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 -13:sc= 0.93 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 81:sc= -3 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.184 (180deg=-0.868) USER MOD Single : A 31 SER OG : rot -76:sc= 0.164 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 9.899 -39.906 -11.647 1.00 0.00 N ATOM 19 CA THR A 2 8.715 -40.272 -10.879 1.00 0.00 C ATOM 20 C THR A 2 8.690 -39.533 -9.545 1.00 0.00 C ATOM 21 O THR A 2 7.644 -39.425 -8.904 1.00 0.00 O ATOM 22 CB THR A 2 8.701 -41.781 -10.628 1.00 0.00 C ATOM 23 OG1 THR A 2 9.815 -42.137 -9.822 1.00 0.00 O ATOM 24 CG2 THR A 2 8.777 -42.523 -11.963 1.00 0.00 C ATOM 0 HA THR A 2 7.832 -39.991 -11.453 1.00 0.00 H new ATOM 0 HB THR A 2 7.779 -42.055 -10.115 1.00 0.00 H new ATOM 0 HG1 THR A 2 10.446 -41.388 -9.787 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.767 -43.598 -11.783 1.00 0.00 H new ATOM 0 HG22 THR A 2 7.921 -42.250 -12.580 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.698 -42.250 -12.479 1.00 0.00 H new ATOM 32 N TYR A 3 9.848 -39.027 -9.133 1.00 0.00 N ATOM 33 CA TYR A 3 9.946 -38.299 -7.873 1.00 0.00 C ATOM 34 C TYR A 3 9.780 -36.800 -8.104 1.00 0.00 C ATOM 35 O TYR A 3 9.048 -36.128 -7.377 1.00 0.00 O ATOM 36 CB TYR A 3 11.302 -38.571 -7.218 1.00 0.00 C ATOM 37 CG TYR A 3 12.142 -39.426 -8.136 1.00 0.00 C ATOM 38 CD1 TYR A 3 11.942 -40.810 -8.183 1.00 0.00 C ATOM 39 CD2 TYR A 3 13.122 -38.833 -8.943 1.00 0.00 C ATOM 40 CE1 TYR A 3 12.721 -41.603 -9.035 1.00 0.00 C ATOM 41 CE2 TYR A 3 13.901 -39.624 -9.794 1.00 0.00 C ATOM 42 CZ TYR A 3 13.700 -41.010 -9.840 1.00 0.00 C ATOM 43 OH TYR A 3 14.468 -41.790 -10.680 1.00 0.00 O ATOM 0 H TYR A 3 10.725 -39.106 -9.648 1.00 0.00 H new ATOM 0 HA TYR A 3 9.149 -38.642 -7.214 1.00 0.00 H new ATOM 0 HB2 TYR A 3 11.813 -37.631 -7.011 1.00 0.00 H new ATOM 0 HB3 TYR A 3 11.161 -39.075 -6.262 1.00 0.00 H new ATOM 0 HD1 TYR A 3 11.186 -41.267 -7.562 1.00 0.00 H new ATOM 0 HD2 TYR A 3 13.276 -37.765 -8.908 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.566 -42.671 -9.071 1.00 0.00 H new ATOM 0 HE2 TYR A 3 14.657 -39.167 -10.415 1.00 0.00 H new ATOM 0 HH TYR A 3 15.099 -41.221 -11.169 1.00 0.00 H new ATOM 53 N PHE A 4 10.464 -36.283 -9.119 1.00 0.00 N ATOM 54 CA PHE A 4 10.385 -34.862 -9.434 1.00 0.00 C ATOM 55 C PHE A 4 8.964 -34.348 -9.224 1.00 0.00 C ATOM 56 O PHE A 4 8.761 -33.188 -8.864 1.00 0.00 O ATOM 57 CB PHE A 4 10.810 -34.620 -10.885 1.00 0.00 C ATOM 58 CG PHE A 4 12.136 -33.896 -10.911 1.00 0.00 C ATOM 59 CD1 PHE A 4 13.261 -34.475 -10.313 1.00 0.00 C ATOM 60 CD2 PHE A 4 12.240 -32.646 -11.534 1.00 0.00 C ATOM 61 CE1 PHE A 4 14.490 -33.805 -10.335 1.00 0.00 C ATOM 62 CE2 PHE A 4 13.469 -31.975 -11.557 1.00 0.00 C ATOM 63 CZ PHE A 4 14.594 -32.555 -10.958 1.00 0.00 C ATOM 0 H PHE A 4 11.075 -36.822 -9.733 1.00 0.00 H new ATOM 0 HA PHE A 4 11.058 -34.323 -8.767 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.892 -35.570 -11.414 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.053 -34.032 -11.403 1.00 0.00 H new ATOM 0 HD1 PHE A 4 13.181 -35.440 -9.834 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.372 -32.199 -11.997 1.00 0.00 H new ATOM 0 HE1 PHE A 4 15.357 -34.252 -9.872 1.00 0.00 H new ATOM 0 HE2 PHE A 4 13.549 -31.011 -12.037 1.00 0.00 H new ATOM 0 HZ PHE A 4 15.542 -32.038 -10.976 1.00 0.00 H new ATOM 73 N TYR A 5 7.985 -35.217 -9.449 1.00 0.00 N ATOM 74 CA TYR A 5 6.588 -34.837 -9.278 1.00 0.00 C ATOM 75 C TYR A 5 6.184 -34.935 -7.811 1.00 0.00 C ATOM 76 O TYR A 5 5.672 -33.976 -7.233 1.00 0.00 O ATOM 77 CB TYR A 5 5.689 -35.745 -10.120 1.00 0.00 C ATOM 78 CG TYR A 5 4.562 -34.928 -10.704 1.00 0.00 C ATOM 79 CD1 TYR A 5 4.845 -33.833 -11.529 1.00 0.00 C ATOM 80 CD2 TYR A 5 3.233 -35.264 -10.419 1.00 0.00 C ATOM 81 CE1 TYR A 5 3.800 -33.075 -12.070 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.188 -34.505 -10.959 1.00 0.00 C ATOM 83 CZ TYR A 5 2.472 -33.411 -11.785 1.00 0.00 C ATOM 84 OH TYR A 5 1.442 -32.662 -12.318 