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 73:sc= 0.764 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= -0.0374 USER MOD Single : A 36 SER OG : rot -78:sc= 0.525 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 2.613 -38.145 -13.323 1.00 0.00 N ATOM 19 CA THR A 2 1.353 -38.124 -12.589 1.00 0.00 C ATOM 20 C THR A 2 1.605 -37.908 -11.100 1.00 0.00 C ATOM 21 O THR A 2 0.666 -37.784 -10.314 1.00 0.00 O ATOM 22 CB THR A 2 0.603 -39.441 -12.797 1.00 0.00 C ATOM 23 OG1 THR A 2 1.191 -40.451 -11.990 1.00 0.00 O ATOM 24 CG2 THR A 2 0.681 -39.849 -14.268 1.00 0.00 C ATOM 0 HA THR A 2 0.748 -37.300 -12.967 1.00 0.00 H new ATOM 0 HB THR A 2 -0.442 -39.313 -12.515 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.711 -41.295 -12.121 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.146 -40.787 -14.414 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.228 -39.073 -14.885 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.725 -39.978 -14.555 1.00 0.00 H new ATOM 32 N TYR A 3 2.877 -37.864 -10.720 1.00 0.00 N ATOM 33 CA TYR A 3 3.241 -37.663 -9.322 1.00 0.00 C ATOM 34 C TYR A 3 3.366 -36.176 -9.010 1.00 0.00 C ATOM 35 O TYR A 3 3.246 -35.761 -7.858 1.00 0.00 O ATOM 36 CB TYR A 3 4.570 -38.362 -9.024 1.00 0.00 C ATOM 37 CG TYR A 3 5.577 -38.008 -10.094 1.00 0.00 C ATOM 38 CD1 TYR A 3 6.161 -36.735 -10.112 1.00 0.00 C ATOM 39 CD2 TYR A 3 5.926 -38.953 -11.066 1.00 0.00 C ATOM 40 CE1 TYR A 3 7.094 -36.408 -11.103 1.00 0.00 C ATOM 41 CE2 TYR A 3 6.860 -38.625 -12.056 1.00 0.00 C ATOM 42 CZ TYR A 3 7.444 -37.353 -12.076 1.00 0.00 C ATOM 43 OH TYR A 3 8.364 -37.031 -13.052 1.00 0.00 O ATOM 0 H TYR A 3 3.669 -37.964 -11.355 1.00 0.00 H new ATOM 0 HA TYR A 3 2.457 -38.089 -8.696 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.941 -38.058 -8.045 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.425 -39.442 -8.989 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.892 -36.006 -9.362 1.00 0.00 H new ATOM 0 HD2 TYR A 3 5.475 -39.934 -11.052 1.00 0.00 H new ATOM 0 HE1 TYR A 3 7.544 -35.426 -11.117 1.00 0.00 H new ATOM 0 HE2 TYR A 3 7.130 -39.354 -12.805 1.00 0.00 H new ATOM 0 HH TYR A 3 8.493 -37.800 -13.646 1.00 0.00 H new ATOM 53 N PHE A 4 3.608 -35.380 -10.046 1.00 0.00 N ATOM 54 CA PHE A 4 3.749 -33.938 -9.876 1.00 0.00 C ATOM 55 C PHE A 4 2.697 -33.403 -8.907 1.00 0.00 C ATOM 56 O PHE A 4 2.953 -32.457 -8.163 1.00 0.00 O ATOM 57 CB PHE A 4 3.601 -33.240 -11.230 1.00 0.00 C ATOM 58 CG PHE A 4 4.242 -31.874 -11.168 1.00 0.00 C ATOM 59 CD1 PHE A 4 5.632 -31.757 -11.053 1.00 0.00 C ATOM 60 CD2 PHE A 4 3.446 -30.723 -11.228 1.00 0.00 C ATOM 61 CE1 PHE A 4 6.227 -30.490 -10.997 1.00 0.00 C ATOM 62 CE2 PHE A 4 4.040 -29.457 -11.172 1.00 0.00 C ATOM 63 CZ PHE A 4 5.431 -29.340 -11.056 1.00 0.00 C ATOM 0 H PHE A 4 3.710 -35.706 -11.007 1.00 0.00 H new ATOM 0 HA PHE A 4 4.738 -33.734 -9.465 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.070 -33.838 -12.012 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.546 -33.147 -11.489 1.00 0.00 H new ATOM 0 HD1 PHE A 4 6.246 -32.644 -11.007 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.373 -30.813 -11.318 1.00 0.00 H new ATOM 0 HE1 PHE A 4 7.300 -30.400 -10.908 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.426 -28.570 -11.218 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.889 -28.363 -11.012 1.00 0.00 H new ATOM 73 N TYR A 5 1.515 -34.010 -8.925 1.00 0.00 N ATOM 74 CA TYR A 5 0.434 -33.579 -8.044 1.00 0.00 C ATOM 75 C TYR A 5 0.571 -34.219 -6.666 1.00 0.00 C ATOM 76 O TYR A 5 0.185 -33.628 -5.656 1.00 0.00 O ATOM 77 CB TYR A 5 -0.919 -33.957 -8.650 1.00 0.00 C ATOM 78 CG TYR A 5 -2.025 -33.461 -7.749 1.00 0.00 C ATOM 79 CD1 TYR A 5 -2.352 -34.169 -6.586 1.00 0.00 C ATOM 80 CD2 TYR A 5 -2.722 -32.291 -8.076 1.00 0.00 C ATOM 81 CE1 TYR A 5 -3.375 -33.707 -5.750 1.00 0.00 C ATOM 82 CE2 TYR A 5 -3.746 -31.830 -7.239 1.00 0.00 C ATOM 83 CZ TYR A 5 -4.073 -32.538 -6.076 1.00 0.00 C ATOM 84 OH TYR A 5 -5.081 -32.082 -5.252 1.00 0.00 O ATOM 