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 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 94:sc= 1.29 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= -0.415 (180deg=-0.886) 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 18.787 -35.494 -9.765 1.00 0.00 N ATOM 19 CA THR A 2 17.478 -35.545 -10.404 1.00 0.00 C ATOM 20 C THR A 2 16.377 -35.705 -9.360 1.00 0.00 C ATOM 21 O THR A 2 15.264 -35.212 -9.537 1.00 0.00 O ATOM 22 CB THR A 2 17.424 -36.715 -11.389 1.00 0.00 C ATOM 23 OG1 THR A 2 18.113 -36.361 -12.581 1.00 0.00 O ATOM 24 CG2 THR A 2 15.967 -37.042 -11.718 1.00 0.00 C ATOM 0 HA THR A 2 17.320 -34.610 -10.941 1.00 0.00 H new ATOM 0 HB THR A 2 17.897 -37.589 -10.941 1.00 0.00 H new ATOM 0 HG1 THR A 2 18.081 -37.110 -13.212 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.931 -37.875 -12.420 1.00 0.00 H new ATOM 0 HG22 THR A 2 15.440 -37.314 -10.804 1.00 0.00 H new ATOM 0 HG23 THR A 2 15.491 -36.170 -12.166 1.00 0.00 H new ATOM 32 N TYR A 3 16.697 -36.398 -8.272 1.00 0.00 N ATOM 33 CA TYR A 3 15.727 -36.617 -7.206 1.00 0.00 C ATOM 34 C TYR A 3 15.216 -35.287 -6.661 1.00 0.00 C ATOM 35 O TYR A 3 14.011 -35.091 -6.504 1.00 0.00 O ATOM 36 CB TYR A 3 16.367 -37.419 -6.072 1.00 0.00 C ATOM 37 CG TYR A 3 16.995 -38.671 -6.634 1.00 0.00 C ATOM 38 CD1 TYR A 3 18.319 -38.648 -7.089 1.00 0.00 C ATOM 39 CD2 TYR A 3 16.252 -39.856 -6.702 1.00 0.00 C ATOM 40 CE1 TYR A 3 18.901 -39.809 -7.610 1.00 0.00 C ATOM 41 CE2 TYR A 3 16.835 -41.017 -7.223 1.00 0.00 C ATOM 42 CZ TYR A 3 18.158 -40.994 -7.678 1.00 0.00 C ATOM 43 OH TYR A 3 18.731 -42.140 -8.192 1.00 0.00 O ATOM 0 H TYR A 3 17.613 -36.815 -8.106 1.00 0.00 H new ATOM 0 HA TYR A 3 14.887 -37.175 -7.618 1.00 0.00 H new ATOM 0 HB2 TYR A 3 17.121 -36.816 -5.567 1.00 0.00 H new ATOM 0 HB3 TYR A 3 15.615 -37.679 -5.327 1.00 0.00 H new ATOM 0 HD1 TYR A 3 18.891 -37.734 -7.038 1.00 0.00 H new ATOM 0 HD2 TYR A 3 15.230 -39.874 -6.353 1.00 0.00 H new ATOM 0 HE1 TYR A 3 19.923 -39.791 -7.959 1.00 0.00 H new ATOM 0 HE2 TYR A 3 16.263 -41.932 -7.274 1.00 0.00 H new ATOM 0 HH TYR A 3 18.079 -42.872 -8.166 1.00 0.00 H new ATOM 53 N PHE A 4 16.141 -34.376 -6.375 1.00 0.00 N ATOM 54 CA PHE A 4 15.772 -33.069 -5.846 1.00 0.00 C ATOM 55 C PHE A 4 14.869 -32.326 -6.826 1.00 0.00 C ATOM 56 O PHE A 4 14.120 -31.429 -6.436 1.00 0.00 O ATOM 57 CB PHE A 4 17.029 -32.239 -5.579 1.00 0.00 C ATOM 58 CG PHE A 4 16.631 -30.856 -5.123 1.00 0.00 C ATOM 59 CD1 PHE A 4 16.227 -29.897 -6.060 1.00 0.00 C ATOM 60 CD2 PHE A 4 16.666 -30.532 -3.761 1.00 0.00 C ATOM 61 CE1 PHE A 4 15.858 -28.616 -5.636 1.00 0.00 C ATOM 62 CE2 PHE A 4 16.297 -29.250 -3.337 1.00 0.00 C ATOM 63 CZ PHE A 4 15.893 -28.292 -4.274 1.00 0.00 C ATOM 0 H PHE A 4 17.143 -34.517 -6.500 1.00 0.00 H new ATOM 0 HA PHE A 4 15.229 -33.218 -4.913 1.00 0.00 H new ATOM 0 HB2 PHE A 4 17.642 -32.722 -4.818 1.00 0.00 H new ATOM 0 HB3 PHE A 4 17.635 -32.175 -6.483 1.00 0.00 H new ATOM 0 HD1 PHE A 4 16.200 -30.146 -7.110 1.00 0.00 H new ATOM 0 HD2 PHE A 4 16.978 -31.271 -3.038 1.00 0.00 H new ATOM 0 HE1 PHE A 4 15.546 -27.877 -6.359 1.00 0.00 H new ATOM 0 HE2 PHE A 4 16.324 -29.000 -2.287 1.00 0.00 H new ATOM 0 HZ PHE A 4 15.608 -27.303 -3.947 1.00 0.00 H new ATOM 73 N TYR A 5 14.943 -32.703 -8.097 1.00 0.00 N ATOM 74 CA TYR A 5 14.126 -32.063 -9.121 1.00 0.00 C ATOM 75 C TYR A 5 12.689 -32.569 -9.050 1.00 0.00 C ATOM 76 O TYR A 5 11.762 -31.799 -8.799 1.00 0.00 O ATOM 77 CB TYR A 5 14.704 -32.352 -10.508 1.00 0.00 C ATOM 78 CG TYR A 5 14.144 -31.362 -11.501 1.00 0.00 C ATOM 79 CD1 TYR A 5 14.422 -29.996 -11.361 1.00 0.00 C ATOM 80 CD2 TYR A 5 13.347 -31.808 -12.561 1.00 0.00 C ATOM 81 CE1 TYR A 5 13.903 -29.078 -12.282 1.00 0.00 C ATOM 82 CE2 TYR A 5 12.828 -30.890 -13.482 1.00 0.00 C ATOM 83 CZ TYR A 5 13.106 -29.525 -13.342 1.00 0.00 C ATOM 84 OH TYR A 5 12.594 -28.621 -14.251 1.00 0.00 O ATOM 0 H TYR A 5 15.555 -33.443 -8.441 1.00 0.00 H new ATOM 0 HA TYR A 5 14.131 -30.987 -8.944 