1.00 0.00 O ATOM 0 H TYR A 5 8.131 -36.181 -9.748 1.00 0.00 H new ATOM 0 HA TYR A 5 6.469 -33.805 -9.609 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.268 -36.210 -10.918 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.289 -36.551 -9.505 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.870 -33.573 -11.748 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.014 -36.109 -9.783 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.019 -32.231 -12.707 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.163 -34.763 -10.738 1.00 0.00 H new ATOM 0 HH TYR A 5 0.583 -33.030 -12.023 1.00 0.00 H new ATOM 94 N VAL A 6 6.420 -36.098 -7.215 1.00 0.00 N ATOM 95 CA VAL A 6 6.078 -36.308 -5.813 1.00 0.00 C ATOM 96 C VAL A 6 6.926 -35.409 -4.919 1.00 0.00 C ATOM 97 O VAL A 6 6.590 -35.179 -3.757 1.00 0.00 O ATOM 98 CB VAL A 6 6.306 -37.771 -5.434 1.00 0.00 C ATOM 99 CG1 VAL A 6 6.144 -37.939 -3.922 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.281 -38.650 -6.155 1.00 0.00 C ATOM 0 H VAL A 6 6.843 -36.904 -7.676 1.00 0.00 H new ATOM 0 HA VAL A 6 5.027 -36.058 -5.671 1.00 0.00 H new ATOM 0 HB VAL A 6 7.313 -38.068 -5.727 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.307 -38.983 -3.652 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.872 -37.313 -3.406 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.137 -37.641 -3.629 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.443 -39.694 -5.885 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.275 -38.351 -5.861 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.394 -38.532 -7.233 1.00 0.00 H new ATOM 110 N THR A 7 8.023 -34.901 -5.471 1.00 0.00 N ATOM 111 CA THR A 7 8.912 -34.025 -4.715 1.00 0.00 C ATOM 112 C THR A 7 8.445 -32.577 -4.813 1.00 0.00 C ATOM 113 O THR A 7 8.583 -31.804 -3.865 1.00 0.00 O ATOM 114 CB THR A 7 10.341 -34.141 -5.253 1.00 0.00 C ATOM 115 OG1 THR A 7 10.310 -34.163 -6.673 1.00 0.00 O ATOM 116 CG2 THR A 7 10.981 -35.430 -4.735 1.00 0.00 C ATOM 0 H THR A 7 8.317 -35.079 -6.432 1.00 0.00 H new ATOM 0 HA THR A 7 8.892 -34.332 -3.669 1.00 0.00 H new ATOM 0 HB THR A 7 10.927 -33.286 -4.915 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.226 -33.248 -7.013 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.998 -35.511 -5.119 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.005 -35.412 -3.645 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.397 -36.287 -5.071 1.00 0.00 H new ATOM 124 N ASP A 8 7.889 -32.217 -5.967 1.00 0.00 N ATOM 125 CA ASP A 8 7.401 -30.860 -6.179 1.00 0.00 C ATOM 126 C ASP A 8 6.254 -30.552 -5.228 1.00 0.00 C ATOM 127 O ASP A 8 5.952 -29.392 -4.948 1.00 0.00 O ATOM 128 CB ASP A 8 6.933 -30.692 -7.626 1.00 0.00 C ATOM 129 CG ASP A 8 7.016 -29.224 -8.036 1.00 0.00 C ATOM 130 OD1 ASP A 8 8.106 -28.779 -8.355 1.00 0.00 O ATOM 131 OD2 ASP A 8 5.988 -28.568 -8.026 1.00 0.00 O ATOM 0 H ASP A 8 7.766 -32.842 -6.764 1.00 0.00 H new ATOM 0 HA ASP A 8 8.216 -30.164 -5.982 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.550 -31.298 -8.289 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.908 -31.049 -7.729 1.00 0.00 H new ATOM 136 N TYR A 9 5.624 -31.606 -4.739 1.00 0.00 N ATOM 137 CA TYR A 9 4.503 -31.465 -3.816 1.00 0.00 C ATOM 138 C TYR A 9 4.951 -30.788 -2.525 1.00 0.00 C ATOM 139 O TYR A 9 4.219 -29.980 -1.951 1.00 0.00 O ATOM 140 CB TYR A 9 3.921 -32.844 -3.494 1.00 0.00 C ATOM 141 CG TYR A 9 2.416 -32.803 -3.614 1.00 0.00 C ATOM 142 CD1 TYR A 9 1.811 -32.911 -4.872 1.00 0.00 C ATOM 143 CD2 TYR A 9 1.626 -32.661 -2.467 1.00 0.00 C ATOM 144 CE1 TYR A 9 0.417 -32.876 -4.984 1.00 0.00 C ATOM 145 CE2 TYR A 9 0.231 -32.625 -2.579 1.00 0.00 C ATOM 146 CZ TYR A 9 -0.374 -32.733 -3.838 1.00 0.00 C ATOM 147 OH TYR A 9 -1.748 -32.699 -3.948 1.00 0.00 O ATOM 0 H TYR A 9 5.867 -32.571 -4.964 1.00 0.00 H new ATOM 0 HA TYR A 9 3.741 -30.847 -4.290 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.329 -33.590 -4.176 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.207 -33.143 -2.486 