0 H TYR A 5 1.282 -34.795 -9.534 1.00 0.00 H new ATOM 0 HA TYR A 5 0.495 -32.496 -7.935 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.020 -33.520 -9.644 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.988 -35.038 -8.769 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.815 -35.071 -6.334 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.470 -31.745 -8.973 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.626 -34.253 -4.853 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.284 -30.928 -7.491 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.460 -31.259 -5.624 1.00 0.00 H new ATOM 94 N VAL A 6 1.118 -35.428 -6.630 1.00 0.00 N ATOM 95 CA VAL A 6 1.295 -36.137 -5.367 1.00 0.00 C ATOM 96 C VAL A 6 2.538 -35.636 -4.636 1.00 0.00 C ATOM 97 O VAL A 6 2.725 -35.911 -3.451 1.00 0.00 O ATOM 98 CB VAL A 6 1.426 -37.638 -5.626 1.00 0.00 C ATOM 99 CG1 VAL A 6 1.520 -38.380 -4.291 1.00 0.00 C ATOM 100 CG2 VAL A 6 0.197 -38.128 -6.396 1.00 0.00 C ATOM 0 H VAL A 6 1.444 -35.935 -7.453 1.00 0.00 H new ATOM 0 HA VAL A 6 0.421 -35.949 -4.743 1.00 0.00 H new ATOM 0 HB VAL A 6 2.325 -37.830 -6.212 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.613 -39.450 -4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.393 -38.029 -3.740 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.621 -38.190 -3.705 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.287 -39.198 -6.582 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.701 -37.936 -5.808 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.128 -37.599 -7.346 1.00 0.00 H new ATOM 110 N THR A 7 3.385 -34.903 -5.351 1.00 0.00 N ATOM 111 CA THR A 7 4.608 -34.371 -4.759 1.00 0.00 C ATOM 112 C THR A 7 4.439 -32.896 -4.408 1.00 0.00 C ATOM 113 O THR A 7 5.024 -32.407 -3.441 1.00 0.00 O ATOM 114 CB THR A 7 5.774 -34.536 -5.737 1.00 0.00 C ATOM 115 OG1 THR A 7 5.687 -35.807 -6.364 1.00 0.00 O ATOM 116 CG2 THR A 7 7.099 -34.428 -4.980 1.00 0.00 C ATOM 0 H THR A 7 3.249 -34.665 -6.334 1.00 0.00 H new ATOM 0 HA THR A 7 4.818 -34.926 -3.845 1.00 0.00 H new ATOM 0 HB THR A 7 5.727 -33.753 -6.493 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.955 -35.801 -7.016 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.928 -34.546 -5.678 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.165 -33.452 -4.500 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.150 -35.209 -4.222 1.00 0.00 H new ATOM 124 N ASP A 8 3.637 -32.193 -5.200 1.00 0.00 N ATOM 125 CA ASP A 8 3.398 -30.773 -4.965 1.00 0.00 C ATOM 126 C ASP A 8 2.478 -30.575 -3.770 1.00 0.00 C ATOM 127 O ASP A 8 2.446 -29.504 -3.164 1.00 0.00 O ATOM 128 CB ASP A 8 2.779 -30.130 -6.206 1.00 0.00 C ATOM 129 CG ASP A 8 2.636 -28.625 -5.999 1.00 0.00 C ATOM 130 OD1 ASP A 8 2.049 -28.238 -5.003 1.00 0.00 O ATOM 131 OD2 ASP A 8 3.116 -27.884 -6.841 1.00 0.00 O ATOM 0 H ASP A 8 3.144 -32.579 -6.005 1.00 0.00 H new ATOM 0 HA ASP A 8 4.355 -30.295 -4.753 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.403 -30.328 -7.078 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.803 -30.572 -6.406 1.00 0.00 H new ATOM 136 N TYR A 9 1.731 -31.616 -3.443 1.00 0.00 N ATOM 137 CA TYR A 9 0.801 -31.562 -2.321 1.00 0.00 C ATOM 138 C TYR A 9 1.527 -31.146 -1.046 1.00 0.00 C ATOM 139 O TYR A 9 0.917 -30.613 -0.119 1.00 0.00 O ATOM 140 CB TYR A 9 0.150 -32.932 -2.117 1.00 0.00 C ATOM 141 CG TYR A 9 -0.417 -33.022 -0.720 1.00 0.00 C ATOM 142 CD1 TYR A 9 -1.505 -32.222 -0.352 1.00 0.00 C ATOM 143 CD2 TYR A 9 0.145 -33.910 0.207 1.00 0.00 C ATOM 144 CE1 TYR A 9 -2.032 -32.310 0.942 1.00 0.00 C ATOM 145 CE2 TYR A 9 -0.382 -33.996 1.500 1.00 0.00 C ATOM 146 CZ TYR A 9 -1.471 -33.197 1.868 1.00 0.00 C ATOM 147 OH TYR A 9 -1.990 -33.284 3.144 1.00 0.00 O ATOM 0 H TYR A 9 1.748 -32.509 -3.936 1.00 0.00 H new ATOM 0 HA TYR A 9 0.031 -30.824 -2.545 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -0.641 -33.083 -2.852 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.885 -33.722 -2.273 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.938 -31.537 -1.066 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.984 -34.528 -0.077 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.872 -31.693 1.226 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.052 -34.679 2.215 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.485 -33.948 3.658 1.00 0.00 H new ATOM 157 N LEU A 10 2.833 -31.391 -1.006 1.00 0.00 N ATOM 158 CA LEU A 10 3.632 -31.034 0.161 1.00 0.00 C ATOM 159 C LEU A 10 4.527 -29.840 -0.151 1.00 0.00 C ATOM 160 O LEU A 10 5.394 -29.475 0.643 1.00 0.00 O ATOM 161 CB LEU A 10 4.490 -32.224 0.592 1.00 0.00 C ATOM 162 CG LEU A 10 4.744 -32.152 2.098 1.00 0.00 C ATOM 163 CD1 LEU A 10 3.806 -33.121 2.821 1.00 0.00 C ATOM 164 CD2 LEU A 10 6.197 -32.540 2.387 1.00 0.00 C ATOM 0 H LEU A 10 3.357 -31.832 -1.762 1.00 0.00 H new ATOM 0 HA LEU A 10 2.957 -30.765 0.973 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.987 -33.158 0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.437 -32.217 0.052 1.00 0.00 H new ATOM 0 HG LEU A 10 4.560 -31.137 2.450 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.987 -33.070 3.895 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.771 -32.848 2.614 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.991 -34.136 2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.381 -32.489 3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.379 -33.555 2.035 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.867 -31.852 1.872 1.00 0.00 H new ATOM 272 N LYS A 18 3.563 -14.611 -4.872 1.00 0.00 N ATOM 273 CA LYS A 18 3.214 -13.467 -5.703 1.00 0.00 C ATOM 274 C LYS A 18 1.794 -13.040 -5.398 1.00 0.00 C ATOM 275 O LYS A 18 1.439 -11.867 -5.508 1.00 0.00 O ATOM 276 CB LYS A 18 3.345 -13.831 -7.184 1.00 0.00 C ATOM 277 CG LYS A 18 3.049 -12.601 -8.045 1.00 0.00 C ATOM 278 CD LYS A 18 3.142 -12.981 -9.524 1.00 0.00 C ATOM 279 CE LYS A 18 2.999 -11.726 -10.386 1.00 0.00 C ATOM 280 NZ LYS A 18 2.189 -12.045 -11.595 1.00 0.00 N ATOM 0 HA LYS A 18 3.895 -12.644 -5.486 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.350 -14.198 -7.391 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.654 -14.636 -7.433 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.055 -12.216 -7.819 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.758 -11.805 -7.817 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.097 -13.466 -9.726 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.361 -13.698 -9.775 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.521 -10.931 -9.814 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.983 -11.360 -10.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.091 -11.192 -12.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.663 -12.791 -12.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.247 -12.375 -11.304 1.00 0.00 H new ATOM 294 N ILE A 19 0.997 -14.011 -4.990 1.00 0.00 N ATOM 295 CA ILE A 19 -0.386 -13.755 -4.634 1.00 0.00 C ATOM 296 C ILE A 19 -0.437 -13.260 -3.200 1.00 0.00 C ATOM 297 O ILE A 19 -1.428 -12.677 -2.760 1.00 0.00 O ATOM 298 CB ILE A 19 -1.210 -15.035 -4.767 1.00 0.00 C ATOM 299 CG1 ILE A 19 -1.495 -15.309 -6.245 1.00 0.00 C ATOM 300 CG2 ILE A 19 -2.532 -14.871 -4.015 1.00 0.00 C ATOM 301 CD1 ILE A 19 -2.252 -16.631 -6.381 1.00 0.00 C ATOM 0 H ILE A 19 1.285 -14.985 -4.897 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.802 -13.002 -5.304 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.652 -15.871 -4.344 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.083 -14.495 -6.670 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.561 -15.353 -6.805 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.120 -15.784 -4.110 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.330 -14.677 -2.962 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.089 -14.035 -4.437 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.456 -16.827 -7.434 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.647 -17.440 -5.971 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.193 -16.569 -5.835 1.00 0.00 H new ATOM 313 N ILE A 20 0.651 -13.505 -2.478 1.00 0.00 N ATOM 314 CA ILE A 20 0.740 -13.085 -1.082 1.00 0.00 C ATOM 315 C ILE A 20 1.234 -11.645 -0.978 1.00 0.00 C ATOM 316 O ILE A 20 0.722 -10.859 -0.180 1.00 0.00 O ATOM 317 CB ILE A 20 1.687 -14.007 -0.313 1.00 0.00 C ATOM 318 CG1 ILE A 20 0.931 -15.268 0.117 1.00 0.00 C ATOM 319 CG2 ILE A 20 2.215 -13.281 0.927 1.00 0.00 C ATOM 320 CD1 ILE A 20 0.223 -15.012 1.450 1.00 0.00 C ATOM 0 H ILE A 20 1.477 -13.988 -2.831 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.258 -13.145 -0.647 1.00 0.00 H new ATOM 0 HB ILE A 20 2.524 -14.284 -0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.203 -15.546 -0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.624 -16.104 0.216 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.890 -13.939 1.474 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.752 -12.383 0.622 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.379 -13.003 1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.315 -15.910 1.755 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.961 -14.755 2.210 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.482 -14.189 1.335 1.00 0.00 H new ATOM 332 N ILE A 21 2.234 -11.305 -1.786 1.00 0.00 N ATOM 333 CA ILE A 21 2.792 -9.956 -1.772 1.00 0.00 C ATOM 334 C ILE A 21 2.070 -9.061 -2.775 1.00 0.00 C ATOM 335 O ILE A 21 1.833 -7.883 -2.513 1.00 0.00 O ATOM 336 CB ILE A 21 4.281 -10.008 -2.110 1.00 0.00 C ATOM 337 CG1 ILE A 21 4.473 -10.723 -3.450 1.00 0.00 C ATOM 338 CG2 ILE A 21 5.027 -10.775 -1.016 1.00 0.00 C ATOM 339 CD1 ILE A 21 4.640 -9.686 -4.563 1.00 0.00 C ATOM 0 H ILE A 21 2.672 -11.939 -2.454 1.00 0.00 H new ATOM 0 HA ILE A 21 2.658 -9.539 -0.774 1.00 0.00 H new ATOM 0 HB ILE A 21 4.674 -8.993 -2.176 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.349 -11.370 -3.407 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.615 -11.362 -3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.089 -10.812 -1.257 1.00 0.00 H new ATOM 0 HG22 ILE A 21 4.890 -10.270 -0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 21 4.634 -11.790 -0.951 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.777 -10.195 -5.517 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.751 -9.058 -4.611 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.512 -9.066 -4.355 1.00 0.00 H new ATOM 351 N GLY A 22 1.726 -9.631 -3.926 1.00 0.00 N ATOM 352 CA GLY A 22 1.034 -8.881 -4.968 1.00 0.00 C ATOM 353 C GLY A 22 0.000 -7.929 -4.372 1.00 0.00 C ATOM 354 O GLY A 22 -0.004 -6.733 -4.671 1.00 0.00 O ATOM 0 H GLY A 22 1.914 -10.606 -4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.758 -8.315 -5.553 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.543 -9.573 -5.652 1.00 0.00 H new ATOM 358 N PRO A 23 -0.871 -8.438 -3.545 1.00 0.00 N ATOM 359 CA PRO A 23 -1.937 -7.621 -2.895 1.00 0.00 C ATOM 360 C PRO A 23 -1.367 -6.391 -2.193 1.00 0.00 C ATOM 361 O PRO A 23 -2.009 -5.342 -2.143 1.00 0.00 O ATOM 362 CB PRO A 23 -2.576 -8.582 -1.888 1.00 0.00 C ATOM 363 CG PRO A 23 -2.265 -9.953 -2.392 1.00 0.00 C ATOM 364 CD PRO A 23 -0.938 -9.850 -3.141 1.00 0.00 C ATOM 0 HA PRO A 23 -2.650 -7.228 -3.620 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -2.170 -8.430 -0.888 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.652 -8.423 -1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.191 -10.662 -1.567 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -3.055 -10.312 -3.051 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.097 -10.124 -2.504 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.914 -10.515 -4.005 1.00 0.00 H new ATOM 372 N LEU A 24 -0.158 -6.524 -1.658 1.00 0.00 N ATOM 373 CA LEU A 24 0.482 -5.406 -0.973 1.00 0.00 C ATOM 374 C LEU A 24 1.115 -4.466 -1.985 1.00 0.00 C ATOM 375 O LEU A 24 1.061 -3.246 -1.831 1.00 0.00 O ATOM 376 CB LEU A 24 1.545 -5.917 0.002 1.00 0.00 C ATOM 377 CG LEU A 24 1.075 -5.686 1.440 1.00 0.00 C ATOM 378 CD1 LEU A 24 0.857 -4.190 1.671 1.00 0.00 C ATOM 379 CD2 LEU A 24 -0.240 -6.436 1.673 1.00 0.00 C ATOM 0 H LEU A 24 0.393 -7.382 -1.684 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.277 -4.863 -0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.727 -6.979 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.489 -5.401 -0.170 1.00 0.00 H new ATOM 0 HG LEU A 24 1.831 -6.054 2.134 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.522 -4.025 2.695 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.793 -3.656 1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.101 -3.821 0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.576 -6.272 2.697 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.996 -6.068 0.980 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.085 -7.502 1.508 1.00 0.00 H new ATOM 391 N ILE A 25 1.691 -5.039 -3.031 1.00 0.00 N ATOM 392 CA ILE A 25 2.304 -4.236 -4.073 1.00 0.00 C ATOM 393 C ILE A 25 1.316 -3.172 -4.526 1.00 0.00 C ATOM 394 O ILE A 25 1.700 -2.064 -4.901 1.00 0.00 O ATOM 395 CB ILE A 25 2.696 -5.116 -5.260 1.00 0.00 C ATOM 396 CG1 ILE A 25 3.556 -6.282 -4.767 1.00 0.00 C ATOM 397 CG2 ILE A 25 3.493 -4.287 -6.269 1.00 0.00 C ATOM 398 CD1 ILE A 25 4.699 -5.744 -3.905 1.00 0.00 C ATOM 0 H ILE A 25 1.746 -6.047 -3.179 1.00 0.00 H new ATOM 0 HA ILE A 25 3.204 -3.762 -3.680 1.00 0.00 H new ATOM 0 HB ILE A 25 1.796 -5.503 -5.738 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.947 -6.978 -4.190 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.956 -6.837 -5.616 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.773 -4.914 -7.115 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.882 -3.455 -6.620 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.393 -3.900 -5.792 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.312 -6.574 -3.554 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.313 -5.065 -4.497 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.288 -5.209 -3.049 1.00 0.00 H new ATOM 410 N PHE A 26 0.036 -3.528 -4.487 1.00 0.00 N ATOM 411 CA PHE A 26 -1.019 -2.607 -4.896 1.00 0.00 C ATOM 412 C PHE A 26 -1.126 -1.442 -3.916 1.00 0.00 C ATOM 413 O PHE A 26 -1.366 -0.303 -4.318 1.00 0.00 O ATOM 414 CB PHE A 26 -2.356 -3.349 -4.961 1.00 0.00 C ATOM 415 CG PHE A 26 -3.383 -2.479 -5.645 1.00 0.00 C ATOM 416 CD1 PHE A 26 -3.916 -1.371 -4.976 1.00 0.00 C ATOM 417 CD2 PHE A 26 -3.801 -2.779 -6.946 1.00 0.00 C ATOM 418 CE1 PHE A 26 -4.869 -0.564 -5.609 1.00 0.00 C ATOM 419 CE2 PHE A 26 -4.754 -1.972 -7.579 1.00 0.00 C ATOM 420 CZ PHE A 26 -5.289 -0.865 -6.911 1.00 0.00 C ATOM 0 H PHE A 26 -0.295 -4.442 -4.178 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.772 -2.212 -5.881 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.238 -4.286 -5.505 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.692 -3.604 -3.956 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.592 -1.139 -3.972 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -3.388 -3.633 -7.462 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.281 0.291 -5.093 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -5.076 -2.204 -8.583 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.025 -0.243 -7.399 1.00 0.00 H new ATOM 430 N VAL A 27 -0.948 -1.733 -2.631 1.00 0.00 N ATOM 431 CA VAL A 27 -1.029 -0.699 -1.605 1.00 0.00 C ATOM 432 C VAL A 27 0.178 0.232 -1.684 1.00 0.00 C ATOM 433 O VAL A 27 0.071 1.427 -1.404 1.00 0.00 O ATOM 434 CB VAL A 27 -1.089 -1.339 -0.218 1.00 0.00 C ATOM 435 CG1 VAL A 27 -1.036 -0.246 0.852 1.00 0.00 C ATOM 436 CG2 VAL A 27 -2.393 -2.129 -0.075 1.00 0.00 C ATOM 0 H VAL A 27 -0.748 -2.669 -2.277 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.935 -0.118 -1.776 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.241 -2.012 -0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.079 -0.703 1.841 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.108 0.316 0.752 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.884 0.428 0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.435 -2.585 0.914 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.242 -1.457 -0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.432 -2.908 -0.836 1.00 0.00 H new ATOM 446 N PHE A 28 1.324 -0.321 -2.064 1.00 0.00 N ATOM 447 CA PHE A 28 2.544 0.471 -2.175 1.00 0.00 C ATOM 448 C PHE A 28 2.457 1.425 -3.362 1.00 0.00 C ATOM 449 O PHE A 28 2.874 2.580 -3.276 1.00 0.00 O ATOM 450 CB PHE A 28 3.753 -0.451 -2.347 1.00 0.00 C ATOM 451 CG PHE A 28 4.891 0.038 -1.482 1.00 0.00 C ATOM 452 CD1 PHE A 28 5.131 1.411 -1.348 1.00 0.00 C ATOM 453 CD2 PHE A 28 5.707 -0.884 -0.814 1.00 0.00 C ATOM 454 CE1 PHE A 28 6.187 1.862 -0.547 1.00 0.00 C ATOM 455 CE2 PHE A 28 6.762 -0.432 -0.011 1.00 0.00 C ATOM 456 CZ PHE A 28 7.003 0.941 0.122 1.00 0.00 C ATOM 0 H PHE A 28 1.434 -1.307 -2.299 1.00 0.00 H new ATOM 0 HA PHE A 28 2.660 1.054 -1.261 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.487 -1.472 -2.072 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.061 -0.472 -3.392 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.502 2.122 -1.862 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.523 -1.943 -0.918 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.373 2.921 -0.445 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.390 -1.143 0.506 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.817 1.289 0.740 1.00 0.00 H new ATOM 466 N LEU A 29 1.913 0.932 -4.469 1.00 0.00 N ATOM 467 CA LEU A 29 1.775 1.748 -5.670 1.00 0.00 C ATOM 468 C LEU A 29 0.772 2.872 -5.439 1.00 0.00 C ATOM 469 O LEU A 29 0.928 3.974 -5.964 1.00 0.00 O ATOM 470 CB LEU A 29 1.312 0.880 -6.841 1.00 0.00 C ATOM 471 CG LEU A 29 1.948 1.385 -8.136 1.00 0.00 C ATOM 472 CD1 LEU A 29 3.254 0.631 -8.392 1.00 0.00 C ATOM 473 CD2 LEU A 29 0.985 1.147 -9.302 1.00 0.00 C ATOM 0 H LEU A 29 1.563 -0.022 -4.560 1.00 0.00 H new ATOM 0 HA LEU A 29 2.746 2.185 -5.905 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.590 -0.160 -6.669 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.225 0.910 -6.922 1.00 0.00 H new ATOM 0 HG LEU A 29 2.156 2.451 -8.047 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.707 0.991 -9.316 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.940 0.799 -7.562 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.047 -0.435 -8.482 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.437 1.507 -10.226 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.777 0.081 -9.390 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.054 1.684 -9.120 1.00 0.00 H new ATOM 485 N PHE A 30 -0.256 2.585 -4.647 1.00 0.00 N ATOM 486 CA PHE A 30 -1.278 3.582 -4.351 1.00 0.00 C ATOM 487 C PHE A 30 -0.746 4.610 -3.359 1.00 0.00 C ATOM 488 O PHE A 30 -1.043 5.800 -3.463 1.00 0.00 O ATOM 489 CB PHE A 30 -2.518 2.900 -3.769 1.00 0.00 C ATOM 490 CG PHE A 30 -3.577 3.936 -3.481 1.00 0.00 C ATOM 491 CD1 PHE A 30 -4.142 4.671 -4.530 1.00 0.00 C ATOM 492 CD2 PHE A 30 -3.993 4.162 -2.163 1.00 0.00 C ATOM 493 CE1 PHE A 30 -5.124 5.632 -4.260 1.00 0.00 C ATOM 494 CE2 PHE A 30 -4.975 5.123 -1.895 1.00 0.00 C ATOM 495 CZ PHE A 30 -5.541 5.858 -2.943 1.00 0.00 C ATOM 0 H PHE A 30 -0.403 1.679 -4.202 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.546 4.091 -5.277 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.901 2.159 -4.471 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.257 2.368 -2.854 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.821 4.497 -5.546 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.556 3.595 -1.354 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.560 6.199 -5.069 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.296 5.297 -0.879 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.299 6.599 -2.736 1.00 0.00 H new ATOM 505 N SER A 31 0.045 4.142 -2.400 1.00 0.00 N ATOM 506 CA SER A 31 0.618 5.027 -1.395 1.00 0.00 C ATOM 507 C SER A 31 1.639 5.965 -2.026 1.00 0.00 C ATOM 508 O SER A 31 1.749 7.131 -1.647 1.00 0.00 O ATOM 509 CB SER A 31 1.292 4.202 -0.297 1.00 0.00 C ATOM 510 OG SER A 