USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=8 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 180:sc= 0 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 78:sc= 1.23 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 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 -8.464 -38.734 -8.246 1.00 0.00 N ATOM 19 CA THR A 2 -8.920 -37.501 -7.615 1.00 0.00 C ATOM 20 C THR A 2 -7.937 -37.054 -6.538 1.00 0.00 C ATOM 21 O THR A 2 -7.890 -35.878 -6.177 1.00 0.00 O ATOM 22 CB THR A 2 -10.303 -37.714 -6.992 1.00 0.00 C ATOM 23 OG1 THR A 2 -10.160 -38.359 -5.735 1.00 0.00 O ATOM 24 CG2 THR A 2 -11.154 -38.581 -7.920 1.00 0.00 C ATOM 0 HA THR A 2 -8.981 -36.725 -8.378 1.00 0.00 H new ATOM 0 HB THR A 2 -10.791 -36.750 -6.851 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.044 -38.495 -5.334 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.138 -38.732 -7.476 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.263 -38.084 -8.884 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.668 -39.546 -8.063 1.00 0.00 H new ATOM 32 N TYR A 3 -7.153 -37.999 -6.030 1.00 0.00 N ATOM 33 CA TYR A 3 -6.173 -37.690 -4.994 1.00 0.00 C ATOM 34 C TYR A 3 -5.388 -36.432 -5.355 1.00 0.00 C ATOM 35 O TYR A 3 -5.009 -35.655 -4.479 1.00 0.00 O ATOM 36 CB TYR A 3 -5.208 -38.865 -4.820 1.00 0.00 C ATOM 37 CG TYR A 3 -5.952 -40.051 -4.254 1.00 0.00 C ATOM 38 CD1 TYR A 3 -6.423 -40.018 -2.936 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.171 -41.184 -5.047 1.00 0.00 C ATOM 40 CE1 TYR A 3 -7.112 -41.118 -2.411 1.00 0.00 C ATOM 41 CE2 TYR A 3 -6.859 -42.284 -4.523 1.00 0.00 C ATOM 42 CZ TYR A 3 -7.330 -42.251 -3.204 1.00 0.00 C ATOM 43 OH TYR A 3 -8.009 -43.336 -2.687 1.00 0.00 O ATOM 0 H TYR A 3 -7.176 -38.978 -6.316 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.705 -37.516 -4.059 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.761 -39.127 -5.779 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.392 -38.583 -4.155 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.255 -39.144 -2.324 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.809 -41.209 -6.064 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.475 -41.092 -1.394 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.027 -43.158 -5.135 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.074 -44.036 -3.369 1.00 0.00 H new ATOM 53 N PHE A 4 -5.149 -36.236 -6.649 1.00 0.00 N ATOM 54 CA PHE A 4 -4.410 -35.064 -7.105 1.00 0.00 C ATOM 55 C PHE A 4 -4.983 -33.799 -6.475 1.00 0.00 C ATOM 56 O PHE A 4 -4.251 -32.996 -5.897 1.00 0.00 O ATOM 57 CB PHE A 4 -4.482 -34.954 -8.628 1.00 0.00 C ATOM 58 CG PHE A 4 -3.666 -33.769 -9.087 1.00 0.00 C ATOM 59 CD1 PHE A 4 -4.229 -32.486 -9.082 1.00 0.00 C ATOM 60 CD2 PHE A 4 -2.346 -33.952 -9.517 1.00 0.00 C ATOM 61 CE1 PHE A 4 -3.472 -31.388 -9.506 1.00 0.00 C ATOM 62 CE2 PHE A 4 -1.590 -32.853 -9.942 1.00 0.00 C ATOM 63 CZ PHE A 4 -2.152 -31.571 -9.936 1.00 0.00 C ATOM 0 H PHE A 4 -5.452 -36.866 -7.392 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.369 -35.174 -6.802 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.106 -35.868 -9.087 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.518 -34.841 -8.946 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.247 -32.344 -8.751 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.911 -34.941 -9.521 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.906 -30.399 -9.502 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.572 -32.994 -10.275 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.568 -30.723 -10.263 1.00 0.00 H new ATOM 73 N TYR A 5 -6.296 -33.632 -6.588 1.00 0.00 N ATOM 74 CA TYR A 5 -6.957 -32.463 -6.022 1.00 0.00 C ATOM 75 C TYR A 5 -6.807 -32.454 -4.506 1.00 0.00 C ATOM 76 O TYR A 5 -6.619 -31.401 -3.896 1.00 0.00 O ATOM 77 CB TYR A 5 -8.441 -32.469 -6.392 1.00 0.00 C ATOM 78 CG TYR A 5 -9.032 -31.108 -6.115 1.00 0.00 C ATOM 79 CD1 TYR A 5 -9.496 -30.794 -4.831 1.00 0.00 C ATOM 80 CD2 TYR A 5 -9.115 -30.158 -7.139 1.00 0.00 C ATOM 81 CE1 TYR A 5 -10.042 -29.532 -4.573 1.00 