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.421 -33.021 -5.756 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.092 -32.579 -1.496 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.049 -32.959 -5.955 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.379 -32.514 -1.695 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.145 -32.596 -3.058 1.00 0.00 H new ATOM 157 N LEU A 10 6.153 -31.124 -2.070 1.00 0.00 N ATOM 158 CA LEU A 10 6.685 -30.544 -0.843 1.00 0.00 C ATOM 159 C LEU A 10 7.213 -29.136 -1.096 1.00 0.00 C ATOM 160 O LEU A 10 7.899 -28.559 -0.253 1.00 0.00 O ATOM 161 CB LEU A 10 7.813 -31.423 -0.297 1.00 0.00 C ATOM 162 CG LEU A 10 7.229 -32.734 0.230 1.00 0.00 C ATOM 163 CD1 LEU A 10 8.357 -33.618 0.767 1.00 0.00 C ATOM 164 CD2 LEU A 10 6.236 -32.434 1.356 1.00 0.00 C ATOM 0 H LEU A 10 6.774 -31.791 -2.529 1.00 0.00 H new ATOM 0 HA LEU A 10 5.878 -30.489 -0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.542 -31.627 -1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.341 -30.901 0.501 1.00 0.00 H new ATOM 0 HG LEU A 10 6.716 -33.253 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.940 -34.552 1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.064 -33.833 -0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.872 -33.100 1.576 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.819 -33.368 1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.749 -31.914 2.165 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.431 -31.806 0.974 1.00 0.00 H new ATOM 272 N LYS A 18 3.455 -14.109 -5.194 1.00 0.00 N ATOM 273 CA LYS A 18 2.947 -12.960 -5.931 1.00 0.00 C ATOM 274 C LYS A 18 1.484 -12.746 -5.602 1.00 0.00 C ATOM 275 O LYS A 18 0.976 -11.626 -5.638 1.00 0.00 O ATOM 276 CB LYS A 18 3.111 -13.191 -7.436 1.00 0.00 C ATOM 277 CG LYS A 18 3.036 -11.854 -8.175 1.00 0.00 C ATOM 278 CD LYS A 18 3.042 -12.105 -9.684 1.00 0.00 C ATOM 279 CE LYS A 18 3.149 -10.772 -10.424 1.00 0.00 C ATOM 280 NZ LYS A 18 2.305 -9.753 -9.739 1.00 0.00 N ATOM 0 HA LYS A 18 3.513 -12.074 -5.643 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.067 -13.675 -7.637 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.331 -13.861 -7.798 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.131 -11.318 -7.888 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.881 -11.224 -7.897 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.879 -12.750 -9.952 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.131 -12.625 -9.980 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.187 -10.441 -10.450 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.826 -10.891 -11.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.115 -8.965 -10.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.405 -10.186 -9.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.804 -9.396 -8.900 1.00 0.00 H new ATOM 294 N ILE A 19 0.819 -13.840 -5.275 1.00 0.00 N ATOM 295 CA ILE A 19 -0.588 -13.792 -4.927 1.00 0.00 C ATOM 296 C ILE A 19 -0.741 -13.430 -3.461 1.00 0.00 C ATOM 297 O ILE A 19 -1.808 -13.000 -3.022 1.00 0.00 O ATOM 298 CB ILE A 19 -1.238 -15.148 -5.194 1.00 0.00 C ATOM 299 CG1 ILE A 19 -1.464 -15.314 -6.699 1.00 0.00 C ATOM 300 CG2 ILE A 19 -2.582 -15.228 -4.466 1.00 0.00 C ATOM 301 CD1 ILE A 19 -1.851 -16.761 -7.003 1.00 0.00 C ATOM 0 H ILE A 19 1.232 -14.772 -5.243 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.080 -13.035 -5.538 1.00 0.00 H new ATOM 0 HB ILE A 19 -0.584 -15.941 -4.831 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.250 -14.638 -7.036 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.559 -15.047 -7.245 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.043 -16.197 -4.659 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.423 -15.109 -3.394 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.238 -14.436 -4.826 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.011 -16.877 -8.075 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.050 -17.427 -6.682 