1.00 0.00 H new ATOM 0 HB2 TYR A 5 15.791 -32.283 -10.483 1.00 0.00 H new ATOM 0 HB3 TYR A 5 14.456 -33.369 -10.813 1.00 0.00 H new ATOM 0 HD1 TYR A 5 15.037 -29.651 -10.543 1.00 0.00 H new ATOM 0 HD2 TYR A 5 13.132 -32.861 -12.669 1.00 0.00 H new ATOM 0 HE1 TYR A 5 14.118 -28.025 -12.174 1.00 0.00 H new ATOM 0 HE2 TYR A 5 12.213 -31.235 -14.300 1.00 0.00 H new ATOM 0 HH TYR A 5 12.064 -29.098 -14.923 1.00 0.00 H new ATOM 94 N VAL A 6 12.512 -33.867 -9.271 1.00 0.00 N ATOM 95 CA VAL A 6 11.183 -34.465 -9.228 1.00 0.00 C ATOM 96 C VAL A 6 10.540 -34.241 -7.864 1.00 0.00 C ATOM 97 O VAL A 6 9.321 -34.337 -7.718 1.00 0.00 O ATOM 98 CB VAL A 6 11.276 -35.966 -9.513 1.00 0.00 C ATOM 99 CG1 VAL A 6 12.394 -36.579 -8.667 1.00 0.00 C ATOM 100 CG2 VAL A 6 9.945 -36.635 -9.158 1.00 0.00 C ATOM 0 H VAL A 6 13.266 -34.521 -9.480 1.00 0.00 H new ATOM 0 HA VAL A 6 10.565 -33.990 -9.990 1.00 0.00 H new ATOM 0 HB VAL A 6 11.493 -36.122 -10.570 1.00 0.00 H new ATOM 0 HG11 VAL A 6 12.460 -37.648 -8.870 1.00 0.00 H new ATOM 0 HG12 VAL A 6 13.342 -36.103 -8.917 1.00 0.00 H new ATOM 0 HG13 VAL A 6 12.178 -36.423 -7.610 1.00 0.00 H new ATOM 0 HG21 VAL A 6 10.010 -37.704 -9.360 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.729 -36.478 -8.101 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.147 -36.199 -9.759 1.00 0.00 H new ATOM 110 N THR A 7 11.366 -33.942 -6.868 1.00 0.00 N ATOM 111 CA THR A 7 10.867 -33.705 -5.518 1.00 0.00 C ATOM 112 C THR A 7 10.442 -32.250 -5.350 1.00 0.00 C ATOM 113 O THR A 7 9.721 -31.908 -4.412 1.00 0.00 O ATOM 114 CB THR A 7 11.952 -34.045 -4.494 1.00 0.00 C ATOM 115 OG1 THR A 7 12.321 -35.409 -4.632 1.00 0.00 O ATOM 116 CG2 THR A 7 11.420 -33.799 -3.083 1.00 0.00 C ATOM 0 H THR A 7 12.378 -33.858 -6.968 1.00 0.00 H new ATOM 0 HA THR A 7 10.000 -34.344 -5.354 1.00 0.00 H new ATOM 0 HB THR A 7 12.824 -33.414 -4.666 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.101 -35.479 -5.221 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.194 -34.042 -2.355 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.139 -32.751 -2.978 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.547 -34.428 -2.908 1.00 0.00 H new ATOM 124 N ASP A 8 10.892 -31.398 -6.265 1.00 0.00 N ATOM 125 CA ASP A 8 10.551 -29.981 -6.207 1.00 0.00 C ATOM 126 C ASP A 8 9.040 -29.795 -6.169 1.00 0.00 C ATOM 127 O ASP A 8 8.538 -28.760 -5.732 1.00 0.00 O ATOM 128 CB ASP A 8 11.132 -29.249 -7.419 1.00 0.00 C ATOM 129 CG ASP A 8 10.175 -29.355 -8.601 1.00 0.00 C ATOM 130 OD1 ASP A 8 9.096 -28.793 -8.518 1.00 0.00 O ATOM 131 OD2 ASP A 8 10.536 -29.996 -9.574 1.00 0.00 O ATOM 0 H ASP A 8 11.489 -31.661 -7.049 1.00 0.00 H new ATOM 0 HA ASP A 8 10.979 -29.562 -5.296 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.304 -28.201 -7.173 1.00 0.00 H new ATOM 0 HB3 ASP A 8 12.099 -29.677 -7.684 1.00 0.00 H new ATOM 136 N TYR A 9 8.329 -30.810 -6.630 1.00 0.00 N ATOM 137 CA TYR A 9 6.871 -30.767 -6.652 1.00 0.00 C ATOM 138 C TYR A 9 6.313 -30.753 -5.232 1.00 0.00 C ATOM 139 O TYR A 9 5.142 -30.436 -5.019 1.00 0.00 O ATOM 140 CB TYR A 9 6.324 -31.981 -7.405 1.00 0.00 C ATOM 141 CG TYR A 9 4.823 -32.033 -7.255 1.00 0.00 C ATOM 142 CD1 TYR A 9 4.009 -31.244 -8.077 1.00 0.00 C ATOM 143 CD2 TYR A 9 4.244 -32.871 -6.294 1.00 0.00 C ATOM 144 CE1 TYR A 9 2.617 -31.292 -7.938 1.00 0.00 C ATOM 145 CE2 TYR A 9 2.852 -32.921 -6.155 1.00 0.00 C ATOM 146 CZ TYR A 9 2.038 -32.131 -6.977 1.00 0.00 C ATOM 147 OH TYR A 9 0.666 -32.180 -6.840 1.00 0.00 O ATOM 0 H TYR A 9 8.733 -31.673 -6.994 1.00 0.00 H new ATOM 0 HA TYR A 9 6.561 -29.854 -7.161 1.00 0.00 H new ATOM 0 HB2 TYR A 9 6.593 -31.919 -8.460 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.771 -32.896 -7.015 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.455 -30.598 -8.819 1.00 0.00 H new ATOM 0 HD2 TYR A 9 4.872 -33.479 -5.660 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.990 -30.682 -8.571 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.406 -33.568 -5.414 1.00 0.00 H new ATOM 0 HH TYR A 9 0.431 -32.813 -6.129 1.00 0.00 H new ATOM 157 N LEU A 10 7.156 -31.100 -4.265 1.00 0.00 N ATOM 158 CA LEU A 10 6.733 -31.124 -2.868 1.00 0.00 C ATOM 159 C LEU A 10 6.882 -29.742 -2.240 1.00 0.00 C ATOM 160 O LEU A 10 7.078 -29.617 -1.031 1.00 0.00 O ATOM 161 CB LEU A 10 7.570 -32.141 -2.087 1.00 0.00 C ATOM 162 CG LEU A 10 6.672 -33.277 -1.595 1.00 0.00 C ATOM 163 CD1 LEU A 10 6.275 -34.163 -2.778 1.00 0.00 C ATOM 164 CD2 LEU A 10 7.431 -34.116 -0.563 1.00 0.00 C ATOM 0 H LEU A 10 8.128 -31.367 -4.420 1.00 0.00 H new ATOM 0 HA LEU A 10 5.683 -31.414 -2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.362 -32.539 -2.722 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.054 -31.654 -1.240 1.00 0.00 H new ATOM 0 HG LEU A 10 5.776 -32.859 -1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.635 -34.973 -2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.736 -33.567 -3.514 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.171 -34.581 -3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.792 -34.926 -0.212 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.327 -34.534 -1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.715 -33.486 0.280 1.00 0.00 H new ATOM 272 N LYS A 18 2.985 -14.527 -5.367 1.00 0.00 N ATOM 273 CA LYS A 18 2.554 -13.345 -6.101 1.00 0.00 C ATOM 274 C LYS A 18 1.171 -12.947 -5.633 1.00 0.00 C ATOM 275 O LYS A 18 0.804 -11.772 -5.638 1.00 0.00 O ATOM 276 CB LYS A 18 2.529 -13.638 -7.604 1.00 0.00 C ATOM 277 CG LYS A 18 3.727 -12.969 -8.281 1.00 0.00 C ATOM 278 CD LYS A 18 3.356 -11.539 -8.677 1.00 0.00 C ATOM 279 CE LYS A 18 4.543 -10.610 -8.415 1.00 0.00 C ATOM 280 NZ LYS A 18 4.812 -10.548 -6.951 1.00 0.00 N ATOM 0 HA LYS A 18 3.253 -12.530 -5.916 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.557 -14.714 -7.775 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.600 -13.270 -8.040 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.582 -12.960 -7.605 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.024 -13.537 -9.163 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.079 -11.503 -9.730 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.488 -11.207 -8.107 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.425 -10.972 -8.943 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.329 -9.612 -8.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.259 -9.638 -6.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.917 -10.637 -6.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.448 -11.325 -6.682 1.00 0.00 H new ATOM 294 N ILE A 19 0.420 -13.948 -5.205 1.00 0.00 N ATOM 295 CA ILE A 19 -0.920 -13.722 -4.698 1.00 0.00 C ATOM 296 C ILE A 19 -0.825 -13.319 -3.237 1.00 0.00 C ATOM 297 O ILE A 19 -1.770 -12.782 -2.659 1.00 0.00 O ATOM 298 CB ILE A 19 -1.756 -14.995 -4.834 1.00 0.00 C ATOM 299 CG1 ILE A 19 -1.979 -15.299 -6.317 1.00 0.00 C ATOM 300 CG2 ILE A 19 -3.108 -14.799 -4.147 1.00 0.00 C ATOM 301 CD1 ILE A 19 -2.242 -16.796 -6.498 1.00 0.00 C ATOM 0 H ILE A 19 0.717 -14.924 -5.199 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.402 -12.930 -5.272 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.229 -15.826 -4.364 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.824 -14.722 -6.694 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.105 -15.000 -6.896 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.701 -15.708 -4.246 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.951 -14.581 -3.091 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.637 -13.968 -4.614 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.401 -17.012 -7.554 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.384 -17.363 -6.137 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.129 -17.081 -5.932 1.00 0.00 H new ATOM 313 N ILE A 20 0.338 -13.589 -2.649 1.00 0.00 N ATOM 314 CA ILE A 20 0.572 -13.255 -1.244 1.00 0.00 C ATOM 315 C ILE A 20 1.161 -11.853 -1.103 