USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 244 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -63:sc= 0.634 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0155 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0278 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HE2:sc= -0.992 X(o=-0.99,f=-0.57) USER MOD Single : A 24 THR OG1 : rot -33:sc= 0.0967 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 45:sc= 0.0776 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.912 0.928 -1.462 1.00 74.33 N ATOM 2 CA SER A 1 2.070 0.089 -1.176 1.00 21.34 C ATOM 3 C SER A 1 1.948 -1.263 -1.871 1.00 71.34 C ATOM 4 O SER A 1 2.045 -2.311 -1.233 1.00 70.12 O ATOM 5 CB SER A 1 2.219 -0.112 0.334 1.00 22.10 C ATOM 6 OG SER A 1 3.335 -0.932 0.632 1.00 13.30 O ATOM 0 H1 SER A 1 1.018 1.843 -0.978 1.00 74.33 H new ATOM 0 H2 SER A 1 0.842 1.085 -2.488 1.00 74.33 H new ATOM 0 H3 SER A 1 0.049 0.456 -1.124 1.00 74.33 H new ATOM 0 HA SER A 1 2.957 0.594 -1.558 1.00 21.34 H new ATOM 0 HB2 SER A 1 2.334 0.855 0.823 1.00 22.10 H new ATOM 0 HB3 SER A 1 1.313 -0.566 0.735 1.00 22.10 H new ATOM 0 HG SER A 1 3.200 -1.822 0.244 1.00 13.30 H new ATOM 12 N GLU A 2 1.733 -1.230 -3.182 1.00 3.21 N ATOM 13 CA GLU A 2 1.596 -2.453 -3.965 1.00 22.02 C ATOM 14 C GLU A 2 2.801 -2.651 -4.880 1.00 22.14 C ATOM 15 O GLU A 2 2.724 -3.367 -5.880 1.00 43.34 O ATOM 16 CB GLU A 2 0.311 -2.413 -4.794 1.00 41.25 C ATOM 17 CG GLU A 2 0.163 -1.150 -5.626 1.00 33.42 C ATOM 18 CD GLU A 2 -0.743 -1.343 -6.826 1.00 20.34 C ATOM 19 OE1 GLU A 2 -0.842 -0.413 -7.653 1.00 20.24 O ATOM 20 OE2 GLU A 2 -1.355 -2.427 -6.937 1.00 22.03 O1- ATOM 0 H GLU A 2 1.650 -0.370 -3.724 1.00 3.21 H new ATOM 0 HA GLU A 2 1.546 -3.294 -3.273 1.00 22.02 H new ATOM 0 HB2 GLU A 2 0.288 -3.279 -5.456 1.00 41.25 H new ATOM 0 HB3 GLU A 2 -0.546 -2.500 -4.126 1.00 41.25 H new ATOM 0 HG2 GLU A 2 -0.235 -0.352 -5.000 1.00 33.42 H new ATOM 0 HG3 GLU A 2 1.147 -0.827 -5.967 1.00 33.42 H new ATOM 27 N CYS A 3 3.912 -2.012 -4.532 1.00 72.21 N ATOM 28 CA CYS A 3 5.134 -2.115 -5.322 1.00 23.32 C ATOM 29 C CYS A 3 6.307 -2.561 -4.453 1.00 52.45 C ATOM 30 O CYS A 3 6.218 -2.559 -3.226 1.00 31.55 O ATOM 31 CB CYS A 3 5.454 -0.773 -5.982 1.00 3.33 C ATOM 32 SG CYS A 3 5.218 0.667 -4.891 1.00 44.42 S ATOM 0 H CYS A 3 3.992 -1.417 -3.708 1.00 72.21 H new ATOM 0 HA CYS A 3 4.974 -2.864 -6.098 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.487 -0.788 -6.328 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.824 -0.654 -6.864 1.00 3.33 H new ATOM 37 N ARG A 4 7.404 -2.940 -5.099 1.00 40.53 N ATOM 38 CA ARG A 4 8.594 -3.389 -4.388 1.00 34.14 C ATOM 39 C ARG A 4 9.445 -2.201 -3.949 1.00 32.42 C ATOM 40 O ARG A 4 9.732 -1.304 -4.742 1.00 71.00 O ATOM 41 CB ARG A 4 9.421 -4.325 -5.271 1.00 55.34 C ATOM 42 CG ARG A 4 8.587 -5.353 -6.017 1.00 2.03 C ATOM 43 CD ARG A 4 9.434 -6.155 -6.992 1.00 4.40 C ATOM 44 NE ARG A 4 9.785 -7.469 -6.459 1.00 40.22 N ATOM 45 CZ ARG A 4 8.946 -8.499 -6.430 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.715 -8.368 -6.902 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.341 -9.663 -5.930 1.00 72.40 N ATOM 0 H ARG A 4 7.493 -2.945 -6.115 1.00 40.53 H new ATOM 0 HA ARG A 4 8.272 -3.932 -3.499 1.00 34.14 H new ATOM 0 HB2 ARG A 4 9.980 -3.730 -5.993 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.152 -4.844 -4.651 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.115 -6.028 -5.303 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.786 -4.850 -6.558 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.891 -6.277 -7.929 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.345 -5.602 -7.221 1.00 4.40 H new ATOM 0 HE ARG A 4 10.726 -7.603 -6.089 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.409 -7.475 -7.289 1.00 63.31 H new ATOM 0 HH12 ARG A 4 7.073 -9.160 -6.879 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.289 -9.767 -5.568 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.697 -10.453 -5.908 1.00 