USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 245 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 Set 1.1: A 22 SER OG : rot 160:sc= -0.0739 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.207 K(o=0.13,f=-0.85) USER MOD Single : A 1 GLU N :NH3+ 149:sc= 0.0138 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.147 F(o=-1.7,f=-0.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 33 THR OG1 : rot -42:sc= -0.675 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.177 -0.209 -0.135 1.00 23.34 N ATOM 2 CA GLU A 1 2.159 -0.042 -1.199 1.00 43.34 C ATOM 3 C GLU A 1 1.916 1.256 -1.964 1.00 44.33 C ATOM 4 O GLU A 1 0.906 1.930 -1.761 1.00 2.41 O ATOM 5 CB GLU A 1 2.109 -1.230 -2.162 1.00 22.55 C ATOM 6 CG GLU A 1 3.382 -2.060 -2.171 1.00 21.13 C ATOM 7 CD GLU A 1 3.231 -3.352 -2.950 1.00 35.44 C ATOM 8 OE1 GLU A 1 2.403 -3.389 -3.884 1.00 62.00 O ATOM 9 OE2 GLU A 1 3.940 -4.327 -2.624 1.00 63.20 O ATOM 0 H1 GLU A 1 0.998 -1.222 0.016 1.00 23.34 H new ATOM 0 H2 GLU A 1 1.541 0.213 0.743 1.00 23.34 H new ATOM 0 H3 GLU A 1 0.290 0.263 -0.404 1.00 23.34 H new ATOM 0 HA GLU A 1 3.147 0.004 -0.742 1.00 43.34 H new ATOM 0 HB2 GLU A 1 1.269 -1.871 -1.892 1.00 22.55 H new ATOM 0 HB3 GLU A 1 1.918 -0.862 -3.170 1.00 22.55 H new ATOM 0 HG2 GLU A 1 4.192 -1.472 -2.603 1.00 21.13 H new ATOM 0 HG3 GLU A 1 3.668 -2.290 -1.145 1.00 21.13 H new ATOM 16 N CYS A 2 2.850 1.601 -2.845 1.00 22.24 N ATOM 17 CA CYS A 2 2.740 2.818 -3.640 1.00 62.30 C ATOM 18 C CYS A 2 1.748 2.632 -4.784 1.00 61.44 C ATOM 19 O CYS A 2 1.590 1.529 -5.309 1.00 54.31 O ATOM 20 CB CYS A 2 4.109 3.214 -4.197 1.00 22.44 C ATOM 21 SG CYS A 2 4.710 2.131 -5.533 1.00 52.31 S ATOM 0 H CYS A 2 3.692 1.054 -3.026 1.00 22.24 H new ATOM 0 HA CYS A 2 2.375 3.614 -2.991 1.00 62.30 H new ATOM 0 HB2 CYS A 2 4.056 4.237 -4.569 1.00 22.44 H new ATOM 0 HB3 CYS A 2 4.835 3.208 -3.384 1.00 22.44 H new ATOM 26 N ARG A 3 1.083 3.717 -5.166 1.00 41.21 N ATOM 27 CA ARG A 3 0.106 3.674 -6.247 1.00 60.02 C ATOM 28 C ARG A 3 0.725 4.147 -7.559 1.00 64.01 C ATOM 29 O ARG A 3 1.730 4.859 -7.562 1.00 11.11 O ATOM 30 CB ARG A 3 -1.107 4.540 -5.902 1.00 2.00 C ATOM 31 CG ARG A 3 -1.756 4.178 -4.576 1.00 73.13 C ATOM 32 CD ARG A 3 -3.207 3.761 -4.762 1.00 63.31 C ATOM 33 NE ARG A 3 -3.345 2.681 -5.736 1.00 32.25 N ATOM 34 CZ ARG A 3 -3.036 1.415 -5.478 1.00 31.23 C ATOM 35 NH1 ARG A 3 -2.574 1.072 -4.283 1.00 60.13 N ATOM 36 NH2 ARG A 3 -3.190 0.489 -6.416 1.00 23.14 N ATOM 0 H ARG A 3 1.203 4.637 -4.743 1.00 41.21 H new ATOM 0 HA ARG A 3 -0.217 2.640 -6.369 