1.00 0.00 C ATOM 316 O ILE A 20 0.749 -11.082 -0.237 1.00 0.00 O ATOM 317 CB ILE A 20 1.530 -14.266 -0.615 1.00 0.00 C ATOM 318 CG1 ILE A 20 0.753 -15.532 -0.232 1.00 0.00 C ATOM 319 CG2 ILE A 20 2.170 -13.655 0.634 1.00 0.00 C ATOM 320 CD1 ILE A 20 0.236 -15.411 1.203 1.00 0.00 C ATOM 0 H ILE A 20 1.127 -14.034 -3.117 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.389 -13.287 -0.730 1.00 0.00 H new ATOM 0 HB ILE A 20 2.312 -14.523 -1.330 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.082 -15.678 -0.917 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.397 -16.406 -0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.853 -14.376 1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.721 -12.756 0.358 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.392 -13.397 1.352 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.315 -16.313 1.469 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.078 -15.286 1.884 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.424 -14.547 1.280 1.00 0.00 H new ATOM 332 N ILE A 21 2.135 -11.532 -1.951 1.00 0.00 N ATOM 333 CA ILE A 21 2.780 -10.223 -1.898 1.00 0.00 C ATOM 334 C ILE A 21 2.075 -9.225 -2.814 1.00 0.00 C ATOM 335 O ILE A 21 2.091 -8.020 -2.561 1.00 0.00 O ATOM 336 CB ILE A 21 4.248 -10.353 -2.312 1.00 0.00 C ATOM 337 CG1 ILE A 21 5.025 -9.118 -1.847 1.00 0.00 C ATOM 338 CG2 ILE A 21 4.343 -10.468 -3.833 1.00 0.00 C ATOM 339 CD1 ILE A 21 6.513 -9.460 -1.745 1.00 0.00 C ATOM 0 H ILE A 21 2.492 -12.154 -2.676 1.00 0.00 H new ATOM 0 HA ILE A 21 2.717 -9.853 -0.875 1.00 0.00 H new ATOM 0 HB ILE A 21 4.674 -11.245 -1.852 1.00 0.00 H new ATOM 0 HG12 ILE A 21 4.877 -8.297 -2.548 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.651 -8.783 -0.880 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.389 -10.560 -4.126 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.793 -11.348 -4.166 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.915 -9.577 -4.293 1.00 0.00 H new ATOM 0 HD11 ILE A 21 7.066 -8.581 -1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.652 -10.268 -1.027 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.882 -9.775 -2.721 1.00 0.00 H new ATOM 351 N GLY A 22 1.463 -9.730 -3.879 1.00 0.00 N ATOM 352 CA GLY A 22 0.761 -8.871 -4.828 1.00 0.00 C ATOM 353 C GLY A 22 -0.230 -7.952 -4.119 1.00 0.00 C ATOM 354 O GLY A 22 -0.276 -6.748 -4.381 1.00 0.00 O ATOM 0 H GLY A 22 1.438 -10.724 -4.107 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.483 -8.272 -5.382 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.232 -9.486 -5.556 1.00 0.00 H new ATOM 358 N PRO A 23 -1.019 -8.498 -3.235 1.00 0.00 N ATOM 359 CA PRO A 23 -2.039 -7.720 -2.472 1.00 0.00 C ATOM 360 C PRO A 23 -1.435 -6.504 -1.775 1.00 0.00 C ATOM 361 O PRO A 23 -2.006 -5.415 -1.805 1.00 0.00 O ATOM 362 CB PRO A 23 -2.578 -8.721 -1.447 1.00 0.00 C ATOM 363 CG PRO A 23 -2.279 -10.072 -2.006 1.00 0.00 C ATOM 364 CD PRO A 23 -1.026 -9.921 -2.869 1.00 0.00 C ATOM 0 HA PRO A 23 -2.812 -7.317 -3.126 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -2.100 -8.584 -0.477 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.649 -8.588 -1.296 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.114 -10.794 -1.206 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -3.116 -10.440 -2.600 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.126 -10.197 -2.319 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.069 -10.560 -3.751 1.00 0.00 H new ATOM 372 N LEU A 24 -0.277 -6.695 -1.151 1.00 0.00 N ATOM 373 CA LEU A 24 0.385 -5.597 -0.458 1.00 0.00 C ATOM 374 C LEU A 24 1.066 -4.678 -1.458 1.00 0.00 C ATOM 375 O LEU A 24 1.105 -3.462 -1.275 1.00 0.00 O ATOM 376 CB LEU A 24 1.415 -6.140 0.534 1.00 0.00 C ATOM 377 CG LEU A 24 2.008 -4.983 1.339 1.00 0.00 C ATOM 378 CD1 LEU A 24 1.076 -4.640 2.501 1.00 0.00 C ATOM 379 CD2 LEU A 24 3.377 -5.392 1.886 1.00 0.00 C ATOM 0 H LEU A 24 0.216 -7.587 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.368 -5.029 0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.946 -6.860 1.204 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.205 -6.669 0.001 1.00 0.00 H new ATOM 0 HG LEU A 24 2.120 -4.111 0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.498 -3.815 3.075 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.101 -4.349 2.111 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.963 -5.511 3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.801 -4.568 2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.266 -6.264 2.531 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.042 -5.636 1.057 1.00 0.00 H new ATOM 391 N ILE A 25 1.585 -5.265 -2.526 1.00 0.00 N ATOM 392 CA ILE A 25 2.240 -4.486 -3.562 1.00 0.00 C ATOM 393 C ILE A 25 1.331 -3.343 -3.989 1.00 0.00 C ATOM 394 O ILE A 25 1.796 -2.263 -4.355 1.00 0.00 O ATOM 395 CB ILE A 25 2.554 -5.374 -4.767 1.00 0.00 C ATOM 396 CG1 ILE A 25 3.661 -6.365 -4.395 1.00 0.00 C ATOM 397 CG2 ILE A 25 3.011 -4.503 -5.940 1.00 0.00 C ATOM 398 CD1 ILE A 25 5.030 -5.758 -4.711 1.00 0.00 C ATOM 0 H ILE A 25 1.565 -6.271 -2.696 1.00 0.00 H new ATOM 0 HA ILE A 25 3.173 -4.081 -3.169 1.00 0.00 H new ATOM 0 HB ILE A 25 1.659 -5.925 -5.057 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.599 -6.612 -3.335 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.529 -7.295 -4.948 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.235 -5.137 -6.798 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.219 -3.802 -6.203 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.906 -3.949 -5.655 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.813 -6.468 -4.444 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.091 -5.533 -5.776 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.162 -4.840 -4.138 1.00 0.00 H new ATOM 410 N PHE A 26 0.026 -3.599 -3.948 1.00 0.00 N ATOM 411 CA PHE A 26 -0.955 -2.593 -4.341 1.00 0.00 C ATOM 412 C PHE A 26 -0.978 -1.432 -3.350 1.00 0.00 C ATOM 413 O PHE A 26 -0.915 -0.268 -3.746 1.00 0.00 O ATOM 414 CB PHE A 26 -2.346 -3.226 -4.419 1.00 0.00 C ATOM 415 CG PHE A 26 -3.068 -2.704 -5.637 1.00 0.00 C ATOM 416 CD1 PHE A 26 -3.692 -1.452 -5.598 1.00 0.00 C ATOM 417 CD2 PHE A 26 -3.113 -3.472 -6.808 1.00 0.00 C ATOM 418 CE1 PHE A 26 -4.361 -0.967 -6.728 1.00 0.00 C ATOM 419 CE2 PHE A 26 -3.780 -2.987 -7.938 1.00 0.00 C ATOM 420 CZ PHE A 26 -4.405 -1.735 -7.899 1.00 0.00 C ATOM 0 H PHE A 26 -0.374 -4.488 -3.649 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.671 -2.206 -5.320 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.261 -4.311 -4.471 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.914 -2.993 -3.518 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.657 -0.860 -4.696 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.633 -4.439 -6.838 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.843 -0.001 -6.697 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.813 -3.579 -8.841 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.921 -1.361 -8.771 1.00 0.00 H new ATOM 430 N VAL A 27 -1.077 -1.754 -2.065 1.00 0.00 N ATOM 431 CA VAL A 27 -1.114 -0.722 -1.033 1.00 0.00 C ATOM 432 C VAL A 27 0.139 0.145 -1.096 1.00 0.00 C ATOM 433 O VAL A 27 0.082 1.353 -0.867 1.00 0.00 O ATOM 434 CB VAL A 27 -1.225 -1.366 0.350 1.00 0.00 C ATOM 435 CG1 VAL A 27 -1.699 -0.324 1.364 1.00 0.00 C ATOM 436 CG2 VAL A 27 -2.234 -2.517 0.296 1.00 0.00 C ATOM 0 H VAL A 27 -1.133 -2.710 -1.715 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.986 -0.092 -1.209 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.249 -1.748 0.651 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.778 -0.784 2.349 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.983 0.497 1.403 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.674 0.059 1.063 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.314 -2.977 1.281 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.208 -2.133 -0.006 