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.768 -17.012 -6.470 1.00 0.00 H new ATOM 313 N ILE A 20 0.337 -13.604 -2.703 1.00 0.00 N ATOM 314 CA ILE A 20 0.296 -13.281 -1.276 1.00 0.00 C ATOM 315 C ILE A 20 0.791 -11.859 -1.025 1.00 0.00 C ATOM 316 O ILE A 20 0.221 -11.130 -0.213 1.00 0.00 O ATOM 317 CB ILE A 20 1.145 -14.265 -0.473 1.00 0.00 C ATOM 318 CG1 ILE A 20 0.912 -14.030 1.023 1.00 0.00 C ATOM 319 CG2 ILE A 20 2.622 -14.048 -0.794 1.00 0.00 C ATOM 320 CD1 ILE A 20 -0.011 -15.119 1.573 1.00 0.00 C ATOM 0 H ILE A 20 1.232 -13.959 -3.040 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.741 -13.357 -0.951 1.00 0.00 H new ATOM 0 HB ILE A 20 0.863 -15.285 -0.734 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.863 -14.041 1.556 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.468 -13.047 1.183 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.226 -14.751 -0.220 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.790 -14.210 -1.859 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.905 -13.028 -0.533 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.177 -14.952 2.637 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.965 -15.087 1.048 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.451 -16.095 1.427 1.00 0.00 H new ATOM 332 N ILE A 21 1.851 -11.466 -1.724 1.00 0.00 N ATOM 333 CA ILE A 21 2.404 -10.124 -1.561 1.00 0.00 C ATOM 334 C ILE A 21 1.771 -9.159 -2.560 1.00 0.00 C ATOM 335 O ILE A 21 1.722 -7.952 -2.325 1.00 0.00 O ATOM 336 CB ILE A 21 3.924 -10.155 -1.756 1.00 0.00 C ATOM 337 CG1 ILE A 21 4.600 -10.449 -0.415 1.00 0.00 C ATOM 338 CG2 ILE A 21 4.408 -8.802 -2.281 1.00 0.00 C ATOM 339 CD1 ILE A 21 5.847 -11.305 -0.647 1.00 0.00 C ATOM 0 H ILE A 21 2.341 -12.050 -2.402 1.00 0.00 H new ATOM 0 HA ILE A 21 2.180 -9.777 -0.552 1.00 0.00 H new ATOM 0 HB ILE A 21 4.179 -10.932 -2.476 1.00 0.00 H new ATOM 0 HG12 ILE A 21 4.873 -9.516 0.078 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.907 -10.969 0.247 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.489 -8.830 -2.418 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.927 -8.589 -3.236 1.00 0.00 H new ATOM 0 HG23 ILE A 21 4.153 -8.021 -1.564 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.328 -11.514 0.309 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.561 -12.243 -1.122 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.542 -10.768 -1.293 1.00 0.00 H new ATOM 351 N GLY A 22 1.287 -9.699 -3.674 1.00 0.00 N ATOM 352 CA GLY A 22 0.658 -8.876 -4.702 1.00 0.00 C ATOM 353 C GLY A 22 -0.385 -7.942 -4.094 1.00 0.00 C ATOM 354 O GLY A 22 -0.408 -6.743 -4.385 1.00 0.00 O ATOM 0 H GLY A 22 1.317 -10.696 -3.888 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.418 -8.290 -5.219 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.187 -9.517 -5.448 1.00 0.00 H new ATOM 358 N PRO A 23 -1.241 -8.467 -3.261 1.00 0.00 N ATOM 359 CA PRO A 23 -2.311 -7.667 -2.597 1.00 0.00 C ATOM 360 C PRO A 23 -1.745 -6.439 -1.893 1.00 0.00 C ATOM 361 O PRO A 23 -2.375 -5.380 -1.870 1.00 0.00 O ATOM 362 CB PRO A 23 -2.928 -8.640 -1.588 1.00 0.00 C ATOM 363 CG PRO A 23 -2.602 -10.004 -2.099 1.00 0.00 C ATOM 364 CD PRO A 23 -1.284 -9.880 -2.862 1.00 0.00 C ATOM 0 HA PRO A 23 -3.037 -7.280 -3.312 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -2.515 -8.485 -0.591 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.006 -8.496 -1.513 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.509 -10.714 -1.277 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -3.394 -10.373 -2.751 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.433 -10.145 -2.235 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.260 -10.541 -3.728 1.00 0.00 H new ATOM 372 N LEU A 24 -0.550 -6.581 -1.330 1.00 0.00 N ATOM 373 CA LEU A 24 0.088 -5.468 -0.642 1.00 0.00 C ATOM 374 C LEU A 24 0.758 -4.548 -1.649 1.00 0.00 C ATOM 375 O LEU A 24 0.770 -3.329 -1.479 1.00 0.00 O ATOM 376 CB LEU A 24 1.121 -5.983 0.361 1.00 0.00 C ATOM 377 CG LEU A 24 1.209 -5.017 1.543 1.00 0.00 C ATOM 378 CD1 LEU A 24 0.142 -5.378 2.578 1.00 0.00 C ATOM 379 CD2 LEU A 24 2.595 -5.120 2.183 1.00 0.00 C ATOM 0 H LEU A 24 -0.010 -7.446 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.676 -4.909 -0.102 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.841 -6.977 0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.095 -6.077 -0.119 1.00 0.00 H new ATOM 0 HG LEU A 24 1.045 -3.998 1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.205 -4.689 3.421 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.846 -5.305 2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.306 -6.397 2.929 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.659 -4.432 3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.759 -6.139 2.534 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.356 -4.863 1.446 1.00 0.00 H new ATOM 391 N ILE A 25 1.295 -5.136 -2.709 1.00 0.00 N ATOM 392 CA ILE A 25 1.940 -4.353 -3.748 1.00 0.00 C ATOM 393 C ILE A 25 1.001 -3.237 -4.182 1.00 0.00 C ATOM 394 O ILE A 25 1.436 -2.143 -4.542 1.00 0.00 O ATOM 395 CB ILE A 25 2.284 -5.239 -4.946 1.00 0.00 C ATOM 396 CG1 ILE A 25 3.457 -6.154 -4.583 1.00 0.00 C ATOM 397 CG2 ILE A 25 2.673 -4.359 -6.136 1.00 0.00 C ATOM 398 CD1 ILE A 25 3.845 -6.996 -5.800 1.00 0.00 C ATOM 0 H ILE A 25 1.296 -6.143 -2.870 1.00 0.00 H new ATOM 0 HA ILE A 25 2.864 -3.927 -3.358 1.00 0.00 H new ATOM 0 HB ILE A 25 1.418 -5.846 -5.210 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.308 -5.558 -4.254 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.182 -6.803 -3.752 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.918 -4.990 -6.990 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.839 -3.707 -6.394 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.539 -3.753 -5.872 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.680 -7.647 -5.541 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.994 -7.603 -6.109 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.138 -6.339 -6.619 1.00 0.00 H new ATOM 410 N PHE A 26 -0.295 -3.532 -4.142 1.00 0.00 N ATOM 411 CA PHE A 26 -1.307 -2.555 -4.529 1.00 0.00 C ATOM 412 C PHE A 26 -1.362 -1.412 -3.521 1.00 0.00 C ATOM 413 O PHE A 26 -1.572 -0.256 -3.889 1.00 0.00 O ATOM 414 CB PHE A 26 -2.678 -3.232 -4.609 1.00 0.00 C ATOM 415 CG PHE A 26 -3.578 -2.445 -5.530 1.00 0.00 C ATOM 416 CD1 PHE A 26 -3.253 -2.320 -6.887 1.00 0.00 C ATOM 417 CD2 PHE A 26 -4.737 -1.841 -5.029 1.00 0.00 C ATOM 418 CE1 PHE A 26 -4.089 -1.590 -7.741 1.00 0.00 C ATOM 419 CE2 PHE A 26 -5.572 -1.111 -5.883 1.00 0.00 C ATOM 420 CZ PHE A 26 -5.247 -0.985 -7.239 1.00 0.00 C ATOM 0 H PHE A 26 -0.668 -4.435 -3.847 1.00 0.00 H new ATOM 0 HA PHE A 26 -1.041 -2.150 -5.506 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -2.570 -4.253 -4.975 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -3.122 -3.295 -3.616 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -2.359 -2.786 -7.274 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.987 -1.938 -3.983 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.840 -1.494 -8.788 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.466 -0.645 -5.496 1.00 0.00 H new ATOM 0 HZ PHE A 26 -5.890 -0.421 -7.898 1.00 0.00 H new ATOM 430 N VAL A 27 -1.176 -1.744 -2.247 1.00 0.00 N ATOM 431 CA VAL A 27 -1.209 -0.739 -1.191 1.00 0.00 C ATOM 432 C VAL A 27 0.024 0.157 -1.258 1.00 0.00 C ATOM 433 O VAL A 27 -0.070 1.373 -1.087 1.00 0.00 O ATOM 434 CB VAL A 27 -1.272 -1.422 0.176 1.00 0.00 C ATOM 435 CG1 VAL A 27 -0.960 -0.400 1.271 1.00 0.00 C ATOM 436 CG2 VAL A 27 -2.674 -1.997 0.397 1.00 0.00 C ATOM 0 H VAL A 27 -1.002 -2.695 -1.923 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.097 -0.122 -1.332 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.540 -2.229 0.213 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.005 -0.886 2.246 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.039 0.008 1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.691 0.407 1.234 