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+ 151:sc=0.000845 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc=0.000352 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=-0.00625 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0163 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -1.01 K(o=-1,f=-0.26) USER MOD Single : A 24 THR OG1 : rot -33:sc= 0.0888 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.076 0.287 -0.285 1.00 74.33 N ATOM 2 CA SER A 1 2.182 0.101 -1.218 1.00 21.34 C ATOM 3 C SER A 1 2.078 -1.251 -1.918 1.00 71.34 C ATOM 4 O SER A 1 2.312 -2.295 -1.310 1.00 70.12 O ATOM 5 CB SER A 1 3.519 0.207 -0.484 1.00 22.10 C ATOM 6 OG SER A 1 3.666 1.476 0.130 1.00 13.30 O ATOM 0 H1 SER A 1 1.380 0.903 0.496 1.00 74.33 H new ATOM 0 H2 SER A 1 0.274 0.726 -0.780 1.00 74.33 H new ATOM 0 H3 SER A 1 0.784 -0.636 0.096 1.00 74.33 H new ATOM 0 HA SER A 1 2.127 0.887 -1.971 1.00 21.34 H new ATOM 0 HB2 SER A 1 3.585 -0.576 0.272 1.00 22.10 H new ATOM 0 HB3 SER A 1 4.337 0.042 -1.186 1.00 22.10 H new ATOM 0 HG SER A 1 4.528 1.517 0.594 1.00 13.30 H new ATOM 12 N GLU A 2 1.726 -1.221 -3.199 1.00 3.21 N ATOM 13 CA GLU A 2 1.592 -2.444 -3.982 1.00 22.02 C ATOM 14 C GLU A 2 2.798 -2.641 -4.896 1.00 22.14 C ATOM 15 O GLU A 2 2.725 -3.357 -5.895 1.00 43.34 O ATOM 16 CB GLU A 2 0.309 -2.403 -4.816 1.00 41.25 C ATOM 17 CG GLU A 2 -0.938 -2.106 -4.001 1.00 33.42 C ATOM 18 CD GLU A 2 -2.199 -2.104 -4.843 1.00 20.34 C ATOM 19 OE1 GLU A 2 -2.109 -1.768 -6.043 1.00 20.24 O ATOM 20 OE2 GLU A 2 -3.274 -2.437 -4.303 1.00 22.03 O1- ATOM 0 H GLU A 2 1.529 -0.364 -3.716 1.00 3.21 H new ATOM 0 HA GLU A 2 1.542 -3.284 -3.289 1.00 22.02 H new ATOM 0 HB2 GLU A 2 0.414 -1.645 -5.592 1.00 41.25 H new ATOM 0 HB3 GLU A 2 0.183 -3.361 -5.321 1.00 41.25 H new ATOM 0 HG2 GLU A 2 -1.035 -2.849 -3.209 1.00 33.42 H new ATOM 0 HG3 GLU A 2 -0.828 -1.136 -3.516 1.00 33.42 H new ATOM 27 N CYS A 3 3.909 -2.002 -4.544 1.00 72.21 N ATOM 28 CA CYS A 3 5.132 -2.105 -5.331 1.00 23.32 C ATOM 29 C CYS A 3 6.304 -2.548 -4.458 1.00 52.45 C ATOM 30 O CYS A 3 6.213 -2.544 -3.231 1.00 31.55 O ATOM 31 CB CYS A 3 5.454 -0.763 -5.991 1.00 3.33 C ATOM 32 SG CYS A 3 5.213 0.678 -4.904 1.00 44.42 S ATOM 0 H CYS A 3 3.987 -1.407 -3.719 1.00 72.21 H new ATOM 0 HA CYS A 3 4.973 -2.855 -6.106 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.489 -0.778 -6.333 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.828 -0.646 -6.876 1.00 3.33 H new ATOM 37 N ARG A 4 7.402 -2.930 -5.102 1.00 40.53 N ATOM 38 CA ARG A 4 8.592 -3.377 -4.386 1.00 34.14 C ATOM 39 C ARG A 4 9.441 -2.187 -3.946 1.00 32.42 C ATOM 40 O ARG A 4 9.716 -1.283 -4.736 1.00 71.00 O ATOM 41 CB ARG A 4 9.422 -4.312 -5.266 1.00 55.34 C ATOM 42 CG ARG A 4 8.591 -5.342 -6.014 1.00 2.03 C ATOM 43 CD ARG A 4 9.441 -6.143 -6.987 1.00 4.40 C ATOM 44 NE ARG A 4 9.805 -7.451 -6.448 1.00 40.22 N ATOM 45 CZ ARG A 4 8.943 -8.449 -6.294 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.672 -8.290 -6.638 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.352 -9.609 -5.797 1.00 72.40 N ATOM 0 H ARG A 4 7.493 -2.939 -6.118 1.00 40.53 H new ATOM 0 HA ARG A 4 8.268 -3.919 -3.497 1.00 34.14 H new ATOM 0 HB2 ARG A 4 9.982 -3.717 -5.987 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.152 -4.829 -4.644 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.118 -6.017 -5.301 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.790 -4.840 -6.557 1.00 2.03 H new ATOM 0 HD2 ARG A 4 8.895 -6.275 -7.921 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.346 -5.584 -7.223 1.00 4.40 H new ATOM 0 HE ARG A 4 10.775 -7.606 -6.175 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.355 -7.400 -7.022 1.00 63.31 H new ATOM 0 HH12 ARG A 4 7.011 -9.058 -6.519 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.329 -9.735 -5.533 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.689 -10.375 -5.679 1.00 72.40 H new ATOM 61 N TYR A 5 9.850 -2.194 -2.683 1.00 12.35 N