1.00 60.02 H new ATOM 0 HB2 ARG A 3 -0.800 5.585 -5.873 1.00 2.00 H new ATOM 0 HB3 ARG A 3 -1.847 4.447 -6.697 1.00 2.00 H new ATOM 0 HG2 ARG A 3 -1.200 3.366 -4.107 1.00 73.13 H new ATOM 0 HG3 ARG A 3 -1.705 5.031 -3.900 1.00 73.13 H new ATOM 0 HD2 ARG A 3 -3.618 3.441 -3.805 1.00 63.31 H new ATOM 0 HD3 ARG A 3 -3.792 4.621 -5.088 1.00 63.31 H new ATOM 0 HE ARG A 3 -3.698 2.912 -6.665 1.00 32.25 H new ATOM 0 HH11 ARG A 3 -2.455 1.781 -3.559 1.00 60.13 H new ATOM 0 HH12 ARG A 3 -2.338 0.099 -4.088 1.00 60.13 H new ATOM 0 HH21 ARG A 3 -3.546 0.749 -7.336 1.00 23.14 H new ATOM 0 HH22 ARG A 3 -2.952 -0.483 -6.217 1.00 23.14 H new ATOM 50 N TYR A 4 0.120 3.746 -8.671 1.00 41.14 N ATOM 51 CA TYR A 4 0.614 4.126 -9.990 1.00 14.23 C ATOM 52 C TYR A 4 -0.210 5.272 -10.570 1.00 42.00 C ATOM 53 O TYR A 4 -1.067 5.840 -9.893 1.00 42.01 O ATOM 54 CB TYR A 4 0.576 2.926 -10.937 1.00 23.21 C ATOM 55 CG TYR A 4 -0.800 2.320 -11.092 1.00 72.43 C ATOM 56 CD1 TYR A 4 -1.240 1.316 -10.238 1.00 3.33 C ATOM 57 CD2 TYR A 4 -1.662 2.751 -12.094 1.00 4.24 C ATOM 58 CE1 TYR A 4 -2.496 0.759 -10.377 1.00 11.23 C ATOM 59 CE2 TYR A 4 -2.920 2.201 -12.239 1.00 74.11 C ATOM 60 CZ TYR A 4 -3.333 1.205 -11.379 1.00 22.14 C ATOM 61 OH TYR A 4 -4.586 0.654 -11.519 1.00 63.54 O ATOM 0 H TYR A 4 -0.713 3.158 -8.686 1.00 41.14 H new ATOM 0 HA TYR A 4 1.645 4.462 -9.881 1.00 14.23 H new ATOM 0 HB2 TYR A 4 0.940 3.235 -11.917 1.00 23.21 H new ATOM 0 HB3 TYR A 4 1.261 2.162 -10.569 1.00 23.21 H new ATOM 0 HD1 TYR A 4 -0.588 0.965 -9.452 1.00 3.33 H new ATOM 0 HD2 TYR A 4 -1.342 3.530 -12.771 1.00 4.24 H new ATOM 0 HE1 TYR A 4 -2.821 -0.021 -9.705 1.00 11.23 H new ATOM 0 HE2 TYR A 4 -3.577 2.549 -13.022 1.00 74.11 H new ATOM 0 HH TYR A 4 -5.048 1.080 -12.271 1.00 63.54 H new ATOM 71 N TRP A 5 0.057 5.605 -11.828 1.00 13.03 N ATOM 72 CA TRP A 5 -0.659 6.683 -12.501 1.00 34.41 C ATOM 73 C TRP A 5 -2.167 6.508 -12.356 1.00 11.11 C ATOM 74 O TRP A 5 -2.696 5.411 -12.541 1.00 42.14 O ATOM 75 CB TRP A 5 -0.279 6.728 -13.982 1.00 1.43 C ATOM 76 CG TRP A 5 -0.576 8.046 -14.631 1.00 13.10 C ATOM 77 CD1 TRP A 5 -0.255 9.285 -14.155 1.00 42.23 C ATOM 78 CD2 TRP A 5 -1.256 8.255 -15.873 1.00 53.04 C ATOM 79 NE1 TRP A 5 -0.694 10.252 -15.027 1.00 52.03 N ATOM 80 CE2 TRP A 5 -1.311 9.646 -16.090 1.00 21.14 C ATOM 81 CE3 TRP A 5 -1.822 7.403 -16.825 1.00 75.13 C ATOM 82 CZ2 TRP A 5 -1.910 10.201 -17.217 1.00 71.34 C ATOM 83 CZ3 TRP A 5 -2.417 7.955 -17.944 1.00 11.02 C ATOM 84 CH2 TRP A 5 -2.457 9.343 -18.133 1.00 24.11 C ATOM 0 H TRP A 5 0.763 5.145 -12.402 1.00 13.03 H new ATOM 0 HA TRP A 5 -0.374 7.624 -12.031 1.00 34.41 H new ATOM 0 HB2 TRP A 5 0.785 6.512 -14.084 1.00 1.43 H new ATOM 0 HB3 TRP A 5 -0.816 5.941 -14.512 1.00 1.43 H new ATOM 0 HD1 TRP A 5 0.267 9.477 -13.229 1.00 42.23 H new ATOM 0 HE1 TRP A 5 -0.579 11.258 -14.903 1.00 52.03 H new ATOM 0 HE3 TRP A 5 -1.795 6.332 -16.689 1.00 75.13 H new ATOM 0 HZ2 TRP A 5 -1.942 11.270 -17.364 1.00 71.34 H new ATOM 0 HZ3 TRP A 5 -2.859 7.305 -18.685 1.00 11.02 H new ATOM 0 HH2 TRP A 5 -2.928 9.744 -19.018 1.00 24.11 H new ATOM 95 N LEU A 6 -2.855 7.595 -12.024 1.00 2.02 N ATOM 96 CA LEU A 6 -4.303 7.562 -11.854 1.00 74.33 C ATOM 97 C LEU A 6 -4.705 6.533 -10.802 1.00 0.32 C ATOM 98 O LEU A 6 -5.826 6.026 -10.811 1.00 3.14 O ATOM 99 CB LEU A 6 -4.985 7.239 -13.185 1.00 51.21 C ATOM 100 CG LEU A 6 -4.448 7.979 -14.411 1.00 14.11 C ATOM 101 CD1 LEU A 6 -5.340 7.731 -15.617 1.00 74.23 C ATOM 102 CD2 LEU A 6 -4.335 9.470 -14.127 1.00 32.23 C ATOM 0 H LEU A 6 -2.433 8.510 -11.867 1.00 2.02 H new ATOM 0 HA LEU A 6 -4.627 8.546 -11.515 1.00 74.33 H new ATOM 0 HB2 LEU A 6 -4.897 6.168 -13.365 1.00 51.21 H new ATOM 0 HB3 LEU A 6 -6.048 7.460 -13.089 1.00 51.21 H new ATOM 0 HG LEU A 6 -3.453 7.596 -14.636 1.00 14.11 H new ATOM 0 HD11 LEU A 6 -4.942 8.265 -16.480 1.00 74.23 H new ATOM 0 HD12 LEU A 6 -5.370 6.663 -15.834 1.00 74.23 H new ATOM 0 HD13 LEU A 6 -6.348 8.086 -15.403 1.00 74.23 H new ATOM 0 HD21 LEU A 6 -3.951 9.981 -15.010 1.00 32.23 H new ATOM 0 HD22 LEU A 6 -5.318 9.868 -13.876 1.00 32.23 H new ATOM 0 HD23 LEU A 6 -3.654 9.631 -13.291 1.00 32.23 H new ATOM 114 N GLY A 7 -3.782 6.232 -9.894 1.00 24.42 N ATOM 115 CA GLY A 7 -4.059 5.267 -8.846 1.00 32.22 C ATOM 116 C GLY A 7 -5.022 5.803 -7.805 1.00 20.52 C ATOM 117 O GLY A 7 -5.864 5.067 -7.291 1.00 40.31 O ATOM 0 H GLY A 7 -2.847 6.639 -9.865 1.00 24.42 H new ATOM 0 HA2 GLY A 7 -4.475 4.362 -9.290 1.00 32.22 H new ATOM 0 HA3 GLY A 7 -3.125 4.984 -8.361 1.00 32.22 H new ATOM 121 N GLY A 8 -4.897 7.089 -7.491 1.00 62.41 N ATOM 122 CA GLY A 8 -5.768 7.700 -6.505 1.00 32.35 C ATOM 123 C GLY A 8 -5.114 7.809 -5.141 1.00 71.44 C ATOM 124 O GLY A 8 -5.311 6.951 -4.280 1.00 10.44 O ATOM 0 H GLY A 8 -4.208 7.718 -7.902 1.00 62.41 H new ATOM 0 HA2 GLY A 8 -6.057 8.694 -6.846 1.00 32.35 H new ATOM 0 HA3 GLY A 8 -6.683 7.114 -6.420 1.00 32.35 H new ATOM 128 N CYS A 9 -4.332 8.865 -4.945 1.00 21.31 N ATOM 129 CA CYS A 9 -3.644 9.082 -3.678 1.00 52.41 C ATOM 130 C CYS A 9 -4.596 9.660 -2.634 1.00 72.54 C ATOM 131 O CYS A 9 -5.803 9.749 -2.862 1.00 23.23 