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.718 -2.484 1.371 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.408 -1.192 0.360 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.896 -2.726 -0.383 1.00 0.00 H new ATOM 446 N PHE A 28 1.179 -0.450 -1.507 1.00 0.00 N ATOM 447 CA PHE A 28 2.424 0.304 -1.593 1.00 0.00 C ATOM 448 C PHE A 28 2.418 1.206 -2.822 1.00 0.00 C ATOM 449 O PHE A 28 2.774 2.381 -2.743 1.00 0.00 O ATOM 450 CB PHE A 28 3.613 -0.656 -1.665 1.00 0.00 C ATOM 451 CG PHE A 28 4.775 -0.074 -0.896 1.00 0.00 C ATOM 452 CD1 PHE A 28 4.631 0.241 0.460 1.00 0.00 C ATOM 453 CD2 PHE A 28 5.998 0.149 -1.541 1.00 0.00 C ATOM 454 CE1 PHE A 28 5.709 0.781 1.173 1.00 0.00 C ATOM 455 CE2 PHE A 28 7.076 0.688 -0.828 1.00 0.00 C ATOM 456 CZ PHE A 28 6.931 1.004 0.528 1.00 0.00 C ATOM 0 H PHE A 28 1.279 -1.455 -1.652 1.00 0.00 H new ATOM 0 HA PHE A 28 2.514 0.925 -0.702 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.337 -1.626 -1.250 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.897 -0.823 -2.704 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.688 0.068 0.957 1.00 0.00 H new ATOM 0 HD2 PHE A 28 6.110 -0.094 -2.587 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.597 1.025 2.219 1.00 0.00 H new ATOM 0 HE2 PHE A 28 8.020 0.860 -1.324 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.763 1.420 1.077 1.00 0.00 H new ATOM 466 N LEU A 29 2.007 0.649 -3.955 1.00 0.00 N ATOM 467 CA LEU A 29 1.955 1.416 -5.194 1.00 0.00 C ATOM 468 C LEU A 29 0.987 2.584 -5.049 1.00 0.00 C ATOM 469 O LEU A 29 1.215 3.666 -5.591 1.00 0.00 O ATOM 470 CB LEU A 29 1.504 0.517 -6.347 1.00 0.00 C ATOM 471 CG LEU A 29 2.355 0.811 -7.584 1.00 0.00 C ATOM 472 CD1 LEU A 29 1.975 -0.155 -8.706 1.00 0.00 C ATOM 473 CD2 LEU A 29 2.104 2.249 -8.043 1.00 0.00 C ATOM 0 H LEU A 29 1.707 -0.322 -4.042 1.00 0.00 H new ATOM 0 HA LEU A 29 2.952 1.803 -5.407 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.602 -0.531 -6.065 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.451 0.690 -6.567 1.00 0.00 H new ATOM 0 HG LEU A 29 3.410 0.685 -7.339 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.581 0.054 -9.587 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.152 -1.180 -8.379 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.921 -0.029 -8.953 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.709 2.461 -8.924 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.049 2.374 -8.289 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.374 2.939 -7.243 1.00 0.00 H new ATOM 485 N PHE A 30 -0.093 2.357 -4.308 1.00 0.00 N ATOM 486 CA PHE A 30 -1.091 3.397 -4.092 1.00 0.00 C ATOM 487 C PHE A 30 -0.577 4.430 -3.095 1.00 0.00 C ATOM 488 O PHE A 30 -0.853 5.623 -3.225 1.00 0.00 O ATOM 489 CB PHE A 30 -2.386 2.777 -3.567 1.00 0.00 C ATOM 490 CG PHE A 30 -3.442 3.848 -3.441 1.00 0.00 C ATOM 491 CD1 PHE A 30 -4.165 4.255 -4.569 1.00 0.00 C ATOM 492 CD2 PHE A 30 -3.698 4.437 -2.196 1.00 0.00 C ATOM 493 CE1 PHE A 30 -5.144 5.249 -4.452 1.00 0.00 C ATOM 494 CE2 PHE A 30 -4.676 5.431 -2.080 1.00 0.00 C ATOM 495 CZ PHE A 30 -5.399 5.837 -3.206 1.00 0.00 C ATOM 0 H PHE A 30 -0.298 1.469 -3.850 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.287 3.892 -5.043 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.727 1.993 -4.243 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.211 2.308 -2.599 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.967 3.802 -5.529 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.140 4.124 -1.326 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.702 5.562 -5.322 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.873 5.885 -1.120 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.154 6.604 -3.115 1.00 0.00 H new ATOM 505 N SER A 31 0.176 3.964 -2.104 1.00 0.00 N ATOM 506 CA SER A 31 0.726 4.860 -1.094 1.00 0.00 C ATOM 507 C SER A 31 1.713 5.828 -1.729 1.00 0.00 C ATOM 508 O SER A 31 1.738 7.015 -1.401 1.00 0.00 O ATOM 509 CB SER A 31 1.428 4.052 -0.002 1.00 0.00 C ATOM 510 