31 2.699 4.211 -0.501 1.00 0.00 O ATOM 0 H SER A 31 0.303 3.160 -2.298 1.00 0.00 H new ATOM 0 HA SER A 31 -0.186 5.622 -0.962 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.052 4.614 0.683 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.917 3.179 -0.313 1.00 0.00 H new ATOM 0 HG SER A 31 3.135 3.685 0.201 1.00 0.00 H new ATOM 516 N VAL A 32 2.382 5.440 -2.988 1.00 0.00 N ATOM 517 CA VAL A 32 3.403 6.224 -3.675 1.00 0.00 C ATOM 518 C VAL A 32 2.767 7.316 -4.531 1.00 0.00 C ATOM 519 O VAL A 32 3.272 8.436 -4.599 1.00 0.00 O ATOM 520 CB VAL A 32 4.250 5.310 -4.560 1.00 0.00 C ATOM 521 CG1 VAL A 32 5.086 6.158 -5.520 1.00 0.00 C ATOM 522 CG2 VAL A 32 5.180 4.471 -3.681 1.00 0.00 C ATOM 0 H VAL A 32 2.299 4.476 -3.312 1.00 0.00 H new ATOM 0 HA VAL A 32 4.035 6.696 -2.923 1.00 0.00 H new ATOM 0 HB VAL A 32 3.596 4.652 -5.133 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.690 5.505 -6.151 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.425 6.757 -6.146 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.740 6.817 -4.948 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.785 3.818 -4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.833 5.130 -3.109 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.586 3.866 -2.997 1.00 0.00 H new ATOM 532 N VAL A 33 1.658 6.983 -5.184 1.00 0.00 N ATOM 533 CA VAL A 33 0.968 7.947 -6.035 1.00 0.00 C ATOM 534 C VAL A 33 0.517 9.156 -5.221 1.00 0.00 C ATOM 535 O VAL A 33 0.858 10.296 -5.540 1.00 0.00 O ATOM 536 CB VAL A 33 -0.249 7.289 -6.689 1.00 0.00 C ATOM 537 CG1 VAL A 33 -1.013 8.330 -7.509 1.00 0.00 C ATOM 538 CG2 VAL A 33 0.217 6.159 -7.609 1.00 0.00 C ATOM 0 H VAL A 33 1.221 6.062 -5.142 1.00 0.00 H new ATOM 0 HA VAL A 33 1.661 8.281 -6.807 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.902 6.884 -5.916 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.880 7.861 -7.975 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.344 9.137 -6.855 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.360 8.735 -8.282 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.649 5.689 -8.076 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.870 6.565 -8.382 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.762 5.417 -7.026 1.00 0.00 H new ATOM 548 N ILE A 34 -0.255 8.899 -4.171 1.00 0.00 N ATOM 549 CA ILE A 34 -0.753 9.971 -3.315 1.00 0.00 C ATOM 550 C ILE A 34 0.378 10.588 -2.503 1.00 0.00 C ATOM 551 O ILE A 34 0.255 11.702 -1.994 1.00 0.00 O ATOM 552 CB ILE A 34 -1.823 9.424 -2.368 1.00 0.00 C ATOM 553 CG1 ILE A 34 -1.163 8.529 -1.314 1.00 0.00 C ATOM 554 CG2 ILE A 34 -2.841 8.606 -3.165 1.00 0.00 C ATOM 555 CD1 ILE A 34 -1.260 9.199 0.058 1.00 0.00 C ATOM 0 H ILE A 34 -0.549 7.963 -3.892 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.185 10.743 -3.951 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.330 10.254 -1.875 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.652 7.555 -1.290 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.118 8.355 -1.572 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.603 8.216 -2.490 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.311 9.242 -3.915 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.335 7.776 -3.658 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.790 8.562 0.808 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.751 10.162 0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.308 9.351 0.316 1.00 0.00 H new ATOM 567 N GLY A 35 1.469 9.851 -2.379 1.00 0.00 N ATOM 568 CA GLY A 35 2.616 10.325 -1.613 1.00 0.00 C ATOM 569 C GLY A 35 3.396 11.392 -2.360 1.00 0.00 C ATOM 570 O GLY A 35 3.578 12.505 -1.865 1.00 0.00 O ATOM 0 H GLY A 35 1.587 8.927 -2.795 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.274 10.727 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.274 9.486 -1.388 1.00 0.00 H new ATOM 574 N SER A 36 3.848 11.052 -3.558 1.00 0.00 N ATOM 575 CA SER A 36 4.599 11.997 -4.365 1.00 0.00 C ATOM 576 C SER A 36 3.681 13.127 -4.780 1.00 0.00 C ATOM 577 O