ATOM 62 CA TYR A 5 10.665 -1.115 -2.137 1.00 0.42 C ATOM 63 C TYR A 5 12.009 -1.031 -2.855 1.00 21.55 C ATOM 64 O TYR A 5 12.360 -1.908 -3.646 1.00 40.25 O ATOM 65 CB TYR A 5 10.887 -1.323 -0.638 1.00 44.45 C ATOM 66 CG TYR A 5 9.960 -0.504 0.231 1.00 32.11 C ATOM 67 CD1 TYR A 5 9.037 -1.118 1.067 1.00 2.41 C ATOM 68 CD2 TYR A 5 10.007 0.884 0.215 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.188 -0.373 1.864 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.163 1.638 1.007 1.00 50.21 C ATOM 71 CZ TYR A 5 8.255 1.004 1.829 1.00 45.44 C ATOM 72 OH TYR A 5 7.411 1.750 2.619 1.00 23.13 O ATOM 0 H TYR A 5 9.631 -2.935 -2.017 1.00 12.35 H new ATOM 0 HA TYR A 5 10.131 -0.177 -2.291 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.754 -2.379 -0.403 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.919 -1.070 -0.394 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.981 -2.196 1.095 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.716 1.383 -0.428 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.477 -0.866 2.510 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.214 2.717 0.983 1.00 50.21 H new ATOM 0 HH TYR A 5 7.587 2.703 2.477 1.00 23.13 H new ATOM 82 N LEU A 6 12.756 0.030 -2.573 1.00 32.24 N ATOM 83 CA LEU A 6 14.063 0.231 -3.191 1.00 72.41 C ATOM 84 C LEU A 6 14.861 -1.069 -3.212 1.00 64.43 C ATOM 85 O LEU A 6 14.900 -1.802 -2.223 1.00 61.20 O ATOM 86 CB LEU A 6 14.844 1.309 -2.438 1.00 2.51 C ATOM 87 CG LEU A 6 15.937 2.026 -3.234 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.363 3.231 -3.963 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.074 2.447 -2.316 1.00 52.12 C ATOM 0 H LEU A 6 12.480 0.764 -1.921 1.00 32.24 H new ATOM 0 HA LEU A 6 13.905 0.556 -4.219 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.137 2.056 -2.076 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.302 0.852 -1.561 1.00 2.51 H new ATOM 0 HG LEU A 6 16.333 1.334 -3.977 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.155 3.728 -4.523 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.583 2.903 -4.650 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.939 3.927 -3.239 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.843 2.955 -2.898 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.692 3.123 -1.550 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.503 1.565 -1.840 1.00 52.12 H new ATOM 101 N PHE A 7 15.497 -1.348 -4.345 1.00 41.05 N ATOM 102 CA PHE A 7 16.295 -2.559 -4.495 1.00 52.12 C ATOM 103 C PHE A 7 15.437 -3.804 -4.293 1.00 40.21 C ATOM 104 O PHE A 7 15.835 -4.741 -3.602 1.00 5.32 O ATOM 105 CB PHE A 7 17.455 -2.558 -3.497 1.00 60.43 C ATOM 106 CG PHE A 7 18.482 -1.498 -3.773 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.580 -0.380 -2.959 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.350 -1.618 -4.847 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.525 0.597 -3.210 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.296 -0.645 -5.103 1.00 13.15 C ATOM 111 CZ PHE A 7 20.383 0.465 -4.284 1.00 61.30 C ATOM 0 H PHE A 7 15.475 -0.752 -5.172 1.00 41.05 H new ATOM 0 HA PHE A 7 16.697 -2.576 -5.508 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.059 -2.416 -2.492 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.939 -3.535 -3.514 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.910 -0.271 -2.119 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.286 -2.483 -5.491 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.592 1.462 -2.567 1.00 3.14 H new ATOM 0 HE2 PHE A 7 20.967 -0.751 -5.942 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.121 1.228 -4.484 1.00 61.30 H new ATOM 121 N GLY A 8 14.255 -3.806 -4.903 1.00 5.35 N ATOM 122 CA GLY A 8 13.359 -4.941 -4.778 1.00 71.54 C ATOM 123 C GLY A 8 13.651 -6.026 -5.794 1.00 51.24 C ATOM 124 O GLY A 8 12.986 -7.061 -5.818 1.00 35.43 O ATOM 0 H GLY A 8 13.903 -3.043 -5.481 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.442 -5.356 -3.774 