0.00 C ATOM 82 CE2 TYR A 5 -9.661 -28.895 -6.882 1.00 0.00 C ATOM 83 CZ TYR A 5 -10.126 -28.581 -5.598 1.00 0.00 C ATOM 84 OH TYR A 5 -10.664 -27.337 -5.343 1.00 0.00 O ATOM 0 H TYR A 5 -6.919 -34.286 -7.062 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.489 -31.567 -6.430 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -8.564 -32.724 -7.445 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -8.968 -33.230 -5.817 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.432 -31.526 -4.040 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.757 -30.400 -8.129 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.399 -29.291 -3.583 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.724 -28.163 -7.673 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.646 -26.799 -6.162 1.00 0.00 H new ATOM 94 N VAL A 6 -6.884 -33.636 -3.904 1.00 0.00 N ATOM 95 CA VAL A 6 -6.750 -33.755 -2.459 1.00 0.00 C ATOM 96 C VAL A 6 -5.350 -33.338 -2.023 1.00 0.00 C ATOM 97 O VAL A 6 -5.141 -32.914 -0.886 1.00 0.00 O ATOM 98 CB VAL A 6 -7.011 -35.199 -2.026 1.00 0.00 C ATOM 99 CG1 VAL A 6 -6.826 -35.321 -0.513 1.00 0.00 C ATOM 100 CG2 VAL A 6 -8.442 -35.592 -2.398 1.00 0.00 C ATOM 0 H VAL A 6 -7.037 -34.519 -4.391 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.481 -33.099 -1.987 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.308 -35.862 -2.532 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.012 -36.350 -0.205 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.806 -35.042 -0.247 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.527 -34.658 -0.006 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.629 -36.621 -2.090 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -9.144 -34.929 -1.893 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.574 -35.507 -3.477 1.00 0.00 H new ATOM 110 N THR A 7 -4.393 -33.465 -2.937 1.00 0.00 N ATOM 111 CA THR A 7 -3.012 -33.101 -2.642 1.00 0.00 C ATOM 112 C THR A 7 -2.790 -31.607 -2.867 1.00 0.00 C ATOM 113 O THR A 7 -1.805 -31.040 -2.394 1.00 0.00 O ATOM 114 CB THR A 7 -2.060 -33.899 -3.535 1.00 0.00 C ATOM 115 OG1 THR A 7 -2.531 -35.235 -3.651 1.00 0.00 O ATOM 116 CG2 THR A 7 -0.660 -33.901 -2.921 1.00 0.00 C ATOM 0 H THR A 7 -4.547 -33.815 -3.883 1.00 0.00 H new ATOM 0 HA THR A 7 -2.811 -33.333 -1.596 1.00 0.00 H new ATOM 0 HB THR A 7 -2.019 -33.440 -4.523 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.279 -35.264 -4.284 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.016 -34.470 -3.559 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.300 -32.876 -2.833 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.697 -34.358 -1.932 1.00 0.00 H new ATOM 124 N ASP A 8 -3.710 -30.978 -3.592 1.00 0.00 N ATOM 125 CA ASP A 8 -3.602 -29.551 -3.874 1.00 0.00 C ATOM 126 C ASP A 8 -3.854 -28.735 -2.616 1.00 0.00 C ATOM 127 O ASP A 8 -3.440 -27.580 -2.512 1.00 0.00 O ATOM 128 CB ASP A 8 -4.607 -29.151 -4.956 1.00 0.00 C ATOM 129 CG ASP A 8 -3.980 -29.312 -6.337 1.00 0.00 C ATOM 130 OD1 ASP A 8 -2.766 -29.246 -6.426 1.00 0.00 O ATOM 131 OD2 ASP A 8 -4.725 -29.496 -7.285 1.00 0.00 O ATOM 0 H ASP A 8 -4.532 -31.430 -3.992 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.591 -29.348 -4.227 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.501 -29.769 -4.879 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.920 -28.118 -4.808 1.00 0.00 H new ATOM 136 N TYR A 9 -4.538 -29.348 -1.665 1.00 0.00 N ATOM 137 CA TYR A 9 -4.852 -28.682 -0.407 1.00 0.00 C ATOM 138 C TYR A 9 -3.656 -28.727 0.539 1.00 0.00 C ATOM 139 O TYR A 9 -3.633 -28.039 1.559 1.00 0.00 O ATOM 140 CB TYR A 9 -6.054 -29.360 0.255 1.00 0.00 C ATOM 141 CG TYR A 9 -6.593 -28.471 1.350 1.00 0.00 C ATOM 142 CD1 TYR A 9 -7.202 -27.253 1.028 1.00 0.00 C ATOM 143 CD2 TYR A 9 -6.482 -28.866 2.689 1.00 0.00 C ATOM 144 CE1 TYR A 9 -7.703 -26.430 2.044 1.00 0.00 C ATOM 145 CE2 TYR A 9 -6.981 -28.044 3.705 1.00 0.00 C ATOM 146 CZ TYR A 9 -7.592 -26.825 3.383 1.00 0.00 C ATOM 147 OH TYR A 9 -8.085 -26.015 4.385 1.00 0.00 O ATOM 0 H TYR A 9 -4.887 -30.304 -1.737 