SER A 36 4.120 14.249 -5.036 1.00 0.00 O ATOM 578 CB SER A 36 5.170 11.307 -5.603 1.00 0.00 C ATOM 579 OG SER A 36 4.116 10.664 -6.309 1.00 0.00 O ATOM 0 H SER A 36 3.709 10.138 -3.988 1.00 0.00 H new ATOM 0 HA SER A 36 5.430 12.391 -3.780 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.662 12.037 -6.246 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.926 10.578 -5.311 1.00 0.00 H new ATOM 0 HG SER A 36 3.886 9.824 -5.859 1.00 0.00 H new ATOM 585 N ILE A 37 2.395 12.813 -4.832 1.00 0.00 N ATOM 586 CA ILE A 37 1.394 13.805 -5.206 1.00 0.00 C ATOM 587 C ILE A 37 1.162 14.776 -4.056 1.00 0.00 C ATOM 588 O ILE A 37 0.989 15.977 -4.263 1.00 0.00 O ATOM 589 CB ILE A 37 0.083 13.113 -5.579 1.00 0.00 C ATOM 590 CG1 ILE A 37 0.120 12.712 -7.055 1.00 0.00 C ATOM 591 CG2 ILE A 37 -1.090 14.067 -5.342 1.00 0.00 C ATOM 592 CD1 ILE A 37 -1.057 11.785 -7.364 1.00 0.00 C ATOM 0 H ILE A 37 2.021 11.888 -4.622 1.00 0.00 H new ATOM 0 HA ILE A 37 1.758 14.362 -6.069 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.043 12.224 -4.961 1.00 0.00 H new ATOM 0 HG12 ILE A 37 0.072 13.600 -7.685 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.061 12.210 -7.283 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.023 13.570 -5.609 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.119 14.353 -4.291 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.964 14.958 -5.957 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.029 11.500 -8.416 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.989 10.891 -6.744 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.993 12.302 -7.153 1.00 0.00 H new ATOM 604 N TYR A 38 1.156 14.238 -2.840 1.00 0.00 N ATOM 605 CA TYR A 38 0.941 15.055 -1.649 1.00 0.00 C ATOM 606 C TYR A 38 1.819 16.303 -1.678 1.00 0.00 C ATOM 607 O TYR A 38 1.424 17.362 -1.191 1.00 0.00 O ATOM 608 CB TYR A 38 1.258 14.238 -0.395 1.00 0.00 C ATOM 609 CG TYR A 38 0.350 14.670 0.731 1.00 0.00 C ATOM 610 CD1 TYR A 38 -1.010 14.343 0.699 1.00 0.00 C ATOM 611 CD2 TYR A 38 0.870 15.397 1.809 1.00 0.00 C ATOM 612 CE1 TYR A 38 -1.851 14.743 1.744 1.00 0.00 C ATOM 613 CE2 TYR A 38 0.029 15.798 2.854 1.00 0.00 C ATOM 614 CZ TYR A 38 -1.332 15.471 2.822 1.00 0.00 C ATOM 615 OH TYR A 38 -2.161 15.867 3.851 1.00 0.00 O ATOM 0 H TYR A 38 1.297 13.245 -2.653 1.00 0.00 H new ATOM 0 HA TYR A 38 -0.104 15.365 -1.632 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.124 13.175 -0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.301 14.379 -0.110 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.411 13.782 -0.132 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.920 15.648 1.834 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.901 14.490 1.719 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.430 16.360 3.685 1.00 0.00 H new ATOM 0 HH TYR A 38 -1.641 16.361 4.518 1.00 0.00 H new ATOM 625 N LEU A 39 3.013 16.170 -2.246 1.00 0.00 N ATOM 626 CA LEU A 39 3.941 17.294 -2.326 1.00 0.00 C ATOM 627 C LEU A 39 3.260 18.521 -2.924 1.00 0.00 C ATOM 628 O LEU A 39 3.640 19.655 -2.633 1.00 0.00 O ATOM 629 CB LEU A 39 5.148 16.911 -3.184 1.00 0.00 C ATOM 630 CG LEU A 39 5.844 15.695 -2.571 1.00 0.00 C ATOM 631 CD1 LEU A 39 7.001 15.260 -3.472 1.00 0.00 C ATOM 632 CD2 LEU A 39 6.385 16.062 -1.188 1.00 0.00 C ATOM 0 H LEU A 39 3.360 15.302 -2.655 1.00 0.00 H new ATOM 0 HA LEU A 39 4.271 17.537 -1.316 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.828 16.686 -4.201 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.843 17.748 -3.247 1.00 0.00 H new ATOM 0 HG LEU A 39 5.130 14.877 -2.477 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.497 14.393 -3.035 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.616 14.999 -4.458 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.716 16.077 -3.566 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.881 15.196 -0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.099 16.880 -1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.561 16.371 -0.545 1.00 0.00 H new