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.330 -4.602 -4.899 1.00 71.54 H new ATOM 128 N GLY A 9 14.651 -5.791 -6.639 1.00 52.05 N ATOM 129 CA GLY A 9 15.012 -6.765 -7.651 1.00 44.25 C ATOM 130 C GLY A 9 13.966 -6.882 -8.743 1.00 50.22 C ATOM 131 O GLY A 9 13.525 -7.982 -9.076 1.00 4.32 O ATOM 0 H GLY A 9 15.217 -4.943 -6.640 1.00 52.05 H new ATOM 0 HA2 GLY A 9 15.967 -6.485 -8.096 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.152 -7.738 -7.181 1.00 44.25 H new ATOM 135 N CYS A 10 13.566 -5.744 -9.301 1.00 42.55 N ATOM 136 CA CYS A 10 12.564 -5.722 -10.359 1.00 13.14 C ATOM 137 C CYS A 10 13.209 -5.952 -11.723 1.00 3.32 C ATOM 138 O CYS A 10 14.427 -6.093 -11.832 1.00 4.52 O ATOM 139 CB CYS A 10 11.817 -4.387 -10.355 1.00 72.22 C ATOM 140 SG CYS A 10 12.817 -2.973 -10.919 1.00 32.34 S ATOM 0 H CYS A 10 13.921 -4.825 -9.038 1.00 42.55 H new ATOM 0 HA CYS A 10 11.855 -6.528 -10.171 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.937 -4.473 -10.993 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.460 -4.186 -9.345 1.00 72.22 H new ATOM 145 N LYS A 11 12.382 -5.987 -12.763 1.00 62.05 N ATOM 146 CA LYS A 11 12.869 -6.199 -14.122 1.00 32.33 C ATOM 147 C LYS A 11 12.320 -5.137 -15.067 1.00 12.44 C ATOM 148 O LYS A 11 13.012 -4.688 -15.983 1.00 12.21 O ATOM 149 CB LYS A 11 12.474 -7.592 -14.616 1.00 32.25 C ATOM 150 CG LYS A 11 12.843 -8.707 -13.654 1.00 34.31 C ATOM 151 CD LYS A 11 14.349 -8.896 -13.571 1.00 51.32 C ATOM 152 CE LYS A 11 14.719 -9.981 -12.571 1.00 2.34 C ATOM 153 NZ LYS A 11 16.193 -10.188 -12.499 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.371 -5.871 -12.691 1.00 62.05 H new ATOM 0 HA LYS A 11 13.956 -6.121 -14.109 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.398 -7.615 -14.790 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.956 -7.778 -15.576 1.00 32.25 H new ATOM 0 HG2 LYS A 11 12.449 -8.480 -12.664 1.00 34.31 H new ATOM 0 HG3 LYS A 11 12.376 -9.637 -13.977 1.00 34.31 H new ATOM 0 HD2 LYS A 11 14.739 -9.158 -14.555 1.00 51.32 H new ATOM 0 HD3 LYS A 11 14.820 -7.956 -13.281 1.00 51.32 H new ATOM 0 HE2 LYS A 11 14.341 -9.711 -11.585 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.234 -10.916 -12.853 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 16.405 -10.935 -11.807 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 16.550 -10.471 -13.434 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 16.654 -9.303 -12.206 1.00 12.24 H new ATOM 167 N THR A 12 11.072 -4.736 -14.841 1.00 33.34 N ATOM 168 CA THR A 12 10.431 -3.727 -15.674 1.00 74.44 C ATOM 169 C THR A 12 9.703 -2.694 -14.821 1.00 61.32 C ATOM 170 O THR A 12 9.457 -2.913 -13.635 1.00 33.41 O ATOM 171 CB THR A 12 9.430 -4.362 -16.656 1.00 12.12 C ATOM 172 OG1 THR A 12 8.526 -5.219 -15.949 1.00 74.21 O ATOM 173 CG2 THR A 12 10.155 -5.158 -17.730 1.00 74.35 C ATOM 0 H THR A 12 10.486 -5.095 -14.088 1.00 33.34 H new ATOM 0 HA THR A 12 11.222 -3.236 -16.241 1.00 74.44 H new ATOM 0 HB THR A 12 8.869 -3.560 -17.137 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.892 -5.618 -16.581 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.426 -5.597 -18.412 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.820 -4.497 -18.286 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.739 -5.951 -17.263 1.00 74.35 H new ATOM 181 N THR A 13 9.359 -1.564 -15.433 1.00 12.45 N ATOM 182 CA THR A 13 8.660 -0.496 -14.729 1.00 60.12 C ATOM 183 C THR A 13 7.332 -0.988 -14.165 1.00 14.34 C ATOM 184 O THR A 13 6.899 -0.547 -13.101 1.00 4.41 O ATOM 185 CB THR A 13 8.396 0.707 -15.654 1.00 4.15 C ATOM 186 OG1 THR A 13 9.505 0.895 -16.541 1.00 13.34 O ATOM 187 CG2 THR A 13 8.170 1.974 -14.843 1.00 74.33 C ATOM 0 H THR A 13 9.553 -1.366 -16.414 1.00 12.45 H new ATOM 0 HA THR A 13 9.306 -0.181 -13.910 1.00 60.12 H new ATOM 0 HB THR A 13 7.497 0.500 -16.234 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.329 1.660 -17.127 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.986 