72.40 H new ATOM 61 N TYR A 5 9.845 -2.201 -2.682 1.00 12.35 N ATOM 62 CA TYR A 5 10.661 -1.123 -2.138 1.00 0.42 C ATOM 63 C TYR A 5 12.004 -1.039 -2.858 1.00 21.55 C ATOM 64 O TYR A 5 12.353 -1.916 -3.648 1.00 40.25 O ATOM 65 CB TYR A 5 10.885 -1.331 -0.639 1.00 44.45 C ATOM 66 CG TYR A 5 9.956 -0.514 0.231 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.035 -1.132 1.069 1.00 2.41 C ATOM 68 CD2 TYR A 5 10.001 0.874 0.216 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.184 -0.390 1.864 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.155 1.624 1.010 1.00 50.21 C ATOM 71 CZ TYR A 5 8.248 0.988 1.832 1.00 45.44 C ATOM 72 OH TYR A 5 7.403 1.730 2.625 1.00 23.13 O ATOM 0 H TYR A 5 9.617 -2.936 -2.013 1.00 12.35 H new ATOM 0 HA TYR A 5 10.128 -0.185 -2.292 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.754 -2.387 -0.404 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.916 -1.075 -0.395 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.984 -2.210 1.099 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.709 1.375 -0.427 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.472 -0.886 2.507 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.204 2.703 0.987 1.00 50.21 H new ATOM 0 HH TYR A 5 7.577 2.684 2.485 1.00 23.13 H new ATOM 82 N LEU A 6 12.752 0.023 -2.577 1.00 32.24 N ATOM 83 CA LEU A 6 14.057 0.224 -3.196 1.00 72.41 C ATOM 84 C LEU A 6 14.856 -1.076 -3.216 1.00 64.43 C ATOM 85 O LEU A 6 14.895 -1.808 -2.227 1.00 61.20 O ATOM 86 CB LEU A 6 14.838 1.304 -2.447 1.00 2.51 C ATOM 87 CG LEU A 6 15.940 2.008 -3.240 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.375 3.201 -3.995 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.066 2.446 -2.316 1.00 52.12 C ATOM 0 H LEU A 6 12.477 0.757 -1.925 1.00 32.24 H new ATOM 0 HA LEU A 6 13.898 0.547 -4.225 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.132 2.057 -2.097 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.287 0.852 -1.562 1.00 2.51 H new ATOM 0 HG LEU A 6 16.345 1.303 -3.965 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.173 3.690 -4.553 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.604 2.862 -4.686 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.942 3.908 -3.287 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.841 2.945 -2.898 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.675 3.134 -1.567 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.490 1.573 -1.820 1.00 52.12 H new ATOM 101 N PHE A 7 15.493 -1.355 -4.348 1.00 41.05 N ATOM 102 CA PHE A 7 16.292 -2.566 -4.497 1.00 52.12 C ATOM 103 C PHE A 7 15.435 -3.812 -4.297 1.00 40.21 C ATOM 104 O PHE A 7 15.836 -4.751 -3.611 1.00 5.32 O ATOM 105 CB PHE A 7 17.450 -2.564 -3.496 1.00 60.43 C ATOM 106 CG PHE A 7 18.471 -1.494 -3.763 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.586 -0.402 -2.919 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.315 -1.582 -4.859 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.524 0.583 -3.163 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.256 -0.600 -5.107 1.00 13.15 C ATOM 111 CZ PHE A 7 20.361 0.483 -4.257 1.00 61.30 C ATOM 0 H PHE A 7 15.472 -0.759 -5.176 1.00 41.05 H new ATOM 0 HA PHE A 7 16.695 -2.583 -5.510 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.051 -2.431 -2.491 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.941 -3.537 -3.518 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.936 -0.319 -2.061 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.237 -2.427 -5.527 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.603 1.431 -2.498 1.00 3.14 H new ATOM 0 HE2 PHE A 7 20.908 -0.680 -5.964 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.096 1.251 -4.447 1.00 61.30 H new ATOM 121 N GLY A 8 14.250 -3.811 -4.900 1.00 5.35 N ATOM 122 CA GLY A 8 13.353 -4.945 -4.776 1.00 71.54 C ATOM 123 C GLY A 8 13.647 -6.030 -5.792 1.00 51.24 C ATOM 124 O GLY A 8 12.981 -7.065 -5.817 1.00 35.43 O ATOM 0 H GLY A 8 13.895 -3.045 -5.472 