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.092 -27.640 -0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -6.830 -29.553 -0.486 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.759 -30.325 0.667 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.286 -26.948 -0.005 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.011 -29.806 2.937 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.175 -25.491 1.795 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.895 -28.349 4.737 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.928 -26.438 5.255 1.00 0.00 H new ATOM 157 N LEU A 10 -2.664 -29.542 0.193 1.00 0.00 N ATOM 158 CA LEU A 10 -1.470 -29.668 1.019 1.00 0.00 C ATOM 159 C LEU A 10 -0.251 -29.115 0.286 1.00 0.00 C ATOM 160 O LEU A 10 0.887 -29.348 0.692 1.00 0.00 O ATOM 161 CB LEU A 10 -1.234 -31.137 1.374 1.00 0.00 C ATOM 162 CG LEU A 10 -2.325 -31.609 2.336 1.00 0.00 C ATOM 163 CD1 LEU A 10 -2.094 -33.079 2.691 1.00 0.00 C ATOM 164 CD2 LEU A 10 -2.283 -30.764 3.611 1.00 0.00 C ATOM 0 H LEU A 10 -2.663 -30.120 -0.647 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.620 -29.094 1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.242 -31.747 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.252 -31.259 1.832 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.299 -31.500 1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.872 -33.414 3.377 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.126 -33.682 1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.119 -33.190 3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.061 -31.101 4.296 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.308 -30.872 4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.450 -29.717 3.359 1.00 0.00 H new ATOM 272 N LYS A 18 2.880 -14.744 -4.971 1.00 0.00 N ATOM 273 CA LYS A 18 2.592 -13.606 -5.832 1.00 0.00 C ATOM 274 C LYS A 18 1.240 -13.035 -5.463 1.00 0.00 C ATOM 275 O LYS A 18 0.994 -11.835 -5.583 1.00 0.00 O ATOM 276 CB LYS A 18 2.587 -14.036 -7.300 1.00 0.00 C ATOM 277 CG LYS A 18 3.861 -13.539 -7.982 1.00 0.00 C ATOM 278 CD LYS A 18 5.072 -14.247 -7.378 1.00 0.00 C ATOM 279 CE LYS A 18 6.355 -13.555 -7.841 1.00 0.00 C ATOM 280 NZ LYS A 18 7.523 -14.439 -7.565 1.00 0.00 N ATOM 0 HA LYS A 18 3.364 -12.849 -5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.524 -15.122 -7.372 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.710 -13.632 -7.805 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.811 -13.731 -9.054 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.957 -12.461 -7.856 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.010 -14.230 -6.290 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.082 -15.294 -7.681 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.297 -13.333 -8.907 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.475 -12.603 -7.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.396 -13.969 -7.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.581 -14.629 -6.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.408 -15.336 -8.078 1.00 0.00 H new ATOM 294 N ILE A 19 0.378 -13.917 -4.988 1.00 0.00 N ATOM 295 CA ILE A 19 -0.952 -13.519 -4.566 1.00 0.00 C ATOM 296 C ILE A 19 -0.877 -12.987 -3.147 1.00 0.00 C ATOM 297 O ILE A 19 -1.794 -12.323 -2.669 1.00 0.00 O ATOM 298 CB ILE A 19 -1.900 -14.716 -4.618 1.00 0.00 C ATOM 299 CG1 ILE A 19 -2.077 -15.161 -6.071 1.00 0.00 C ATOM 300 CG2 ILE A 19 -3.258 -14.316 -4.037 1.00 0.00 C ATOM 301 CD1 ILE A 19 -2.670 -16.571 -6.106 1.00 0.00 C ATOM 0 H ILE A 19 0.576 -14.912 -4.885 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.330 -12.745 -5.234 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.483 -15.537 -4.034 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.732 -14.467 -6.598 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.117 -15.146 -6.586 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.935 -15.169 -4.074 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.131 -13.997 -3.002 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.676 -13.496 -4.621 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.796 -16.887 -7.142 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.999 -17.261 -5.595 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.639 -16.571 -5.607 1.00 0.00 H new ATOM 313 N ILE A 20 0.232 -13.292 -2.481 1.00 0.00 N ATOM 314 CA ILE A 20 0.431 -12.840 -1.105 1.00 0.00 C ATOM 315 C ILE A 20 1.044 -11.443 -1.073 1.00 0.00 C ATOM 316 O ILE A 20 0.568 -10.565 -0.354 1.00 0.00 O ATOM 317 CB ILE A 20 1.342 -13.816 -0.354 1.00 0.00 C ATOM 318 CG1 ILE A 20 0.500 -14.963 0.206 1.00 0.00 C ATOM 319 CG2 ILE A 20 2.039 -13.088 0.799 1.00 0.00 C ATOM 320 CD1 ILE A 20 -0.083 -14.556 1.562 1.00 0.00 C ATOM 0 H ILE A 20 1.000 -13.844 -2.864 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.544 -12.805 -0.618 1.00 0.00 H new ATOM 0 HB ILE A 20 2.093 -14.210 -1.038 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.304 -15.210 -0.488 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.113 -15.858 0.316 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.686 -13.785 1.331 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.637 -12.268 0.403 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.290 -12.692 1.485 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.683 -15.374 1.960 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.728 -14.331 2.254 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.710 -13.673 1.438 1.00 0.00 H new ATOM 332 N ILE A 21 2.105 -11.245 -1.847 1.00 0.00 N ATOM 333 CA ILE A 21 2.775 -9.949 -1.888 1.00 0.00 C ATOM 334 C ILE A 21 2.132 -9.038 -2.929 1.00 0.00 C ATOM 335 O ILE A 21 2.039 -7.825 -2.733 1.00 0.00 O ATOM 336 CB ILE A 21 4.256 -10.142 -2.216 1.00 0.00 C ATOM 337 CG1 ILE A 21 4.967 -8.787 -2.178 1.00 0.00 C ATOM 338 CG2 ILE A 21 4.397 -10.752 -3.610 1.00 0.00 C ATOM 339 CD1 ILE A 21 6.465 -9.005 -1.953 1.00 0.00 C ATOM 0 H ILE A 21 2.517 -11.957 -2.450 1.00 0.00 H new ATOM 0 HA ILE A 21 2.676 -9.479 -0.909 1.00 0.00 H new ATOM 0 HB ILE A 21 4.705 -10.810 -1.482 1.00 0.00 H new ATOM 0 HG12 ILE A 21 4.803 -8.251 -3.113 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.554 -8.170 -1.380 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.453 -10.889 -3.842 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.891 -11.717 -3.638 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.947 -10.086 -4.346 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.973 -8.041 -1.926 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.619 -9.523 -1.007 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.871 -9.606 -2.766 1.00 0.00 H new ATOM 351 N GLY A 22 1.694 -9.627 -4.037 1.00 0.00 N ATOM 352 CA GLY A 22 1.064 -8.855 -5.104 1.00 0.00 C ATOM 353 C GLY A 22 0.061 -7.854 -4.540 1.00 0.00 C ATOM 354 O GLY A 22 0.111 -6.663 -4.854 1.00 0.00 O ATOM 0 H GLY A 22 1.762 -10.628 -4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.828 -8.327 -5.674 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.559 -9.530 -5.796 1.00 0.00 H new ATOM 358 N PRO A 23 -0.843 -8.316 -3.721 1.00 0.00 N ATOM 359 CA PRO A 23 -1.884 -7.449 -3.101 1.00 0.00 C ATOM 360 C PRO A 23 -1.271 -6.249 -2.389 1.00 0.00 C ATOM 361 O PRO A 23 -1.878 -5.181 -2.316 1.00 0.00 O ATOM 362 CB PRO A 23 -2.596 -8.367 -2.104 1.00 0.00 C ATOM 363 CG PRO A 23 -2.303 -9.760 -2.554 1.00 0.00 C ATOM 364 CD PRO A 23 -0.967 -9.717 -3.295 1.00 0.00 C ATOM 0 HA PRO A 23 -2.559 -7.030 -3.847 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -2.233 -8.199 -1.090 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.669 -8.177 -2.094 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.250 -10.438 -1.702 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -3.094 -10.129 -3.206 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.141 -10.012 -2.647 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.961 -10.396 -4.148 1.00 0.00 H new ATOM 372 N LEU A 24 -0.062 -6.431 -1.869 1.00 0.00 N ATOM 373 CA LEU A 24 0.619 -5.349 -1.172 1.00 0.00 C ATOM 374 C LEU A 24 1.239 -4.390 -2.172 1.00 0.00 C ATOM 375 