2.810 -15.518 1.00 74.33 H new ATOM 0 HG22 THR A 13 7.308 1.839 -14.189 1.00 74.33 H new ATOM 0 HG23 THR A 13 9.054 2.183 -14.240 1.00 74.33 H new ATOM 195 N ALA A 14 6.692 -1.905 -14.882 1.00 74.14 N ATOM 196 CA ALA A 14 5.415 -2.458 -14.450 1.00 31.12 C ATOM 197 C ALA A 14 5.558 -3.200 -13.125 1.00 2.23 C ATOM 198 O ALA A 14 4.594 -3.334 -12.370 1.00 20.44 O ATOM 199 CB ALA A 14 4.852 -3.385 -15.518 1.00 54.25 C ATOM 0 H ALA A 14 7.037 -2.281 -15.765 1.00 74.14 H new ATOM 0 HA ALA A 14 4.721 -1.631 -14.300 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.898 -3.791 -15.181 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.703 -2.827 -16.442 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.551 -4.202 -15.696 1.00 54.25 H new ATOM 205 N ASP A 15 6.765 -3.682 -12.850 1.00 51.31 N ATOM 206 CA ASP A 15 7.033 -4.410 -11.616 1.00 42.14 C ATOM 207 C ASP A 15 6.909 -3.491 -10.405 1.00 72.54 C ATOM 208 O ASP A 15 6.581 -3.938 -9.305 1.00 75.32 O ATOM 209 CB ASP A 15 8.431 -5.030 -11.658 1.00 54.21 C ATOM 210 CG ASP A 15 8.583 -6.038 -12.782 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.676 -6.629 -12.904 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.609 -6.233 -13.539 1.00 3.21 O1- ATOM 0 H ASP A 15 7.573 -3.582 -13.465 1.00 51.31 H new ATOM 0 HA ASP A 15 6.293 -5.205 -11.525 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.172 -4.240 -11.779 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.638 -5.518 -10.706 1.00 54.21 H new ATOM 217 N CYS A 16 7.174 -2.206 -10.613 1.00 35.42 N ATOM 218 CA CYS A 16 7.093 -1.224 -9.539 1.00 2.32 C ATOM 219 C CYS A 16 5.938 -0.254 -9.775 1.00 74.44 C ATOM 220 O CYS A 16 5.299 -0.276 -10.826 1.00 24.54 O ATOM 221 CB CYS A 16 8.409 -0.451 -9.426 1.00 62.30 C ATOM 222 SG CYS A 16 9.896 -1.477 -9.658 1.00 35.11 S ATOM 0 H CYS A 16 7.447 -1.820 -11.517 1.00 35.42 H new ATOM 0 HA CYS A 16 6.912 -1.757 -8.606 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.413 0.349 -10.167 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.457 0.023 -8.445 1.00 62.30 H new ATOM 227 N CYS A 17 5.678 0.598 -8.788 1.00 13.54 N ATOM 228 CA CYS A 17 4.602 1.576 -8.886 1.00 70.01 C ATOM 229 C CYS A 17 5.121 2.903 -9.432 1.00 72.34 C ATOM 230 O CYS A 17 6.327 3.089 -9.601 1.00 23.21 O ATOM 231 CB CYS A 17 3.956 1.793 -7.516 1.00 42.31 C ATOM 232 SG CYS A 17 5.121 2.315 -6.218 1.00 12.11 S ATOM 0 H CYS A 17 6.198 0.630 -7.911 1.00 13.54 H new ATOM 0 HA CYS A 17 3.853 1.188 -9.576 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.173 2.546 -7.611 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.472 0.868 -7.204 1.00 42.31 H new ATOM 237 N LYS A 18 4.203 3.824 -9.705 1.00 24.14 N ATOM 238 CA LYS A 18 4.566 5.135 -10.230 1.00 34.03 C ATOM 239 C LYS A 18 5.645 5.786 -9.369 1.00 73.31 C ATOM 240 O LYS A 18 6.598 6.369 -9.887 1.00 12.41 O ATOM 241 CB LYS A 18 3.334 6.041 -10.293 1.00 30.01 C ATOM 242 CG LYS A 18 2.611 6.177 -8.966 1.00 32.43 C ATOM 243 CD LYS A 18 1.166 6.609 -9.159 1.00 21.22 C ATOM 244 CE LYS A 18 0.515 6.984 -7.836 1.00 4.12 C ATOM 245 NZ LYS A 18 -0.950 7.204 -7.984 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.201 3.686 -9.571 1.00 24.14 H new ATOM 0 HA LYS A 18 4.961 4.999 -11.237 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.638 7.030 -10.634 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.641 5.646 -11.036 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.639 5.225 -8.436 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.129 6.905 -8.341 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.127 7.460 -9.839 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.603 5.801 -9.627 1.00 21.22 H new ATOM 0 HE2 LYS A 18 0.692 6.194 -7.107 1.00 4.12 H new ATOM 0 HE3 LYS A 18 0.981 7.889 -7.445 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -1.358 7.458 -7.062 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 -1.119 7.975 -8.661 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 -1.398 6.333 -8.333 1.00 52.51 H new ATOM 259 N HIS A 19 5.489 5.681 -8.053 1.00 24.55 N ATOM 260 CA HIS A 19 6.452 6.258 -7.122 1.00 30.43 C ATOM 261 C HIS A 19 7.867 5.785 -7.441 1.00 24.03 C ATOM 262 O HIS A 19 8.838 6.513 -7.227 1.00 24.22 O ATOM 263 CB HIS A 19 6.089 5.884 -5.684 1.00 23.21 C ATOM 264 CG HIS A 19 4.694 6.270 -5.299 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.043 5.746 -4.202 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.825 7.137 -5.871 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.834 6.272 -4.117 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.678 7.121 -5.116 1.00 51.34 N ATOM 0 H HIS A 19 4.706 5.202 -7.608 1.00 24.55 H new ATOM 0 HA HIS A 19 6.418 7.342 -7.228 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.208 4.808 -5.556 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.791 6.366 -5.004 1.00 23.21 H new ATOM 0 HD2 HIS A 19 4.001 7.730 -6.756 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.098 6.046 -3.359 1.00 25.42 H new ATOM 0 HE2 HIS A 19 1.841 7.675 -5.298 1.00 51.34 H new ATOM 276 N LEU A 20 7.976 4.565 -7.953 1.00 31.24 N ATOM 277 CA LEU A 20 9.274 3.995 -8.301 1.00 22.12 C ATOM 278 C LEU A 20 9.471 3.974 -9.813 1.00 64.53 C ATOM 279 O LEU A 20 8.534 4.209 -10.575 1.00 3.21 O ATOM 280 CB LEU A 20 9.397 2.578 -7.739 1.00 62.02 C ATOM 281 CG LEU A 20 9.049 2.410 -6.259 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.437 1.041 -6.007 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.284 2.612 -5.393 1.00 14.21 C ATOM 0 H LEU A 20 7.183 3.951 -8.137 1.00 31.24 H new ATOM 0 HA LEU A 20 10.049 4.622 -7.861 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.751 1.921 -8.320 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.420 2.236 -7.892 1.00 62.02 H new ATOM 0 HG LEU A 20 8.314 3.169 -5.990 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.196 0.939 -4.949 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.528 0.935 -6.598 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.148 0.266 -6.293 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.017 2.489 -4.344 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.042 1.877 -5.663 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.679 3.615 -5.551 1.00 14.21 H new ATOM 295 N GLY A 21 10.697 3.688 -10.242 1.00 44.12 N ATOM 296 CA GLY A 21 10.994 3.638 -11.661 1.00 63.11 C ATOM 297 C GLY A 21 12.002 2.559 -12.005 1.00 44.30 C ATOM 298 O GLY A 21 13.204 2.819 -12.067 1.00 41.21 O ATOM 0 H GLY A 21 11.490 3.490 -9.631 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.073 3.460 -12.216 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.378 4.606 -11.983 1.00 63.11 H new ATOM 302 N CYS A 22 11.512 1.344 -12.229 1.00 14.24 N ATOM 303 CA CYS A 22 12.378 0.220 -12.566 1.00 43.20 C ATOM 304 C CYS A 22 13.321 0.584 -13.709 1.00 1.04 C ATOM 305 O CYS A 22 12.881 0.871 -14.823 1.00 35.31 O ATOM 306 CB CYS A 22 11.538 -0.999 -12.951 1.00 21.13 C ATOM 307 SG CYS A 22 12.430 -2.583 -12.829 1.00 22.12 S ATOM 0 H CYS A 22 10.520 1.113 -12.183 1.00 14.24 H new ATOM 0 HA CYS A 22 12.977 -0.022 -11.688 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.658 -1.039 -12.308 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.181 -0.873 -13.973 1.00 21.13 H new ATOM 312 N ARG A 23 14.619 0.570 -13.425 1.00 62.52 N ATOM 313 CA ARG A 23 15.625 0.900 -14.428 1.00 60.32 C ATOM 314 C ARG A 23 16.083 -0.352 -15.170 1.00 33.44 C ATOM 315 O ARG A 23 16.182 -1.432 -14.586 1.00 1.02 O ATOM 316 CB ARG A 23 16.825 1.586 -13.772 1.00 32.15 C ATOM 317 CG ARG A 23 16.585 3.051 -13.444 1.00 4.34 C ATOM 318 CD ARG A 23 17.826 3.698 -12.849 1.00 32.31 C ATOM 319 NE ARG A 23 18.750 4.162 -13.880 1.00 33.20 N ATOM 320 CZ ARG A 23 19.682 5.084 -13.668 1.00 51.15 C ATOM 321 NH1 ARG A 23 19.815 5.636 -12.471 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 20.486 5.455 -14.658 1.00 61.52 N ATOM 0 H ARG A 23 14.999 0.334 -12.508 1.00 62.52 H new