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.434 -5.360 -3.772 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.324 -4.606 -4.898 1.00 71.54 H new ATOM 128 N GLY A 9 14.647 -5.794 -6.636 1.00 52.05 N ATOM 129 CA GLY A 9 15.008 -6.768 -7.649 1.00 44.25 C ATOM 130 C GLY A 9 13.962 -6.885 -8.741 1.00 50.22 C ATOM 131 O GLY A 9 13.521 -7.984 -9.073 1.00 4.32 O ATOM 0 H GLY A 9 15.213 -4.946 -6.636 1.00 52.05 H new ATOM 0 HA2 GLY A 9 15.963 -6.488 -8.094 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.148 -7.741 -7.179 1.00 44.25 H new ATOM 135 N CYS A 10 13.563 -5.747 -9.299 1.00 42.55 N ATOM 136 CA CYS A 10 12.561 -5.724 -10.358 1.00 13.14 C ATOM 137 C CYS A 10 13.206 -5.955 -11.721 1.00 3.32 C ATOM 138 O CYS A 10 14.423 -6.103 -11.829 1.00 4.52 O ATOM 139 CB CYS A 10 11.814 -4.388 -10.353 1.00 72.22 C ATOM 140 SG CYS A 10 12.816 -2.975 -10.917 1.00 32.34 S ATOM 0 H CYS A 10 13.919 -4.828 -9.035 1.00 42.55 H new ATOM 0 HA CYS A 10 11.851 -6.530 -10.171 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.934 -4.473 -10.991 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.457 -4.187 -9.343 1.00 72.22 H new ATOM 145 N LYS A 11 12.380 -5.983 -12.763 1.00 62.05 N ATOM 146 CA LYS A 11 12.867 -6.195 -14.120 1.00 32.33 C ATOM 147 C LYS A 11 12.317 -5.131 -15.066 1.00 12.44 C ATOM 148 O LYS A 11 13.008 -4.681 -15.981 1.00 12.21 O ATOM 149 CB LYS A 11 12.472 -7.587 -14.616 1.00 32.25 C ATOM 150 CG LYS A 11 13.139 -8.717 -13.850 1.00 34.31 C ATOM 151 CD LYS A 11 13.416 -9.911 -14.747 1.00 51.32 C ATOM 152 CE LYS A 11 12.129 -10.495 -15.310 1.00 2.34 C ATOM 153 NZ LYS A 11 12.349 -11.836 -15.922 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.370 -5.861 -12.692 1.00 62.05 H new ATOM 0 HA LYS A 11 13.954 -6.118 -14.105 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.390 -7.697 -14.541 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.729 -7.674 -15.672 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.074 -8.362 -13.417 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.500 -9.023 -13.022 1.00 34.31 H new ATOM 0 HD2 LYS A 11 14.069 -9.609 -15.566 1.00 51.32 H new ATOM 0 HD3 LYS A 11 13.948 -10.677 -14.182 1.00 51.32 H new ATOM 0 HE2 LYS A 11 11.388 -10.576 -14.514 1.00 2.34 H new ATOM 0 HE3 LYS A 11 11.720 -9.817 -16.059 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 11.448 -12.200 -16.294 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 13.037 -11.755 -16.698 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 12.716 -12.490 -15.202 1.00 12.24 H new ATOM 167 N THR A 12 11.069 -4.734 -14.841 1.00 33.34 N ATOM 168 CA THR A 12 10.426 -3.724 -15.673 1.00 74.44 C ATOM 169 C THR A 12 9.701 -2.690 -14.821 1.00 61.32 C ATOM 170 O THR A 12 9.456 -2.908 -13.634 1.00 33.41 O ATOM 171 CB THR A 12 9.423 -4.360 -16.653 1.00 12.12 C ATOM 172 OG1 THR A 12 8.459 -5.137 -15.933 1.00 74.21 O ATOM 173 CG2 THR A 12 10.139 -5.242 -17.666 1.00 74.35 C ATOM 0 H THR A 12 10.483 -5.097 -14.089 1.00 33.34 H new ATOM 0 HA THR A 12 11.216 -3.233 -16.241 1.00 74.44 H new ATOM 0 HB THR A 12 8.915 -3.558 -17.189 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.824 -5.537 -16.564 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.409 -5.680 -18.347 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.850 -4.641 -18.233 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.671 -6.037 -17.144 1.00 74.35 H new ATOM 181 N THR A 13 9.357 -1.561 -15.433 1.00 12.45 N ATOM 182 CA THR A 13 8.660 -0.492 -14.730 1.00 60.12 C ATOM 183 C THR A 13 7.332 -0.981 -14.165 1.00 14.34 C ATOM 184 O THR A 13 6.899 -0.539 -13.100 1.00 4.41 O ATOM 185 CB THR A 13 8.399 0.712 -15.656 1.00 4.15 C ATOM 186 OG1 THR A 13 9.471 0.850 -16.595 1.00 13.34 O ATOM 187 CG2 THR A 13 8.256 1.994 -14.849 1.00 74.33 C ATOM 0 H THR A 13 9.550 -1.364 -16.415 1.00 12.45 H new ATOM 0 HA THR A 13 9.307 -0.178 -13.911 1.00 60.12 H new ATOM 0 HB THR A 13 7.468 0.534 -16.193 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.296 1.616 -17.181 