O LEU A 24 1.177 -3.173 -2.000 1.00 0.00 O ATOM 376 CB LEU A 24 1.701 -5.911 -0.245 1.00 0.00 C ATOM 377 CG LEU A 24 1.292 -5.689 1.212 1.00 0.00 C ATOM 378 CD1 LEU A 24 2.204 -6.505 2.129 1.00 0.00 C ATOM 379 CD2 LEU A 24 1.421 -4.203 1.556 1.00 0.00 C ATOM 0 H LEU A 24 0.460 -7.306 -1.916 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.112 -4.809 -0.571 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.842 -6.975 -0.436 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.655 -5.423 -0.444 1.00 0.00 H new ATOM 0 HG LEU A 24 0.259 -6.007 1.352 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.912 -6.346 3.167 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.113 -7.563 1.884 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.238 -6.188 1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.130 -4.043 2.594 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.454 -3.885 1.416 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.771 -3.621 0.903 1.00 0.00 H new ATOM 391 N ILE A 25 1.814 -4.940 -3.230 1.00 0.00 N ATOM 392 CA ILE A 25 2.410 -4.110 -4.261 1.00 0.00 C ATOM 393 C ILE A 25 1.400 -3.053 -4.685 1.00 0.00 C ATOM 394 O ILE A 25 1.763 -1.930 -5.033 1.00 0.00 O ATOM 395 CB ILE A 25 2.815 -4.963 -5.465 1.00 0.00 C ATOM 396 CG1 ILE A 25 4.222 -5.523 -5.240 1.00 0.00 C ATOM 397 CG2 ILE A 25 2.810 -4.101 -6.730 1.00 0.00 C ATOM 398 CD1 ILE A 25 4.554 -6.531 -6.342 1.00 0.00 C ATOM 0 H ILE A 25 1.880 -5.944 -3.395 1.00 0.00 H new ATOM 0 HA ILE A 25 3.306 -3.629 -3.868 1.00 0.00 H new ATOM 0 HB ILE A 25 2.107 -5.784 -5.582 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.952 -4.713 -5.242 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.282 -6.003 -4.263 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.099 -4.710 -7.587 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.810 -3.698 -6.892 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.518 -3.280 -6.614 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.556 -6.929 -6.181 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.831 -7.347 -6.319 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.512 -6.036 -7.312 1.00 0.00 H new ATOM 410 N PHE A 26 0.124 -3.430 -4.644 1.00 0.00 N ATOM 411 CA PHE A 26 -0.947 -2.513 -5.018 1.00 0.00 C ATOM 412 C PHE A 26 -1.071 -1.394 -3.990 1.00 0.00 C ATOM 413 O PHE A 26 -1.279 -0.232 -4.342 1.00 0.00 O ATOM 414 CB PHE A 26 -2.274 -3.269 -5.120 1.00 0.00 C ATOM 415 CG PHE A 26 -2.460 -3.769 -6.533 1.00 0.00 C ATOM 416 CD1 PHE A 26 -1.362 -4.262 -7.248 1.00 0.00 C ATOM 417 CD2 PHE A 26 -3.726 -3.739 -7.128 1.00 0.00 C ATOM 418 CE1 PHE A 26 -1.530 -4.726 -8.558 1.00 0.00 C ATOM 419 CE2 PHE A 26 -3.895 -4.203 -8.438 1.00 0.00 C ATOM 420 CZ PHE A 26 -2.798 -4.696 -9.153 1.00 0.00 C ATOM 0 H PHE A 26 -0.191 -4.357 -4.358 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.707 -2.077 -5.988 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.283 -4.106 -4.422 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.100 -2.614 -4.843 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.385 -4.284 -6.789 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.573 -3.358 -6.577 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.683 -5.107 -9.109 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.872 -4.180 -8.897 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.929 -5.053 -10.164 1.00 0.00 H new ATOM 430 N VAL A 27 -0.938 -1.753 -2.717 1.00 0.00 N ATOM 431 CA VAL A 27 -1.031 -0.773 -1.642 1.00 0.00 C ATOM 432 C VAL A 27 0.175 0.160 -1.672 1.00 0.00 C ATOM 433 O VAL A 27 0.073 1.335 -1.319 1.00 0.00 O ATOM 434 CB VAL A 27 -1.097 -1.486 -0.292 1.00 0.00 C ATOM 435 CG1 VAL A 27 -1.324 -0.462 0.820 1.00 0.00 C ATOM 436 CG2 VAL A 27 -2.252 -2.490 -0.304 1.00 0.00 C ATOM 0 H VAL A 27 -0.767 -2.709 -2.406 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.937 -0.184 -1.783 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.158 -2.010 -0.113 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.371 -0.973 1.781 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.502 