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.898 -3.262 -0.426 1.00 0.00 H new ATOM 446 N PHE A 28 1.270 -0.478 -1.410 1.00 0.00 N ATOM 447 CA PHE A 28 2.530 0.249 -1.504 1.00 0.00 C ATOM 448 C PHE A 28 2.538 1.145 -2.737 1.00 0.00 C ATOM 449 O PHE A 28 3.113 2.233 -2.722 1.00 0.00 O ATOM 450 CB PHE A 28 3.699 -0.735 -1.576 1.00 0.00 C ATOM 451 CG PHE A 28 4.934 -0.092 -0.994 1.00 0.00 C ATOM 452 CD1 PHE A 28 5.117 -0.058 0.393 1.00 0.00 C ATOM 453 CD2 PHE A 28 5.897 0.469 -1.842 1.00 0.00 C ATOM 454 CE1 PHE A 28 6.262 0.537 0.934 1.00 0.00 C ATOM 455 CE2 PHE A 28 7.042 1.065 -1.301 1.00 0.00 C ATOM 456 CZ PHE A 28 7.225 1.100 0.087 1.00 0.00 C ATOM 0 H PHE A 28 1.340 -1.477 -1.602 1.00 0.00 H new ATOM 0 HA PHE A 28 2.637 0.871 -0.615 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.457 -1.645 -1.027 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.880 -1.026 -2.611 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.374 -0.491 1.046 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.756 0.442 -2.912 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.403 0.562 2.004 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.785 1.498 -1.954 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.108 1.561 0.504 1.00 0.00 H new ATOM 466 N LEU A 29 1.890 0.682 -3.800 1.00 0.00 N ATOM 467 CA LEU A 29 1.823 1.453 -5.036 1.00 0.00 C ATOM 468 C LEU A 29 0.898 2.651 -4.855 1.00 0.00 C ATOM 469 O LEU A 29 1.105 3.706 -5.456 1.00 0.00 O ATOM 470 CB LEU A 29 1.310 0.571 -6.177 1.00 0.00 C ATOM 471 CG LEU A 29 1.327 1.365 -7.484 1.00 0.00 C ATOM 472 CD1 LEU A 29 2.477 0.874 -8.364 1.00 0.00 C ATOM 473 CD2 LEU A 29 0.001 1.163 -8.220 1.00 0.00 C ATOM 0 H LEU A 29 1.407 -0.216 -3.832 1.00 0.00 H new ATOM 0 HA LEU A 29 2.823 1.809 -5.283 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.933 -0.318 -6.271 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.298 0.230 -5.960 1.00 0.00 H new ATOM 0 HG LEU A 29 1.464 2.424 -7.264 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.489 1.440 -9.296 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.422 1.016 -7.840 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.340 -0.185 -8.584 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.012 1.729 -9.152 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.135 0.104 -8.440 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.820 1.512 -7.593 1.00 0.00 H new ATOM 485 N PHE A 30 -0.119 2.480 -4.017 1.00 0.00 N ATOM 486 CA PHE A 30 -1.071 3.552 -3.753 1.00 0.00 C ATOM 487 C PHE A 30 -0.426 4.631 -2.890 1.00 0.00 C ATOM 488 O PHE A 30 -0.644 5.824 -3.100 1.00 0.00 O ATOM 489 CB PHE A 30 -2.300 2.990 -3.035 1.00 0.00 C ATOM 490 CG PHE A 30 -3.553 3.584 -3.629 1.00 0.00 C ATOM 491 CD1 PHE A 30 -3.764 4.967 -3.583 1.00 0.00 C ATOM 492 CD2 PHE A 30 -4.507 2.750 -4.226 1.00 0.00 C ATOM 493 CE1 PHE A 30 -4.928 5.517 -4.132 1.00 0.00 C ATOM 494 CE2 PHE A 30 -5.671 3.301 -4.776 1.00 0.00 C ATOM 495 CZ PHE A 30 -5.882 4.685 -4.729 1.00 0.00 C ATOM 0 H PHE A 30 -0.305 1.614 -3.511 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.375 3.991 -4.703 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.322 1.904 -3.127 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.247 3.218 -1.971 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.028 5.610 -3.124 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.345 1.683 -4.262 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.090 6.584 -4.095 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.407 2.658 -5.237 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.780 5.110 -5.153 1.00 0.00 H new ATOM 505 N SER A 31 0.369 4.199 -1.915 1.00 0.00 N ATOM 506 CA SER A 31 1.044 5.132 -1.018 1.00 0.00 C ATOM 507 C SER A 31 2.110 5.926 -1.763 1.00 0.00 C ATOM 508 O SER A 31 2.285 7.123 -1.533 1.00 0.00 O ATOM 509 CB SER A 31 1.688 4.368 0.137 1.00 0.00 C ATOM 510 OG SER A 31 2.124 5.292 1.126 1.00 0.00 O ATOM 0 H SER A 31 0.561 3.215 -1.727 1.00 0.00 H new ATOM 0 HA SER A 31 0.302 5.828 -0.627 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.973 3.667 0.568 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.532 3.781 -0.226 1.00 0.00 H new ATOM 0 HG SER A 31 2.537 4.805 1.870 1.00 0.00 H new ATOM 516 N VAL A 32 2.819 5.249 -2.652 1.00 0.00 N ATOM 517 CA VAL A 32 3.875 5.889 -3.429 1.00 0.00 C ATOM 518 C VAL A 32 3.292 6.937 -4.373 1.00 0.00 C ATOM 519 O VAL A 32 3.804 8.052 -4.468 1.00 0.00 O ATOM 520 CB VAL A 32 4.639 4.839 -4.239 1.00 0.00 C ATOM 521 CG1 VAL A 32 5.621 5.534 -5.184 1.00 0.00 C ATOM 522 CG2 VAL A 32 5.411 3.922 -3.284 1.00 0.00 C ATOM 0 H VAL A 32 2.685 4.258 -2.855 1.00 0.00 H new ATOM 0 HA VAL A 32 4.558 6.382 -2.737 1.00 0.00 H new ATOM 0 HB VAL A 32 3.934 4.247 -4.822 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.164 4.785 -5.760 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.072 6.186 -5.863 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.327 6.127 -4.603 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.956 3.173 -3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.116 4.515 -2.700 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.711 3.425 -2.612 1.00 0.00 H new ATOM 532 N VAL A 33 2.222 6.571 -5.069 1.00 0.00 N ATOM 533 CA VAL A 33 1.582 7.489 -6.003 1.00 0.00 C ATOM 534 C VAL A 33 1.040 8.713 -5.268 1.00 0.00 C ATOM 535 O VAL A 33 1.394 9.847 -5.589 1.00 0.00 O ATOM 536 CB VAL A 33 0.440 6.780 -6.729 1.00 0.00 C ATOM 537 CG1 VAL A 33 -0.428 7.815 -7.446 1.00 0.00 C ATOM 538 CG2 VAL A 33 1.016 5.801 -7.756 1.00 0.00 C ATOM 0 H VAL A 33 1.782 5.653 -5.005 1.00 0.00 H new ATOM 0 HA VAL A 33 2.326 7.817 -6.729 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.166 6.234 -6.006 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.243 7.310 -7.964 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.839 8.513 -6.717 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.179 8.361 -8.169 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.201 5.295 -8.274 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.622 6.347 -8.479 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.636 5.063 -7.247 1.00 0.00 H new ATOM 548 N ILE A 34 0.182 8.473 -4.282 1.00 0.00 N ATOM 549 CA ILE A 34 -0.403 9.561 -3.505 1.00 0.00 C ATOM 550 C ILE A 34 0.680 10.341 -2.777 1.00 0.00 C ATOM 551 O ILE A 34 0.468 11.479 -2.355 1.00 0.00 O ATOM 552 CB ILE A 34 -1.410 9.005 -2.495 1.00 0.00 C ATOM 553 CG1 ILE A 34 -2.348 10.128 -2.041 1.00 0.00 C ATOM 554 CG2 ILE A 34 -0.665 8.444 -1.283 1.00 0.00 C ATOM 555 CD1 ILE A 34 -3.050 9.715 -0.746 1.00 0.00 C ATOM 0 H ILE A 34 -0.123 7.541 -4.003 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.918 10.234 -4.190 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.991 8.210 -2.963 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.783 11.047 -1.884 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.085 10.336 -2.816 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.384 8.049 -0.565 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.004 7.645 -1.605 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.083 9.238 -0.814 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.717 10.514 -0.423 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.628 8.807 -0.919 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.305 9.529 0.028 1.00 0.00 H new ATOM 567 N GLY A 35 1.837 9.718 -2.629 1.00 0.00 N ATOM 568 CA GLY A 35 2.952 10.353 -1.943 1.00 0.00 C ATOM 569 C GLY A 35 3.592 11.430 -2.799 1.00 0.00 C ATOM 570 O GLY A 35 3.684 12.589 -2.392 1.00 0.00 O ATOM 0 H GLY A 35 2.029 8.777 -2.973 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.603 10.790 -1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.698 9.601 -1.685 1.00 0.00 H new ATOM 574 N SER A 36 4.025 11.048 -3.991 1.00 0.00 N ATOM 575 CA SER A 36 4.642 12.002 -4.893 1.00 0.00 C ATOM 576 C SER A 36 3.622 13.060 -5.257 1.00 0.00 C ATOM 577 O SER A 36 