ATOM 0 HA ARG A 23 15.174 1.583 -15.148 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.080 1.054 -12.855 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.686 1.507 -14.436 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.293 3.585 -14.348 1.00 4.34 H new ATOM 0 HG3 ARG A 23 15.756 3.137 -12.742 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.531 4.539 -12.222 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.334 2.982 -12.203 1.00 32.31 H new ATOM 0 HE ARG A 23 18.676 3.756 -14.813 1.00 33.20 H new ATOM 0 HH11 ARG A 23 19.200 5.353 -11.708 1.00 55.32 H new ATOM 0 HH12 ARG A 23 20.532 6.344 -12.313 1.00 55.32 H new ATOM 0 HH21 ARG A 23 20.387 5.032 -15.581 1.00 61.52 H new ATOM 0 HH22 ARG A 23 21.202 6.163 -14.495 1.00 61.52 H new ATOM 336 N THR A 24 16.362 -0.200 -16.460 1.00 72.10 N ATOM 337 CA THR A 24 16.808 -1.318 -17.283 1.00 2.31 C ATOM 338 C THR A 24 18.307 -1.552 -17.127 1.00 22.43 C ATOM 339 O THR A 24 18.817 -2.619 -17.467 1.00 74.32 O ATOM 340 CB THR A 24 16.489 -1.083 -18.771 1.00 23.21 C ATOM 341 OG1 THR A 24 16.711 -2.286 -19.515 1.00 73.23 O ATOM 342 CG2 THR A 24 17.347 0.037 -19.340 1.00 15.22 C ATOM 0 H THR A 24 16.287 0.687 -16.958 1.00 72.10 H new ATOM 0 HA THR A 24 16.267 -2.199 -16.938 1.00 2.31 H new ATOM 0 HB THR A 24 15.442 -0.793 -18.853 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.451 -2.787 -19.113 1.00 73.23 H new ATOM 0 HG21 THR A 24 17.103 0.184 -20.392 1.00 15.22 H new ATOM 0 HG22 THR A 24 17.154 0.958 -18.791 1.00 15.22 H new ATOM 0 HG23 THR A 24 18.400 -0.228 -19.245 1.00 15.22 H new ATOM 350 N ASP A 25 19.007 -0.547 -16.611 1.00 33.45 N ATOM 351 CA ASP A 25 20.448 -0.644 -16.408 1.00 42.45 C ATOM 352 C ASP A 25 20.766 -1.148 -15.005 1.00 55.24 C ATOM 353 O ASP A 25 21.681 -1.949 -14.814 1.00 14.42 O ATOM 354 CB ASP A 25 21.108 0.716 -16.638 1.00 32.54 C ATOM 355 CG ASP A 25 22.537 0.590 -17.130 1.00 51.25 C ATOM 356 OD1 ASP A 25 22.960 1.435 -17.947 1.00 44.14 O ATOM 357 OD2 ASP A 25 23.232 -0.354 -16.699 1.00 51.32 O1- ATOM 0 H ASP A 25 18.600 0.344 -16.326 1.00 33.45 H new ATOM 0 HA ASP A 25 20.845 -1.359 -17.129 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.525 1.281 -17.365 1.00 32.54 H new ATOM 0 HB3 ASP A 25 21.096 1.285 -15.708 1.00 32.54 H new ATOM 362 N LEU A 26 20.006 -0.672 -14.024 1.00 23.44 N ATOM 363 CA LEU A 26 20.208 -1.074 -12.636 1.00 4.31 C ATOM 364 C LEU A 26 19.310 -2.252 -12.275 1.00 43.31 C ATOM 365 O LEU A 26 19.675 -3.094 -11.453 1.00 43.41 O ATOM 366 CB LEU A 26 19.928 0.102 -11.699 1.00 25.33 C ATOM 367 CG LEU A 26 21.019 1.169 -11.615 1.00 71.04 C ATOM 368 CD1 LEU A 26 20.784 2.256 -12.653 1.00 21.23 C ATOM 369 CD2 LEU A 26 21.074 1.767 -10.217 1.00 12.42 C ATOM 0 H LEU A 26 19.245 -0.008 -14.164 1.00 23.44 H new ATOM 0 HA LEU A 26 21.247 -1.384 -12.520 1.00 4.31 H new ATOM 0 HB2 LEU A 26 19.003 0.582 -12.018 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.755 -0.291 -10.697 1.00 25.33 H new ATOM 0 HG LEU A 26 21.979 0.697 -11.824 1.00 71.04 H new ATOM 0 HD11 LEU A 26 21.571 3.007 -12.578 1.00 21.23 H new ATOM 0 HD12 LEU A 26 20.796 1.816 -13.650 1.00 21.23 H new ATOM 0 HD13 LEU A 26 19.816 2.725 -12.476 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.856 2.525 -10.176 1.00 12.42 H new ATOM 0 HD22 LEU A 26 20.114 2.224 -9.979 1.00 12.42 H new ATOM 0 HD23 LEU A 26 21.291 0.981 -9.493 1.00 12.42 H new ATOM 381 N TYR A 27 18.136 -2.307 -12.894 1.00 73.34 N ATOM 382 CA TYR A 27 17.186 -3.383 -12.638 1.00 72.31 C ATOM 383 C TYR A 27 16.718 -3.361 -11.185 1.00 54.13 C ATOM 384 O TYR A 27 16.840 -4.353 -10.466 1.00 15.25 O ATOM 385 CB TYR A 27 17.819 -4.738 -12.960 1.00 1.11 C ATOM 386 CG TYR A 27 17.485 -5.247 -14.344 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.442 -4.382 -15.431 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.214 -6.591 -14.566 1.00 12.34 C ATOM 389 CE1 TYR A 27 17.138 -4.842 -16.699 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.912 -7.060 -15.829 1.00 42.54 C ATOM 391 CZ TYR A 27 16.874 -6.182 -16.892 1.00 63.21 C ATOM 392 OH TYR A 27 16.570 -6.646 -18.152 1.00 60.14 O ATOM 0 H TYR A 27 17.819 -1.619 -13.577 1.00 73.34 H new ATOM 0 HA TYR A 27 16.321 -3.231 -13.283 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.902 -4.656 -12.863 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.487 -5.469 -12.223 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.650 -3.333 -15.283 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.240 -7.281 -13.736 1.00 12.34 H new ATOM 0 HE1 TYR A 27 17.107 -4.156 -17.533 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.707 -8.109 -15.984 1.00 42.54 H new ATOM 0 HH TYR A 27 16.412 -7.612 -18.115 1.00 60.14 H new ATOM 402 N TYR A 28 16.180 -2.223 -10.762 1.00 44.13 N ATOM 403 CA TYR A 28 15.694 -2.069 -9.396 1.00 64.20 C ATOM 404 C TYR A 28 14.736 -0.885 -9.289 1.00 63.44 C ATOM 405 O TYR A 28 14.877 0.108 -10.002 1.00 14.52 O ATOM 406 CB TYR A 28 16.867 -1.879 -8.433 1.00 20.12 C ATOM 407 CG TYR A 28 17.290 -0.437 -8.271 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.660 0.328 -9.370 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.318 0.163 -7.017 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.048 1.646 -9.227 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.704 1.481 -6.864 1.00 35.23 C ATOM 412 CZ TYR A 28 18.068 2.217 -7.972 1.00 55.23 C ATOM 413 OH TYR A 28 18.452 3.531 -7.825 1.00 44.20 O ATOM 0 H TYR A 28 16.069 -1.394 -11.345 1.00 44.13 H new ATOM 0 HA TYR A 28 15.154 -2.976 -9.125 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.594 -2.280 -7.457 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.717 -2.460 -8.790 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.644 -0.116 -10.354 1.00 65.01 H new ATOM 0 HD2 TYR A 28 17.033 -0.411 -6.148 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.334 2.225 -10.092 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.721 1.932 -5.883 1.00 35.23 H new ATOM 0 HH TYR A 28 18.410 3.780 -6.878 1.00 44.20 H new ATOM 423 N CYS A 29 13.763 -1.001 -8.391 1.00 4.53 N ATOM 424 CA CYS A 29 12.781 0.059 -8.188 1.00 34.50 C ATOM 425 C CYS A 29 13.434 1.297 -7.581 1.00 63.11 C ATOM 426 O CYS A 29 13.932 1.261 -6.456 1.00 31.01 O ATOM 427 CB CYS A 29 11.652 -0.433 -7.279 1.00 62.03 C ATOM 428 SG CYS A 29 10.755 -1.881 -7.924 1.00 2.52 S ATOM 0 H CYS A 29 13.633 -1.817 -7.793 1.00 4.53 H new ATOM 0 HA CYS A 29 12.367 0.328 -9.160 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.068 -0.682 -6.303 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.943 0.381 -7.125 1.00 62.03 H new ATOM 433 N ALA A 30 13.429 2.391 -8.336 1.00 72.35 N ATOM 434 CA ALA A 30 14.019 3.641 -7.873 1.00 12.11 C ATOM 435 C ALA A 30 12.953 4.574 -7.308 1.00 32.10 C ATOM 436 O ALA A 30 12.232 5.233 -8.055 1.00 51.21 O ATOM 437 CB ALA A 30 14.771 4.322 -9.008 1.00 11.34 C ATOM 0 H ALA A 30 13.023 2.437 -9.271 1.00 72.35 H new ATOM 0 HA ALA A 30 14.723 3.408 -7.074 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.206 5.254 -8.648 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.564 3.665 -9.365 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.082 4.535 -9.825 1.00 11.34 H new ATOM 443 N TRP A 31 12.861 4.623 -5.984 1.00 42.21 N ATOM 444 CA TRP A 31 11.881 5.475 -5.317 1.00 13.52 C ATOM 445 C TRP A 31 12.182 6.949 -5.570 1.00 54.02 C ATOM 446 O TRP A 31 13.178 7.481 -5.080 1.00 54.21 O ATOM 447 CB TRP A 31 11.869 5.195 -3.814 1.00 3.31 C ATOM 448 CG TRP A 31 10.832 5.981 -3.071 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.866 7.316 -2.786 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.610 5.481 -2.518 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.738 7.677 -2.088 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.952 6.570 -1.912 1.00 15.00 C ATOM 453 CE3 TRP A 31 9.008 4.222 -2.477 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.723 6.433 -1.272 