1.00 13.34 H new ATOM 0 HG21 THR A 13 8.072 2.830 -15.524 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.420 1.896 -14.156 1.00 74.33 H new ATOM 0 HG23 THR A 13 9.173 2.175 -14.288 1.00 74.33 H new ATOM 195 N ALA A 14 6.690 -1.896 -14.882 1.00 74.14 N ATOM 196 CA ALA A 14 5.412 -2.447 -14.448 1.00 31.12 C ATOM 197 C ALA A 14 5.555 -3.193 -13.127 1.00 2.23 C ATOM 198 O ALA A 14 4.592 -3.328 -12.371 1.00 20.44 O ATOM 199 CB ALA A 14 4.845 -3.369 -15.518 1.00 54.25 C ATOM 0 H ALA A 14 7.033 -2.272 -15.766 1.00 74.14 H new ATOM 0 HA ALA A 14 4.721 -1.618 -14.293 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.891 -3.774 -15.181 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.696 -2.808 -16.440 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.542 -4.187 -15.700 1.00 54.25 H new ATOM 205 N ASP A 15 6.762 -3.676 -12.853 1.00 51.31 N ATOM 206 CA ASP A 15 7.031 -4.408 -11.621 1.00 42.14 C ATOM 207 C ASP A 15 6.906 -3.493 -10.407 1.00 72.54 C ATOM 208 O ASP A 15 6.579 -3.943 -9.308 1.00 75.32 O ATOM 209 CB ASP A 15 8.428 -5.028 -11.667 1.00 54.21 C ATOM 210 CG ASP A 15 8.582 -6.028 -12.796 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.680 -6.609 -12.930 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.603 -6.230 -13.545 1.00 3.21 O1- ATOM 0 H ASP A 15 7.570 -3.574 -13.468 1.00 51.31 H new ATOM 0 HA ASP A 15 6.292 -5.204 -11.531 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.169 -4.237 -11.783 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.634 -5.522 -10.718 1.00 54.21 H new ATOM 217 N CYS A 16 7.171 -2.208 -10.611 1.00 35.42 N ATOM 218 CA CYS A 16 7.091 -1.228 -9.534 1.00 2.32 C ATOM 219 C CYS A 16 5.936 -0.258 -9.766 1.00 74.44 C ATOM 220 O CYS A 16 5.295 -0.278 -10.817 1.00 24.54 O ATOM 221 CB CYS A 16 8.406 -0.456 -9.420 1.00 62.30 C ATOM 222 SG CYS A 16 9.893 -1.480 -9.654 1.00 35.11 S ATOM 0 H CYS A 16 7.444 -1.820 -11.514 1.00 35.42 H new ATOM 0 HA CYS A 16 6.911 -1.763 -8.602 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.410 0.345 -10.159 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.454 0.016 -8.439 1.00 62.30 H new ATOM 227 N CYS A 17 5.677 0.591 -8.778 1.00 13.54 N ATOM 228 CA CYS A 17 4.600 1.570 -8.872 1.00 70.01 C ATOM 229 C CYS A 17 5.119 2.898 -9.417 1.00 72.34 C ATOM 230 O CYS A 17 6.323 3.084 -9.588 1.00 23.21 O ATOM 231 CB CYS A 17 3.956 1.785 -7.501 1.00 42.31 C ATOM 232 SG CYS A 17 5.125 2.307 -6.205 1.00 12.11 S ATOM 0 H CYS A 17 6.198 0.621 -7.902 1.00 13.54 H new ATOM 0 HA CYS A 17 3.849 1.183 -9.561 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.173 2.537 -7.593 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.473 0.859 -7.189 1.00 42.31 H new ATOM 237 N LYS A 18 4.200 3.819 -9.689 1.00 24.14 N ATOM 238 CA LYS A 18 4.562 5.130 -10.212 1.00 34.03 C ATOM 239 C LYS A 18 5.642 5.781 -9.352 1.00 73.31 C ATOM 240 O LYS A 18 6.595 6.363 -9.871 1.00 12.41 O ATOM 241 CB LYS A 18 3.330 6.036 -10.273 1.00 30.01 C ATOM 242 CG LYS A 18 2.613 6.177 -8.942 1.00 32.43 C ATOM 243 CD LYS A 18 1.167 6.603 -9.130 1.00 21.22 C ATOM 244 CE LYS A 18 0.616 7.278 -7.883 1.00 4.12 C ATOM 245 NZ LYS A 18 -0.481 8.232 -8.206 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.198 3.681 -9.555 1.00 24.14 H new ATOM 0 HA LYS A 18 4.957 4.994 -11.219 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.633 7.024 -10.620 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.633 5.639 -11.011 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.647 5.228 -8.407 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.132 6.910 -8.324 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.095 7.286 -9.976 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.559 5.731 -9.372 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.246 6.519 -7.193 1.00 4.12 H new ATOM 0 HE3 LYS A 18 1.420 7.808 -7.372 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -0.829 8.671 -7.330 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -0.122 8.971 -8.844 