0.254 0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.262 0.065 0.643 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.301 -3.000 0.658 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.190 -1.964 -0.484 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.089 -3.222 -1.095 1.00 0.00 H new ATOM 446 N PHE A 28 1.315 -0.374 -2.097 1.00 0.00 N ATOM 447 CA PHE A 28 2.538 0.417 -2.174 1.00 0.00 C ATOM 448 C PHE A 28 2.437 1.436 -3.302 1.00 0.00 C ATOM 449 O PHE A 28 2.951 2.550 -3.195 1.00 0.00 O ATOM 450 CB PHE A 28 3.739 -0.500 -2.414 1.00 0.00 C ATOM 451 CG PHE A 28 5.014 0.252 -2.122 1.00 0.00 C ATOM 452 CD1 PHE A 28 5.411 0.470 -0.798 1.00 0.00 C ATOM 453 CD2 PHE A 28 5.801 0.731 -3.177 1.00 0.00 C ATOM 454 CE1 PHE A 28 6.595 1.167 -0.527 1.00 0.00 C ATOM 455 CE2 PHE A 28 6.984 1.429 -2.906 1.00 0.00 C ATOM 456 CZ PHE A 28 7.381 1.647 -1.581 1.00 0.00 C ATOM 0 H PHE A 28 1.418 -1.345 -2.392 1.00 0.00 H new ATOM 0 HA PHE A 28 2.672 0.945 -1.230 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.670 -1.381 -1.776 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.740 -0.852 -3.445 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.804 0.101 0.015 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.495 0.562 -4.199 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.902 1.334 0.495 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.591 1.799 -3.719 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.294 2.185 -1.372 1.00 0.00 H new ATOM 466 N LEU A 29 1.763 1.050 -4.380 1.00 0.00 N ATOM 467 CA LEU A 29 1.591 1.941 -5.520 1.00 0.00 C ATOM 468 C LEU A 29 0.650 3.079 -5.150 1.00 0.00 C ATOM 469 O LEU A 29 0.805 4.206 -5.621 1.00 0.00 O ATOM 470 CB LEU A 29 1.021 1.167 -6.709 1.00 0.00 C ATOM 471 CG LEU A 29 2.147 0.399 -7.402 1.00 0.00 C ATOM 472 CD1 LEU A 29 1.549 -0.644 -8.347 1.00 0.00 C ATOM 473 CD2 LEU A 29 3.012 1.376 -8.204 1.00 0.00 C ATOM 0 H LEU A 29 1.330 0.133 -4.488 1.00 0.00 H new ATOM 0 HA LEU A 29 2.562 2.353 -5.796 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.249 0.476 -6.371 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.548 1.854 -7.411 1.00 0.00 H new ATOM 0 HG LEU A 29 2.760 -0.100 -6.652 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.352 -1.191 -8.841 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.933 -1.340 -7.778 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.935 -0.146 -9.097 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.815 0.829 -8.698 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.398 1.875 -8.953 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.440 2.120 -7.532 1.00 0.00 H new ATOM 485 N PHE A 30 -0.319 2.777 -4.293 1.00 0.00 N ATOM 486 CA PHE A 30 -1.276 3.783 -3.852 1.00 0.00 C ATOM 487 C PHE A 30 -0.585 4.790 -2.941 1.00 0.00 C ATOM 488 O PHE A 30 -0.827 5.994 -3.031 1.00 0.00 O ATOM 489 CB PHE A 30 -2.429 3.115 -3.099 1.00 0.00 C ATOM 490 CG PHE A 30 -3.629 3.005 -4.008 1.00 0.00 C ATOM 491 CD1 PHE A 30 -3.456 2.689 -5.361 1.00 0.00 C ATOM 492 CD2 PHE A 30 -4.916 3.219 -3.498 1.00 0.00 C ATOM 493 CE1 PHE A 30 -4.569 2.587 -6.204 1.00 0.00 C ATOM 494 CE2 PHE A 30 -6.029 3.117 -4.340 1.00 0.00 C ATOM 495 CZ PHE A 30 -5.855 2.801 -5.694 1.00 0.00 C ATOM 0 H PHE A 30 -0.462 1.850 -3.892 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.672 4.300 -4.726 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.128 2.125 -2.756 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.683 3.696 -2.213 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.464 2.524 -5.754 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.049 3.463 -2.454 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.436 2.343 -7.248 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.021 3.282 -3.947 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.714 2.722 -6.345 1.00 0.00 H new ATOM 505 N SER A 31 0.282 4.286 -2.069 1.00 0.00 N ATOM 506 CA SER A 31 1.014 5.145 -1.146 1.00 0.00 C ATOM 507 C SER A 31 2.012 6.013 -1.902 1.00 0.00 C ATOM 508 O SER A 31 2.229 