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.788 4.087 -1.842 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.155 5.188 -1.247 1.00 42.20 C ATOM 0 H TRP A 31 13.452 4.084 -5.351 1.00 42.21 H new ATOM 0 HA TRP A 31 10.898 5.247 -5.729 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.694 4.132 -3.651 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.852 5.423 -3.401 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.662 7.989 -3.068 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.522 8.617 -1.755 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.487 3.369 -2.933 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.235 7.279 -0.812 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.314 3.117 -1.803 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.201 5.051 -0.760 1.00 42.20 H new ATOM 467 N ASP A 32 11.315 7.603 -6.335 1.00 74.03 N ATOM 468 CA ASP A 32 11.488 9.016 -6.650 1.00 75.23 C ATOM 469 C ASP A 32 10.138 9.692 -6.872 1.00 71.44 C ATOM 470 O ASP A 32 9.813 10.682 -6.217 1.00 22.11 O ATOM 471 CB ASP A 32 12.364 9.180 -7.893 1.00 3.31 C ATOM 472 CG ASP A 32 12.874 10.598 -8.058 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.469 11.471 -7.263 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.680 10.834 -8.982 1.00 24.24 O1- ATOM 0 H ASP A 32 10.485 7.177 -6.748 1.00 74.03 H new ATOM 0 HA ASP A 32 11.980 9.494 -5.803 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.211 8.497 -7.830 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.792 8.897 -8.777 1.00 3.31 H new ATOM 479 N GLY A 33 9.356 9.150 -7.800 1.00 33.45 N ATOM 480 CA GLY A 33 8.050 9.715 -8.092 1.00 61.24 C ATOM 481 C GLY A 33 8.094 10.717 -9.228 1.00 25.24 C ATOM 482 O GLY A 33 7.082 10.971 -9.881 1.00 71.11 O ATOM 0 H GLY A 33 9.602 8.330 -8.355 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.358 8.912 -8.346 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.659 10.201 -7.198 1.00 61.24 H new ATOM 486 N THR A 34 9.270 11.290 -9.464 1.00 63.52 N ATOM 487 CA THR A 34 9.440 12.273 -10.527 1.00 13.13 C ATOM 488 C THR A 34 10.428 11.781 -11.578 1.00 62.52 C ATOM 489 O THR A 34 11.391 11.083 -11.261 1.00 61.05 O ATOM 490 CB THR A 34 9.932 13.623 -9.969 1.00 40.20 C ATOM 491 OG1 THR A 34 11.018 13.411 -9.061 1.00 44.04 O ATOM 492 CG2 THR A 34 8.806 14.358 -9.259 1.00 75.33 C ATOM 0 H THR A 34 10.118 11.091 -8.934 1.00 63.52 H new ATOM 0 HA THR A 34 8.462 12.412 -10.988 1.00 13.13 H new ATOM 0 HB THR A 34 10.272 14.234 -10.805 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.326 14.274 -8.712 1.00 44.04 H new ATOM 0 HG21 THR A 34 9.177 15.308 -8.874 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.993 14.544 -9.961 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.439 13.750 -8.432 1.00 75.33 H new ATOM 500 N PHE A 35 10.182 12.147 -12.832 1.00 24.34 N ATOM 501 CA PHE A 35 11.051 11.741 -13.931 1.00 43.45 C ATOM 502 C PHE A 35 11.021 12.772 -15.056 1.00 21.20 C ATOM 503 O PHE A 35 9.962 13.079 -15.601 1.00 3.31 O ATOM 504 CB PHE A 35 10.625 10.372 -14.467 1.00 21.53 C ATOM 505 CG PHE A 35 11.286 9.221 -13.764 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.667 9.132 -13.702 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.526 8.229 -13.166 1.00 4.44 C ATOM 508 CE1 PHE A 35 13.279 8.074 -13.056 1.00 11.21 C ATOM 509 CE2 PHE A 35 11.132 7.170 -12.518 1.00 53.12 C ATOM 510 CZ PHE A 35 12.511 7.091 -12.464 1.00 30.32 C ATOM 0 H PHE A 35 9.389 12.724 -13.112 1.00 24.34 H new ATOM 0 HA PHE A 35 12.070 11.673 -13.550 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.544 10.273 -14.371 1.00 21.53 H new ATOM 0 HB3 PHE A 35 10.857 10.319 -15.531 1.00 21.53 H new ATOM 0 HD1 PHE A 35 13.273 9.898 -14.164 1.00 14.44 H new ATOM 0 HD2 PHE A 35 9.448 8.284 -13.207 1.00 4.44 H new ATOM 0 HE1 PHE A 35 14.357 8.016 -13.014 1.00 11.21 H new ATOM 0 HE2 PHE A 35 10.528 6.404 -12.054 1.00 53.12 H new ATOM 0 HZ PHE A 35 12.986 6.263 -11.960 1.00 30.32 H new TER 520 PHE A 35