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.259 7.722 -8.670 1.00 52.51 H new ATOM 259 N HIS A 19 5.487 5.676 -8.037 1.00 24.55 N ATOM 260 CA HIS A 19 6.450 6.252 -7.105 1.00 30.43 C ATOM 261 C HIS A 19 7.866 5.779 -7.425 1.00 24.03 C ATOM 262 O HIS A 19 8.837 6.506 -7.211 1.00 24.22 O ATOM 263 CB HIS A 19 6.089 5.877 -5.668 1.00 23.21 C ATOM 264 CG HIS A 19 4.695 6.264 -5.280 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.045 5.737 -4.184 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.827 7.133 -5.849 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.836 6.264 -4.097 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.680 7.115 -5.095 1.00 51.34 N ATOM 0 H HIS A 19 4.704 5.197 -7.592 1.00 24.55 H new ATOM 0 HA HIS A 19 6.415 7.336 -7.210 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.207 4.801 -5.542 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.793 6.357 -4.988 1.00 23.21 H new ATOM 0 HD1 HIS A 19 4.436 5.048 -3.541 1.00 2.41 H new ATOM 0 HD2 HIS A 19 4.004 7.729 -6.732 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.101 6.037 -3.339 1.00 25.42 H new ATOM 276 N LEU A 20 7.975 4.559 -7.939 1.00 31.24 N ATOM 277 CA LEU A 20 9.271 3.989 -8.289 1.00 22.12 C ATOM 278 C LEU A 20 9.467 3.969 -9.802 1.00 64.53 C ATOM 279 O LEU A 20 8.530 4.205 -10.563 1.00 3.21 O ATOM 280 CB LEU A 20 9.396 2.572 -7.728 1.00 62.02 C ATOM 281 CG LEU A 20 9.049 2.403 -6.249 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.438 1.032 -5.998 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.284 2.605 -5.385 1.00 14.21 C ATOM 0 H LEU A 20 7.181 3.945 -8.123 1.00 31.24 H new ATOM 0 HA LEU A 20 10.046 4.616 -7.849 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.750 1.914 -8.310 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.420 2.231 -7.882 1.00 62.02 H new ATOM 0 HG LEU A 20 8.314 3.161 -5.979 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.197 0.929 -4.940 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.528 0.925 -6.589 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.150 0.258 -6.285 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.018 2.481 -4.335 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.042 1.870 -5.656 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.678 3.609 -5.543 1.00 14.21 H new ATOM 295 N GLY A 21 10.692 3.683 -10.231 1.00 44.12 N ATOM 296 CA GLY A 21 10.989 3.635 -11.652 1.00 63.11 C ATOM 297 C GLY A 21 11.996 2.558 -11.998 1.00 44.30 C ATOM 298 O GLY A 21 13.198 2.818 -12.060 1.00 41.21 O ATOM 0 H GLY A 21 11.485 3.484 -9.621 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.068 3.458 -12.207 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.373 4.603 -11.973 1.00 63.11 H new ATOM 302 N CYS A 22 11.508 1.342 -12.221 1.00 14.24 N ATOM 303 CA CYS A 22 12.374 0.220 -12.561 1.00 43.20 C ATOM 304 C CYS A 22 13.316 0.586 -13.704 1.00 1.04 C ATOM 305 O CYS A 22 12.876 0.872 -14.817 1.00 35.31 O ATOM 306 CB CYS A 22 11.536 -1.001 -12.947 1.00 21.13 C ATOM 307 SG CYS A 22 12.429 -2.584 -12.826 1.00 22.12 S ATOM 0 H CYS A 22 10.516 1.109 -12.172 1.00 14.24 H new ATOM 0 HA CYS A 22 12.973 -0.022 -11.683 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.656 -1.042 -12.305 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.179 -0.875 -13.969 1.00 21.13 H new ATOM 312 N ARG A 23 14.615 0.573 -13.421 1.00 62.52 N ATOM 313 CA ARG A 23 15.618 0.904 -14.425 1.00 60.32 C ATOM 314 C ARG A 23 16.082 -0.348 -15.164 1.00 33.44 C ATOM 315 O ARG A 23 16.186 -1.426 -14.578 1.00 1.02 O ATOM 316 CB ARG A 23 16.817 1.596 -13.770 1.00 32.15 C ATOM 317 CG ARG A 23 16.595 3.076 -13.506 1.00 4.34 C ATOM 318 CD ARG A 23 17.894 3.776 -13.139 1.00 32.31 C ATOM 319 NE ARG A 23 18.794 3.896 -14.282 1.00 33.20 N ATOM 320 CZ ARG A 23 19.782 4.781 -14.351 1.00 51.15 C ATOM 321 NH1 ARG A 23 19.998 5.618 -13.345 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.559 4.829 -15.426 1.00 61.52 N ATOM 0 H ARG A 23 14.997 0.337 -12.505 1.00 62.52 