OG SER A 31 2.833 4.089 -0.220 1.00 0.00 O ATOM 0 H SER A 31 0.417 2.981 -1.979 1.00 0.00 H new ATOM 0 HA SER A 31 -0.092 5.427 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.190 4.462 0.980 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.074 3.021 -0.012 1.00 0.00 H new ATOM 0 HG SER A 31 3.066 3.485 -0.956 1.00 0.00 H new ATOM 516 N VAL A 32 2.517 5.310 -2.643 1.00 0.00 N ATOM 517 CA VAL A 32 3.504 6.131 -3.335 1.00 0.00 C ATOM 518 C VAL A 32 2.809 7.168 -4.209 1.00 0.00 C ATOM 519 O VAL A 32 3.242 8.318 -4.289 1.00 0.00 O ATOM 520 CB VAL A 32 4.403 5.248 -4.202 1.00 0.00 C ATOM 521 CG1 VAL A 32 5.098 6.108 -5.259 1.00 0.00 C ATOM 522 CG2 VAL A 32 5.457 4.574 -3.322 1.00 0.00 C ATOM 0 H VAL A 32 2.508 4.330 -2.924 1.00 0.00 H new ATOM 0 HA VAL A 32 4.113 6.645 -2.591 1.00 0.00 H new ATOM 0 HB VAL A 32 3.798 4.487 -4.694 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.739 5.478 -5.877 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.348 6.589 -5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.703 6.870 -4.768 1.00 0.00 H new ATOM 0 HG21 VAL A 32 6.098 3.945 -3.939 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.062 5.336 -2.830 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.963 3.960 -2.568 1.00 0.00 H new ATOM 532 N VAL A 33 1.724 6.756 -4.858 1.00 0.00 N ATOM 533 CA VAL A 33 0.971 7.659 -5.720 1.00 0.00 C ATOM 534 C VAL A 33 0.566 8.914 -4.952 1.00 0.00 C ATOM 535 O VAL A 33 0.826 10.033 -5.393 1.00 0.00 O ATOM 536 CB VAL A 33 -0.280 6.953 -6.247 1.00 0.00 C ATOM 537 CG1 VAL A 33 -1.223 7.984 -6.870 1.00 0.00 C ATOM 538 CG2 VAL A 33 0.123 5.925 -7.307 1.00 0.00 C ATOM 0 H VAL A 33 1.349 5.809 -4.804 1.00 0.00 H new ATOM 0 HA VAL A 33 1.604 7.948 -6.559 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.786 6.448 -5.424 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.114 7.482 -7.246 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.510 8.717 -6.116 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.717 8.489 -7.693 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.768 5.422 -7.683 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.629 6.430 -8.130 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.795 5.190 -6.864 1.00 0.00 H new ATOM 548 N ILE A 34 -0.065 8.717 -3.799 1.00 0.00 N ATOM 549 CA ILE A 34 -0.497 9.839 -2.973 1.00 0.00 C ATOM 550 C ILE A 34 0.705 10.547 -2.367 1.00 0.00 C ATOM 551 O ILE A 34 0.612 11.697 -1.936 1.00 0.00 O ATOM 552 CB ILE A 34 -1.418 9.346 -1.855 1.00 0.00 C ATOM 553 CG1 ILE A 34 -0.728 8.217 -1.085 1.00 0.00 C ATOM 554 CG2 ILE A 34 -2.724 8.825 -2.460 1.00 0.00 C ATOM 555 CD1 ILE A 34 -1.558 7.858 0.149 1.00 0.00 C ATOM 0 H ILE A 34 -0.287 7.798 -3.417 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.041 10.541 -3.605 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.636 10.170 -1.176 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.613 7.343 -1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.273 8.526 -0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.380 8.474 -1.663 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.217 9.628 -3.008 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.507 8.002 -3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.066 7.054 0.697 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.650 8.733 0.793 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.550 7.531 -0.162 1.00 0.00 H new ATOM 567 N GLY A 35 1.827 9.848 -2.332 1.00 0.00 N ATOM 568 CA GLY A 35 3.048 10.405 -1.768 1.00 0.00 C ATOM 569 C GLY A 35 3.681 11.425 -2.698 1.00 0.00 C ATOM 570 O GLY A 35 3.891 12.578 -2.321 1.00 0.00 O ATOM 0 H GLY A 35 1.919 8.896 -2.686 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.825 10.875 -0.810 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.758 9.602 -1.572 1.00 0.00 H new ATOM 574 N SER A 36 3.975 10.999 -3.917 1.00 0.00 N ATOM 575 CA SER A 36 4.571 11.894 -4.890 1.00 0.00 C ATOM 576 C SER A 36 3.573 12.980 -5.233 1.00 0.00 C ATOM 577 O SER