7.175 -1.559 1.00 0.00 O ATOM 509 CB SER A 31 1.752 4.296 -0.112 1.00 0.00 C ATOM 510 OG SER A 31 3.153 4.493 -0.254 1.00 0.00 O ATOM 0 H SER A 31 0.494 3.292 -1.982 1.00 0.00 H new ATOM 0 HA SER A 31 0.299 5.792 -0.637 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.435 4.571 0.894 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.506 3.243 -0.247 1.00 0.00 H new ATOM 0 HG SER A 31 3.629 3.951 0.409 1.00 0.00 H new ATOM 516 N VAL A 32 2.615 5.434 -2.930 1.00 0.00 N ATOM 517 CA VAL A 32 3.596 6.151 -3.737 1.00 0.00 C ATOM 518 C VAL A 32 2.945 7.335 -4.445 1.00 0.00 C ATOM 519 O VAL A 32 3.557 8.392 -4.597 1.00 0.00 O ATOM 520 CB VAL A 32 4.209 5.209 -4.774 1.00 0.00 C ATOM 521 CG1 VAL A 32 4.804 6.028 -5.920 1.00 0.00 C ATOM 522 CG2 VAL A 32 5.313 4.378 -4.116 1.00 0.00 C ATOM 0 H VAL A 32 2.444 4.473 -3.226 1.00 0.00 H new ATOM 0 HA VAL A 32 4.379 6.523 -3.076 1.00 0.00 H new ATOM 0 HB VAL A 32 3.437 4.546 -5.164 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.241 5.356 -6.659 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.019 6.622 -6.389 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.577 6.691 -5.531 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.751 3.706 -4.854 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.085 5.042 -3.726 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.890 3.794 -3.299 1.00 0.00 H new ATOM 532 N VAL A 33 1.701 7.153 -4.877 1.00 0.00 N ATOM 533 CA VAL A 33 0.980 8.216 -5.566 1.00 0.00 C ATOM 534 C VAL A 33 0.640 9.344 -4.598 1.00 0.00 C ATOM 535 O VAL A 33 0.835 10.519 -4.904 1.00 0.00 O ATOM 536 CB VAL A 33 -0.304 7.660 -6.182 1.00 0.00 C ATOM 537 CG1 VAL A 33 -1.092 8.795 -6.839 1.00 0.00 C ATOM 538 CG2 VAL A 33 0.055 6.610 -7.238 1.00 0.00 C ATOM 0 H VAL A 33 1.175 6.286 -4.763 1.00 0.00 H new ATOM 0 HA VAL A 33 1.617 8.612 -6.356 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.913 7.202 -5.402 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.007 8.396 -7.277 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.346 9.544 -6.089 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.486 9.254 -7.620 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.858 6.211 -7.680 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.664 7.070 -8.016 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.615 5.801 -6.770 1.00 0.00 H new ATOM 548 N ILE A 34 0.133 8.976 -3.426 1.00 0.00 N ATOM 549 CA ILE A 34 -0.228 9.963 -2.414 1.00 0.00 C ATOM 550 C ILE A 34 1.009 10.700 -1.921 1.00 0.00 C ATOM 551 O ILE A 34 0.916 11.786 -1.352 1.00 0.00 O ATOM 552 CB ILE A 34 -0.918 9.278 -1.234 1.00 0.00 C ATOM 553 CG1 ILE A 34 -2.065 8.405 -1.752 1.00 0.00 C ATOM 554 CG2 ILE A 34 -1.475 10.338 -0.284 1.00 0.00 C ATOM 555 CD1 ILE A 34 -2.333 7.273 -0.759 1.00 0.00 C ATOM 0 H ILE A 34 -0.037 8.008 -3.154 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.912 10.682 -2.865 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.198 8.656 -0.703 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.964 9.008 -1.884 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.811 7.994 -2.729 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.967 9.850 0.557 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.660 10.961 0.084 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.196 10.960 -0.815 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.149 6.652 -1.127 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.435 6.665 -0.649 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.606 7.695 0.208 1.00 0.00 H new ATOM 567 N GLY A 35 2.164 10.091 -2.138 1.00 0.00 N ATOM 568 CA GLY A 35 3.425 10.680 -1.707 1.00 0.00 C ATOM 569 C GLY A 35 3.845 11.832 -2.604 1.00 0.00 C ATOM 570 O GLY A 35 4.042 12.955 -2.139 1.00 0.00 O ATOM 0 H GLY A 35 2.256 9.191 -2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.329 11.035 -0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.202 9.916 -1.708 1.00 0.00 H new ATOM 574 N SER A 36 3.974 11.549 -3.892 1.00 0.00 N ATOM 575 CA SER A 36 4.362 12.574 -4.842 1.00 0.00 C ATOM 576 C