H new ATOM 0 HA ARG A 23 15.163 1.583 -15.146 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.044 1.097 -12.828 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.690 1.477 -14.412 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.165 3.544 -14.391 1.00 4.34 H new ATOM 0 HG3 ARG A 23 15.873 3.199 -12.698 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.672 4.769 -12.747 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.391 3.222 -12.343 1.00 32.31 H new ATOM 0 HE ARG A 23 18.656 3.265 -15.072 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.405 5.583 -12.516 1.00 55.32 H new ATOM 0 HH12 ARG A 23 20.757 6.297 -13.400 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.398 4.186 -16.201 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.317 5.509 -15.477 1.00 61.52 H new ATOM 336 N THR A 24 16.359 -0.197 -16.456 1.00 72.10 N ATOM 337 CA THR A 24 16.809 -1.315 -17.276 1.00 2.31 C ATOM 338 C THR A 24 18.308 -1.541 -17.122 1.00 22.43 C ATOM 339 O THR A 24 18.824 -2.605 -17.466 1.00 74.32 O ATOM 340 CB THR A 24 16.486 -1.086 -18.765 1.00 23.21 C ATOM 341 OG1 THR A 24 16.720 -2.287 -19.508 1.00 73.23 O ATOM 342 CG2 THR A 24 17.333 0.042 -19.335 1.00 15.22 C ATOM 0 H THR A 24 16.280 0.688 -16.956 1.00 72.10 H new ATOM 0 HA THR A 24 16.273 -2.198 -16.928 1.00 2.31 H new ATOM 0 HB THR A 24 15.435 -0.808 -18.847 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.465 -2.781 -19.105 1.00 73.23 H new ATOM 0 HG21 THR A 24 17.088 0.185 -20.387 1.00 15.22 H new ATOM 0 HG22 THR A 24 17.130 0.962 -18.787 1.00 15.22 H new ATOM 0 HG23 THR A 24 18.389 -0.212 -19.240 1.00 15.22 H new ATOM 350 N ASP A 25 19.004 -0.534 -16.603 1.00 33.45 N ATOM 351 CA ASP A 25 20.445 -0.625 -16.403 1.00 42.45 C ATOM 352 C ASP A 25 20.767 -1.129 -15.000 1.00 55.24 C ATOM 353 O ASP A 25 21.688 -1.926 -14.811 1.00 14.42 O ATOM 354 CB ASP A 25 21.099 0.739 -16.629 1.00 32.54 C ATOM 355 CG ASP A 25 22.600 0.704 -16.417 1.00 51.25 C ATOM 356 OD1 ASP A 25 23.228 -0.310 -16.789 1.00 44.14 O ATOM 357 OD2 ASP A 25 23.145 1.691 -15.882 1.00 51.32 O1- ATOM 0 H ASP A 25 18.593 0.354 -16.314 1.00 33.45 H new ATOM 0 HA ASP A 25 20.844 -1.336 -17.127 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.886 1.077 -17.643 1.00 32.54 H new ATOM 0 HB3 ASP A 25 20.656 1.468 -15.950 1.00 32.54 H new ATOM 362 N LEU A 26 20.004 -0.662 -14.018 1.00 23.44 N ATOM 363 CA LEU A 26 20.209 -1.065 -12.632 1.00 4.31 C ATOM 364 C LEU A 26 19.314 -2.246 -12.270 1.00 43.31 C ATOM 365 O LEU A 26 19.678 -3.086 -11.447 1.00 43.41 O ATOM 366 CB LEU A 26 19.928 0.109 -11.691 1.00 25.33 C ATOM 367 CG LEU A 26 21.018 1.179 -11.610 1.00 71.04 C ATOM 368 CD1 LEU A 26 20.782 2.261 -12.652 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.070 1.781 -10.214 1.00 12.42 C ATOM 0 H LEU A 26 19.237 -0.004 -14.156 1.00 23.44 H new ATOM 0 HA LEU A 26 21.249 -1.372 -12.519 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.000 0.587 -12.005 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.759 -0.286 -10.689 1.00 25.33 H new ATOM 0 HG LEU A 26 21.979 0.709 -11.817 1.00 71.04 H new ATOM 0 HD11 LEU A 26 21.567 3.014 -12.579 1.00 21.23 H new ATOM 0 HD12 LEU A 26 20.796 1.817 -13.647 1.00 21.23 H new ATOM 0 HD13 LEU A 26 19.813 2.729 -12.477 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.851 2.540 -10.174 1.00 12.42 H new ATOM 0 HD22 LEU A 26 20.108 2.237 -9.978 1.00 12.42 H new ATOM 0 HD23 LEU A 26 21.288 0.998 -9.488 1.00 12.42 H new ATOM 381 N TYR A 27 18.141 -2.305 -12.891 1.00 73.34 N ATOM 382 CA TYR A 27 17.193 -3.382 -12.635 1.00 72.31 C ATOM 383 C TYR A 27 16.723 -3.361 -11.184 1.00 54.13 C ATOM 384 O TYR A 27 16.848 -4.352 -10.464 1.00 15.25 O ATOM 385 CB TYR A 27 17.828 -4.736 -12.956 1.00 1.11 C ATOM 386 CG TYR A 27 17.501 -5.245 -14.342 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.455 -4.379 -15.429 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.238 -6.590 -14.566 1.00 12.34 C ATOM 389 CE1 TYR A 27 17.156 -4.839 -16.696 