 38 1.093 13.068 -2.853 1.00 0.00 H new ATOM 0 HA TYR A 38 -0.270 15.332 -1.879 1.00 0.00 H new ATOM 0 HB2 TYR A 38 0.014 13.304 -0.539 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.760 13.416 -0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.287 15.067 0.722 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.004 14.903 0.795 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.266 16.521 2.731 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.026 16.356 2.804 1.00 0.00 H new ATOM 0 HH TYR A 38 1.820 17.495 4.297 1.00 0.00 H new ATOM 625 N LEU A 39 3.025 15.609 -2.055 1.00 0.00 N ATOM 626 CA LEU A 39 4.115 16.577 -2.042 1.00 0.00 C ATOM 627 C LEU A 39 3.714 17.854 -2.776 1.00 0.00 C ATOM 628 O LEU A 39 3.931 18.959 -2.281 1.00 0.00 O ATOM 629 CB LEU A 39 5.355 15.975 -2.707 1.00 0.00 C ATOM 630 CG LEU A 39 6.360 15.559 -1.633 1.00 0.00 C ATOM 631 CD1 LEU A 39 7.420 14.646 -2.252 1.00 0.00 C ATOM 632 CD2 LEU A 39 7.034 16.806 -1.058 1.00 0.00 C ATOM 0 H LEU A 39 3.310 14.651 -2.260 1.00 0.00 H new ATOM 0 HA LEU A 39 4.340 16.825 -1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.074 15.112 -3.311 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.808 16.702 -3.381 1.00 0.00 H new ATOM 0 HG LEU A 39 5.842 15.025 -0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.137 14.349 -1.486 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.940 13.758 -2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.940 15.179 -3.048 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.751 16.511 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.553 17.339 -1.855 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.279 17.457 -0.617 1.00 0.00 H new