SER A 36 3.247 13.595 -4.943 1.00 0.00 C ATOM 577 O SER A 36 3.472 14.760 -5.265 1.00 0.00 O ATOM 578 CB SER A 36 4.629 11.956 -6.215 1.00 0.00 C ATOM 579 OG SER A 36 3.402 11.498 -6.770 1.00 0.00 O ATOM 0 H SER A 36 3.817 10.626 -4.298 1.00 0.00 H new ATOM 0 HA SER A 36 5.278 13.057 -4.500 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.088 12.692 -6.875 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.332 11.128 -6.124 1.00 0.00 H new ATOM 0 HG SER A 36 3.569 11.103 -7.651 1.00 0.00 H new ATOM 585 N ILE A 37 2.041 13.135 -4.647 1.00 0.00 N ATOM 586 CA ILE A 37 0.874 14.008 -4.688 1.00 0.00 C ATOM 587 C ILE A 37 0.881 14.938 -3.481 1.00 0.00 C ATOM 588 O ILE A 37 0.536 16.115 -3.585 1.00 0.00 O ATOM 589 CB ILE A 37 -0.407 13.173 -4.698 1.00 0.00 C ATOM 590 CG1 ILE A 37 -0.762 12.794 -6.140 1.00 0.00 C ATOM 591 CG2 ILE A 37 -1.556 13.976 -4.083 1.00 0.00 C ATOM 592 CD1 ILE A 37 -1.033 14.058 -6.961 1.00 0.00 C ATOM 0 H ILE A 37 1.844 12.171 -4.378 1.00 0.00 H new ATOM 0 HA ILE A 37 0.911 14.606 -5.599 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.248 12.268 -4.112 1.00 0.00 H new ATOM 0 HG12 ILE A 37 0.055 12.228 -6.588 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.640 12.149 -6.150 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.466 13.376 -4.093 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.306 14.239 -3.055 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.715 14.886 -4.662 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.285 13.780 -7.985 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.864 14.607 -6.519 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.143 14.687 -6.964 1.00 0.00 H new ATOM 604 N TYR A 38 1.281 14.393 -2.336 1.00 0.00 N ATOM 605 CA TYR A 38 1.337 15.173 -1.105 1.00 0.00 C ATOM 606 C TYR A 38 2.058 16.497 -1.343 1.00 0.00 C ATOM 607 O TYR A 38 1.674 17.531 -0.796 1.00 0.00 O ATOM 608 CB TYR A 38 2.071 14.379 -0.019 1.00 0.00 C ATOM 609 CG TYR A 38 1.207 14.289 1.218 1.00 0.00 C ATOM 610 CD1 TYR A 38 -0.011 13.603 1.173 1.00 0.00 C ATOM 611 CD2 TYR A 38 1.629 14.889 2.410 1.00 0.00 C ATOM 612 CE1 TYR A 38 -0.810 13.518 2.320 1.00 0.00 C ATOM 613 CE2 TYR A 38 0.831 14.805 3.557 1.00 0.00 C ATOM 614 CZ TYR A 38 -0.389 14.119 3.512 1.00 0.00 C ATOM 615 OH TYR A 38 -1.176 14.035 4.643 1.00 0.00 O ATOM 0 H TYR A 38 1.570 13.420 -2.235 1.00 0.00 H new ATOM 0 HA TYR A 38 0.318 15.380 -0.780 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.307 13.379 -0.383 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.018 14.863 0.221 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.335 13.139 0.253 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.571 15.417 2.445 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.751 12.989 2.285 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.156 15.269 4.476 1.00 0.00 H new ATOM 0 HH TYR A 38 -0.737 14.505 5.383 1.00 0.00 H new ATOM 625 N LEU A 39 3.105 16.458 -2.163 1.00 0.00 N ATOM 626 CA LEU A 39 3.870 17.663 -2.464 1.00 0.00 C ATOM 627 C LEU A 39 2.934 18.810 -2.831 1.00 0.00 C ATOM 628 O LEU A 39 3.034 19.906 -2.278 1.00 0.00 O ATOM 629 CB LEU A 39 4.833 17.397 -3.623 1.00 0.00 C ATOM 630 CG LEU A 39 6.207 17.981 -3.291 1.00 0.00 C ATOM 631 CD1 LEU A 39 7.231 17.492 -4.316 1.00 0.00 C ATOM 632 CD2 LEU A 39 6.134 19.510 -3.334 1.00 0.00 C ATOM 0 H LEU A 39 3.440 15.614 -2.627 1.00 0.00 H new ATOM 0 HA LEU A 39 4.440 17.941 -1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.916 16.325 -3.802 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.448 17.844 -4.539 1.00 0.00 H new ATOM 0 HG LEU A 39 6.508 17.658 -2.294 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.210 17.908 -4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.283 16.404 -4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.931 17.815 -5.313 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.113 19.928 -3.098 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.833 19.832 -4.331 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.404 19.860 -2.604 1.00 0.00 H new