3.964 14.202 -5.563 1.00 0.00 O ATOM 578 CB SER A 36 5.140 11.299 -6.156 1.00 0.00 C ATOM 579 OG SER A 36 5.431 12.273 -7.150 1.00 0.00 O ATOM 0 H SER A 36 3.961 10.096 -4.351 1.00 0.00 H new ATOM 0 HA SER A 36 5.497 12.465 -4.401 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.031 10.713 -5.933 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.384 10.604 -6.521 1.00 0.00 H new ATOM 0 HG SER A 36 5.752 11.827 -7.961 1.00 0.00 H new ATOM 585 N ILE A 37 2.359 12.666 -5.197 1.00 0.00 N ATOM 586 CA ILE A 37 1.272 13.589 -5.498 1.00 0.00 C ATOM 587 C ILE A 37 1.082 14.544 -4.331 1.00 0.00 C ATOM 588 O ILE A 37 0.853 15.739 -4.517 1.00 0.00 O ATOM 589 CB ILE A 37 -0.026 12.826 -5.757 1.00 0.00 C ATOM 590 CG1 ILE A 37 0.035 12.160 -7.136 1.00 0.00 C ATOM 591 CG2 ILE A 37 -1.207 13.798 -5.708 1.00 0.00 C ATOM 592 CD1 ILE A 37 0.231 13.223 -8.220 1.00 0.00 C ATOM 0 H ILE A 37 2.062 11.723 -4.945 1.00 0.00 H new ATOM 0 HA ILE A 37 1.527 14.152 -6.396 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.155 12.060 -4.993 1.00 0.00 H new ATOM 0 HG12 ILE A 37 0.854 11.442 -7.167 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.884 11.604 -7.322 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.134 13.254 -5.893 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.251 14.267 -4.725 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.078 14.566 -6.471 1.00 0.00 H new ATOM 0 HD11 ILE A 37 0.273 12.742 -9.197 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.603 13.925 -8.197 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.162 13.760 -8.039 1.00 0.00 H new ATOM 604 N TYR A 38 1.181 13.999 -3.123 1.00 0.00 N ATOM 605 CA TYR A 38 1.022 14.800 -1.916 1.00 0.00 C ATOM 606 C TYR A 38 1.838 16.086 -2.015 1.00 0.00 C ATOM 607 O TYR A 38 1.410 17.141 -1.546 1.00 0.00 O ATOM 608 CB TYR A 38 1.475 14.000 -0.693 1.00 0.00 C ATOM 609 CG TYR A 38 0.691 14.446 0.518 1.00 0.00 C ATOM 610 CD1 TYR A 38 0.938 15.700 1.089 1.00 0.00 C ATOM 611 CD2 TYR A 38 -0.284 13.606 1.068 1.00 0.00 C ATOM 612 CE1 TYR A 38 0.208 16.114 2.209 1.00 0.00 C ATOM 613 CE2 TYR A 38 -1.014 14.020 2.189 1.00 0.00 C ATOM 614 CZ TYR A 38 -0.767 15.274 2.760 1.00 0.00 C ATOM 615 OH TYR A 38 -1.487 15.683 3.864 1.00 0.00 O ATOM 0 H TYR A 38 1.370 13.011 -2.955 1.00 0.00 H new ATOM 0 HA TYR A 38 -0.032 15.058 -1.811 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.324 12.934 -0.865 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.542 14.147 -0.523 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.691 16.348 0.666 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.473 12.638 0.628 1.00 0.00 H new ATOM 0 HE1 TYR A 38 0.397 17.082 2.649 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.767 13.372 2.613 1.00 0.00 H new ATOM 0 HH TYR A 38 -2.123 14.982 4.118 1.00 0.00 H new ATOM 625 N LEU A 39 3.013 15.990 -2.626 1.00 0.00 N ATOM 626 CA LEU A 39 3.880 17.153 -2.781 1.00 0.00 C ATOM 627 C LEU A 39 3.068 18.367 -3.218 1.00 0.00 C ATOM 628 O LEU A 39 3.321 19.488 -2.773 1.00 0.00 O ATOM 629 CB LEU A 39 4.964 16.860 -3.821 1.00 0.00 C ATOM 630 CG LEU A 39 6.320 16.726 -3.125 1.00 0.00 C ATOM 631 CD1 LEU A 39 7.365 16.249 -4.135 1.00 0.00 C ATOM 632 CD2 LEU A 39 6.740 18.086 -2.557 1.00 0.00 C ATOM 0 H LEU A 39 3.386 15.126 -3.020 1.00 0.00 H new ATOM 0 HA LEU A 39 4.348 17.368 -1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.728 15.942 -4.359 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.000 17.661 -4.559 1.00 0.00 H new ATOM 0 HG LEU A 39 6.243 16.003 -2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.332 16.153 -3.641 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.066 15.281 -4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.443 16.972 -4.947 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.706 17.991 -2.061 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.818 18.810 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.995 18.426 -1.838 1.00 0.00 H new