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.939 -7.059 -15.830 1.00 42.54 C ATOM 391 CZ TYR A 27 16.899 -6.179 -16.892 1.00 63.21 C ATOM 392 OH TYR A 27 16.601 -6.643 -18.153 1.00 60.14 O ATOM 0 H TYR A 27 17.824 -1.619 -13.576 1.00 73.34 H new ATOM 0 HA TYR A 27 16.328 -3.231 -13.281 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.910 -4.654 -12.854 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.494 -5.468 -12.221 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.657 -3.329 -15.280 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.268 -7.282 -13.737 1.00 12.34 H new ATOM 0 HE1 TYR A 27 17.124 -4.153 -17.529 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.738 -8.108 -15.986 1.00 42.54 H new ATOM 0 HH TYR A 27 16.448 -7.610 -18.118 1.00 60.14 H new ATOM 402 N TYR A 28 16.181 -2.224 -10.762 1.00 44.13 N ATOM 403 CA TYR A 28 15.693 -2.071 -9.396 1.00 64.20 C ATOM 404 C TYR A 28 14.736 -0.887 -9.289 1.00 63.44 C ATOM 405 O TYR A 28 14.875 0.106 -10.003 1.00 14.52 O ATOM 406 CB TYR A 28 16.865 -1.881 -8.432 1.00 20.12 C ATOM 407 CG TYR A 28 17.287 -0.438 -8.268 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.658 0.327 -9.368 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.317 0.160 -7.015 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.045 1.644 -9.223 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.701 1.477 -6.861 1.00 35.23 C ATOM 412 CZ TYR A 28 18.065 2.215 -7.968 1.00 55.23 C ATOM 413 OH TYR A 28 18.451 3.529 -7.818 1.00 44.20 O ATOM 0 H TYR A 28 16.068 -1.395 -11.346 1.00 44.13 H new ATOM 0 HA TYR A 28 15.152 -2.978 -9.127 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.591 -2.284 -7.457 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.716 -2.461 -8.789 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.643 -0.117 -10.353 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.035 -0.415 -6.146 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.331 2.224 -10.088 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.716 1.927 -5.879 1.00 35.23 H new ATOM 0 HH TYR A 28 18.408 3.776 -6.871 1.00 44.20 H new ATOM 423 N CYS A 29 13.762 -1.002 -8.392 1.00 4.53 N ATOM 424 CA CYS A 29 12.780 0.056 -8.189 1.00 34.50 C ATOM 425 C CYS A 29 13.434 1.296 -7.585 1.00 63.11 C ATOM 426 O CYS A 29 13.931 1.263 -6.460 1.00 31.01 O ATOM 427 CB CYS A 29 11.652 -0.434 -7.279 1.00 62.03 C ATOM 428 SG CYS A 29 10.756 -1.883 -7.920 1.00 2.52 S ATOM 0 H CYS A 29 13.632 -1.818 -7.794 1.00 4.53 H new ATOM 0 HA CYS A 29 12.364 0.323 -9.160 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.069 -0.681 -6.303 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.943 0.380 -7.127 1.00 62.03 H new ATOM 433 N ALA A 30 13.427 2.390 -8.342 1.00 72.35 N ATOM 434 CA ALA A 30 14.016 3.640 -7.881 1.00 12.11 C ATOM 435 C ALA A 30 12.952 4.571 -7.313 1.00 32.10 C ATOM 436 O ALA A 30 12.227 5.231 -8.058 1.00 51.21 O ATOM 437 CB ALA A 30 14.764 4.321 -9.018 1.00 11.34 C ATOM 0 H ALA A 30 13.020 2.434 -9.276 1.00 72.35 H new ATOM 0 HA ALA A 30 14.722 3.409 -7.083 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.199 5.254 -8.660 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.557 3.665 -9.376 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.072 4.533 -9.833 1.00 11.34 H new ATOM 443 N TRP A 31 12.862 4.621 -5.988 1.00 42.21 N ATOM 444 CA TRP A 31 11.885 5.472 -5.319 1.00 13.52 C ATOM 445 C TRP A 31 12.181 6.945 -5.572 1.00 54.02 C ATOM 446 O TRP A 31 13.175 7.481 -5.081 1.00 54.21 O ATOM 447 CB TRP A 31 11.877 5.191 -3.816 1.00 3.31 C ATOM 448 CG TRP A 31 10.841 5.976 -3.070 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.874 7.311 -2.783 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.621 5.475 -2.514 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.748 7.669 -2.083 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.963 6.561 -1.905 1.00 15.00 C ATOM 453 CE3 TRP A 31 9.019 4.214 -2.472 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.735 