A 36 3.939 14.091 -5.616 1.00 0.00 O ATOM 578 CB SER A 36 4.960 11.123 -6.152 1.00 0.00 C ATOM 579 OG SER A 36 6.125 10.353 -5.892 1.00 0.00 O ATOM 0 H SER A 36 3.812 10.049 -4.251 1.00 0.00 H new ATOM 0 HA SER A 36 5.472 12.340 -4.469 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.142 10.473 -6.461 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.144 11.816 -6.973 1.00 0.00 H new ATOM 0 HG SER A 36 6.376 9.856 -6.699 1.00 0.00 H new ATOM 585 N ILE A 37 2.301 12.639 -5.077 1.00 0.00 N ATOM 586 CA ILE A 37 1.228 13.588 -5.358 1.00 0.00 C ATOM 587 C ILE A 37 1.132 14.612 -4.234 1.00 0.00 C ATOM 588 O ILE A 37 0.884 15.794 -4.471 1.00 0.00 O ATOM 589 CB ILE A 37 -0.100 12.847 -5.512 1.00 0.00 C ATOM 590 CG1 ILE A 37 -0.275 12.411 -6.971 1.00 0.00 C ATOM 591 CG2 ILE A 37 -1.260 13.763 -5.110 1.00 0.00 C ATOM 592 CD1 ILE A 37 -0.342 13.644 -7.878 1.00 0.00 C ATOM 0 H ILE A 37 1.987 11.722 -4.761 1.00 0.00 H new ATOM 0 HA ILE A 37 1.449 14.108 -6.290 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.097 11.970 -4.865 1.00 0.00 H new ATOM 0 HG12 ILE A 37 0.556 11.772 -7.271 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.185 11.821 -7.077 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.203 13.227 -5.223 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.139 14.069 -4.071 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.265 14.645 -5.750 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.466 13.328 -8.914 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.188 14.266 -7.585 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.580 14.217 -7.782 1.00 0.00 H new ATOM 604 N TYR A 38 1.330 14.142 -3.007 1.00 0.00 N ATOM 605 CA TYR A 38 1.265 15.014 -1.838 1.00 0.00 C ATOM 606 C TYR A 38 2.062 16.295 -2.076 1.00 0.00 C ATOM 607 O TYR A 38 1.700 17.362 -1.579 1.00 0.00 O ATOM 608 CB TYR A 38 1.825 14.284 -0.616 1.00 0.00 C ATOM 609 CG TYR A 38 0.940 14.547 0.579 1.00 0.00 C ATOM 610 CD1 TYR A 38 -0.209 13.773 0.783 1.00 0.00 C ATOM 611 CD2 TYR A 38 1.270 15.561 1.486 1.00 0.00 C ATOM 612 CE1 TYR A 38 -1.028 14.014 1.892 1.00 0.00 C ATOM 613 CE2 TYR A 38 0.451 15.803 2.595 1.00 0.00 C ATOM 614 CZ TYR A 38 -0.697 15.029 2.799 1.00 0.00 C ATOM 615 OH TYR A 38 -1.505 15.266 3.893 1.00 0.00 O ATOM 0 H TYR A 38 1.536 13.166 -2.796 1.00 0.00 H new ATOM 0 HA TYR A 38 0.222 15.278 -1.662 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.880 13.213 -0.813 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.841 14.623 -0.411 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.463 12.990 0.084 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.157 16.157 1.330 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.915 13.418 2.048 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.705 16.587 3.293 1.00 0.00 H new ATOM 0 HH TYR A 38 -1.133 16.003 4.421 1.00 0.00 H new ATOM 625 N LEU A 39 3.149 16.180 -2.833 1.00 0.00 N ATOM 626 CA LEU A 39 3.991 17.336 -3.126 1.00 0.00 C ATOM 627 C LEU A 39 3.142 18.533 -3.540 1.00 0.00 C ATOM 628 O LEU A 39 3.381 19.658 -3.100 1.00 0.00 O ATOM 629 CB LEU A 39 4.973 16.996 -4.247 1.00 0.00 C ATOM 630 CG LEU A 39 6.165 16.231 -3.669 1.00 0.00 C ATOM 631 CD1 LEU A 39 5.661 15.018 -2.885 1.00 0.00 C ATOM 632 CD2 LEU A 39 7.072 15.761 -4.813 1.00 0.00 C ATOM 0 H LEU A 39 3.466 15.306 -3.252 1.00 0.00 H new ATOM 0 HA LEU A 39 4.543 17.594 -2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.477 16.395 -5.009 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.315 17.909 -4.734 1.00 0.00 H new ATOM 0 HG LEU A 39 6.729 16.884 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.510 14.473 -2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.016 15.352 -2.073 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.098 14.363 -3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.922 15.216 -4.403 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.509 15.107 -5.479 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.431 16.626 -5.371 1.00 0.00 H new