6.422 -1.263 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.801 4.077 -1.835 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.169 5.177 -1.238 1.00 42.20 C ATOM 0 H TRP A 31 13.454 4.082 -5.356 1.00 42.21 H new ATOM 0 HA TRP A 31 10.901 5.244 -5.729 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.703 4.127 -3.654 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.861 5.419 -3.406 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.669 7.986 -3.065 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.531 8.608 -1.750 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.498 3.361 -2.930 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.247 7.267 -0.801 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.328 3.107 -1.796 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.216 5.039 -0.749 1.00 42.20 H new ATOM 467 N ASP A 32 11.315 7.596 -6.340 1.00 74.03 N ATOM 468 CA ASP A 32 11.485 9.009 -6.657 1.00 75.23 C ATOM 469 C ASP A 32 10.135 9.680 -6.888 1.00 71.44 C ATOM 470 O ASP A 32 9.804 10.671 -6.239 1.00 22.11 O ATOM 471 CB ASP A 32 12.369 9.174 -7.895 1.00 3.31 C ATOM 472 CG ASP A 32 12.894 10.587 -8.047 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.864 11.343 -7.052 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.338 10.939 -9.160 1.00 24.24 O1- ATOM 0 H ASP A 32 10.488 7.168 -6.755 1.00 74.03 H new ATOM 0 HA ASP A 32 11.970 9.491 -5.808 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.209 8.482 -7.833 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.799 8.904 -8.784 1.00 3.31 H new ATOM 479 N GLY A 33 9.360 9.134 -7.820 1.00 33.45 N ATOM 480 CA GLY A 33 8.054 9.694 -8.121 1.00 61.24 C ATOM 481 C GLY A 33 8.101 10.693 -9.259 1.00 25.24 C ATOM 482 O GLY A 33 7.092 10.943 -9.918 1.00 71.11 O ATOM 0 H GLY A 33 9.612 8.314 -8.372 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.367 8.888 -8.377 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.657 10.181 -7.230 1.00 61.24 H new ATOM 486 N THR A 34 9.277 11.270 -9.491 1.00 63.52 N ATOM 487 CA THR A 34 9.451 12.250 -10.556 1.00 13.13 C ATOM 488 C THR A 34 10.405 11.735 -11.627 1.00 62.52 C ATOM 489 O THR A 34 11.560 11.418 -11.342 1.00 61.05 O ATOM 490 CB THR A 34 9.986 13.586 -10.007 1.00 40.20 C ATOM 491 OG1 THR A 34 11.074 13.345 -9.108 1.00 44.04 O ATOM 492 CG2 THR A 34 8.887 14.354 -9.287 1.00 75.33 C ATOM 0 H THR A 34 10.123 11.075 -8.955 1.00 63.52 H new ATOM 0 HA THR A 34 8.468 12.414 -10.998 1.00 13.13 H new ATOM 0 HB THR A 34 10.336 14.185 -10.848 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.682 12.684 -9.500 1.00 44.04 H new ATOM 0 HG21 THR A 34 9.288 15.294 -8.908 1.00 75.33 H new ATOM 0 HG22 THR A 34 8.073 14.561 -9.981 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.512 13.758 -8.455 1.00 75.33 H new ATOM 500 N PHE A 35 9.916 11.655 -12.860 1.00 24.34 N ATOM 501 CA PHE A 35 10.727 11.178 -13.974 1.00 43.45 C ATOM 502 C PHE A 35 10.477 12.015 -15.226 1.00 21.20 C ATOM 503 O PHE A 35 9.347 12.414 -15.501 1.00 3.31 O ATOM 504 CB PHE A 35 10.421 9.707 -14.262 1.00 21.53 C ATOM 505 CG PHE A 35 10.872 8.777 -13.172 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.165 8.839 -12.679 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.000 7.840 -12.639 1.00 4.44 C ATOM 508 CE1 PHE A 35 12.582 7.984 -11.676 1.00 11.21 C ATOM 509 CE2 PHE A 35 10.412 6.982 -11.635 1.00 53.12 C ATOM 510 CZ PHE A 35 11.703 7.056 -11.153 1.00 30.32 C ATOM 0 H PHE A 35 8.962 11.914 -13.113 1.00 24.34 H new ATOM 0 HA PHE A 35 11.776 11.276 -13.695 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.347 9.589 -14.408 1.00 21.53 H new ATOM 0 HB3 PHE A 35 10.903 9.420 -15.196 1.00 21.53 H new ATOM 0 HD1 PHE A 35 12.856 9.564 -13.083 1.00 14.44 H new ATOM 0 HD2 PHE A 35 8.988 7.779 -13.012 1.00 4.44 H new ATOM 0 HE1 PHE A 35 13.594 8.042 -11.302 1.00 11.21 H new ATOM 0 HE2 PHE A 35 9.724 6.255 -11.229 1.00 53.12 H new ATOM 0 HZ PHE A 35 12.026 6.389 -10.367 1.00 30.32 H new TER 520 PHE A 35