O ATOM 132 CB CYS A 9 -2.454 10.024 -3.875 1.00 33.11 C ATOM 133 SG CYS A 9 -2.922 11.747 -4.236 1.00 44.13 S ATOM 0 H CYS A 9 -4.159 9.584 -5.647 1.00 21.31 H new ATOM 0 HA CYS A 9 -3.282 8.118 -3.320 1.00 52.41 H new ATOM 0 HB2 CYS A 9 -1.838 10.007 -2.976 1.00 33.11 H new ATOM 0 HB3 CYS A 9 -1.837 9.648 -4.691 1.00 33.11 H new ATOM 138 N SER A 10 -4.045 10.050 -1.490 1.00 5.11 N ATOM 139 CA SER A 10 -4.844 10.615 -0.410 1.00 13.44 C ATOM 140 C SER A 10 -3.979 11.455 0.525 1.00 2.00 C ATOM 141 O SER A 10 -2.821 11.744 0.224 1.00 11.30 O ATOM 142 CB SER A 10 -5.534 9.501 0.380 1.00 72.04 C ATOM 143 OG SER A 10 -6.925 9.746 0.499 1.00 42.22 O ATOM 0 H SER A 10 -3.048 9.985 -1.287 1.00 5.11 H new ATOM 0 HA SER A 10 -5.602 11.260 -0.853 1.00 13.44 H new ATOM 0 HB2 SER A 10 -5.371 8.544 -0.117 1.00 72.04 H new ATOM 0 HB3 SER A 10 -5.089 9.425 1.372 1.00 72.04 H new ATOM 0 HG SER A 10 -7.343 9.019 1.006 1.00 42.22 H new ATOM 149 N ALA A 11 -4.550 11.843 1.661 1.00 43.24 N ATOM 150 CA ALA A 11 -3.831 12.648 2.641 1.00 71.31 C ATOM 151 C ALA A 11 -2.786 11.814 3.375 1.00 13.43 C ATOM 152 O ALA A 11 -1.824 12.350 3.923 1.00 45.14 O ATOM 153 CB ALA A 11 -4.806 13.268 3.631 1.00 23.11 C ATOM 0 H ALA A 11 -5.508 11.613 1.925 1.00 43.24 H new ATOM 0 HA ALA A 11 -3.313 13.447 2.110 1.00 71.31 H new ATOM 0 HB1 ALA A 11 -4.256 13.866 4.357 1.00 23.11 H new ATOM 0 HB2 ALA A 11 -5.512 13.904 3.097 1.00 23.11 H new ATOM 0 HB3 ALA A 11 -5.350 12.478 4.149 1.00 23.11 H new ATOM 159 N GLY A 12 -2.984 10.499 3.384 1.00 43.53 N ATOM 160 CA GLY A 12 -2.051 9.614 4.055 1.00 64.51 C ATOM 161 C GLY A 12 -1.527 8.523 3.141 1.00 10.24 C ATOM 162 O GLY A 12 -1.046 7.491 3.609 1.00 12.51 O ATOM 0 H GLY A 12 -3.774 10.032 2.939 1.00 43.53 H new ATOM 0 HA2 GLY A 12 -1.213 10.197 4.437 1.00 64.51 H new ATOM 0 HA3 GLY A 12 -2.542 9.159 4.915 1.00 64.51 H new ATOM 166 N GLN A 13 -1.622 8.751 1.835 1.00 10.24 N ATOM 167 CA GLN A 13 -1.156 7.778 0.855 1.00 41.23 C ATOM 168 C GLN A 13 0.095 8.281 0.141 1.00 73.10 C ATOM 169 O GLN A 13 0.538 9.408 0.361 1.00 1.45 O ATOM 170 CB GLN A 13 -2.257 7.484 -0.166 1.00 65.01 C ATOM 171 CG GLN A 13 -3.023 6.202 0.118 1.00 0.30 C ATOM 172 CD GLN A 13 -3.917 5.789 -1.034 1.00 51.35 C ATOM 173 OE1 GLN A 13 -3.348 5.726 -2.233 1.00 64.34 O flip ATOM 174 NE2 GLN A 13 -5.107 5.530 -0.850 1.00 1.44 N flip ATOM 0 H GLN A 13 -2.017 9.600 1.432 1.00 10.24 H new ATOM 0 HA GLN A 13 -0.905 6.858 1.384 1.00 41.23 H new ATOM 0 HB2 GLN A 13 -2.957 8.319 -0.184 1.00 65.01 H new ATOM 0 HB3 GLN A 13 -1.812 7.419 -1.159 1.00 65.01 H new ATOM 0 HG2 GLN A 13 -2.316 5.400 0.330 1.00 0.30 H new ATOM 0 HG3 GLN A 13 -3.630 6.337 1.014 1.00 0.30 H new ATOM 0 HE21 GLN A 13 -5.503 5.591 0.088 1.00 1.44 H new ATOM 0 HE22 GLN A 13 -5.696 5.254 -1.636 1.00 1.44 H new ATOM 183 N THR A 14 0.661 7.437 -0.716 1.00 72.31 N ATOM 184 CA THR A 14 1.861 7.794 -1.461 1.00 41.42 C ATOM 185 C THR A 14 1.768 7.329 -2.910 1.00 0.51 C ATOM 186 O THR A 14 0.891 6.541 -3.265 1.00 11.33 O ATOM 187 CB THR A 14 3.123 7.187 -0.819 1.00 53.11 C ATOM 188 OG1 THR A 14 2.933 7.044 0.593 1.00 62.10 O ATOM 189 CG2 THR A 14 4.340 8.060 -1.087 1.00 33.14 C ATOM 0 H THR A 14 0.307 6.501 -0.911 1.00 72.31 H new ATOM 0 HA THR A 14 1.936 8.881 -1.435 1.00 41.42 H new ATOM 0 HB THR A 14 3.295 6.207 -1.263 1.00 53.11 H new ATOM 0 HG1 THR A 14 3.739 6.656 0.994 1.00 62.10 H new ATOM 0 HG21 THR A 14 5.219 7.611 -0.624 1.00 33.14 H new ATOM 0 HG22 THR A 14 4.499 8.143 -2.162 1.00 33.14 H new ATOM 0 HG23 THR A 14 4.176 9.052 -0.667 1.00 33.14 H new ATOM 197 N CYS A 15 2.678 7.821 -3.744 1.00 10.40 N ATOM 198 CA CYS A 15 2.699 7.456 -5.155 1.00 42.42 C ATOM 199 C CYS A 15 4.056 6.879 -5.547 1.00 61.43 C ATOM 200 O CYS A 15 5.099 7.348 -5.090 1.00 52.14 O ATOM 201 CB CYS A 15 2.381 8.675 -6.024 1.00 5.23 C ATOM 202 SG CYS A 15 0.730 9.386 -5.731 1.00 40.43 S ATOM 0 H CYS A 15 3.411 8.474 -3.467 1.00 10.40 H new ATOM 0 HA CYS A 15 1.938 6.693 -5.318 1.00 42.42 H new ATOM 0 HB2 CYS A 15 3.133 9.443 -5.843 1.00 5.23 H new ATOM 0 HB3 CYS A 15 2.462 8.391 -7.073 1.00 5.23 H new ATOM 207 N CYS A 16 4.035 5.857 -6.397 1.00 12.02 N ATOM 208 CA CYS A 16 5.262 5.214 -6.851 1.00 73.12 C ATOM 209 C CYS A 16 6.231 6.240 -7.430 1.00 43.15 C ATOM 210 O CYS A 16 5.900 7.419 -7.562 1.00 64.43 O ATOM 211 CB CYS A 16 4.944 4.147 -7.901 1.00 24.35 C ATOM 212 SG CYS A 16 3.970 2.745 -7.264 1.00 41.04 S ATOM 0 H CYS A 16 3.181 5.457 -6.785 1.00 12.02 H new ATOM 0 HA CYS A 16 5.734 4.739 -5.991 1.00 73.12 H new ATOM 0 HB2 CYS A 16 4.398 4.612 -8.722 1.00 24.35 H new ATOM 0 HB3 CYS A 16 5.879 3.768 -8.314 1.00 24.35 H new ATOM 217 N LYS A 17 7.431 5.784 -7.775 1.00 74.32 N ATOM 218 CA LYS A 17 8.449 6.660 -8.342 1.00 62.50 C ATOM 219 C LYS A 17 7.971 7.271 -9.655 1.00 43.40 C ATOM 220 O LYS A 17 7.093 6.725 -10.323 1.00 32.22 O ATOM 221 CB LYS A 17 9.748 5.884 -8.572 1.00 21.54 C ATOM 222 CG LYS A 17 10.970 6.773 -8.722 1.00 52.40 C ATOM 223 CD LYS A 17 12.207 6.128 -8.121 1.00 62.02 C ATOM 224 CE LYS A 17 12.243 6.292 -6.610 1.00 3.15 C ATOM 225 NZ LYS A 17 13.638 6.334 -6.089 1.00 71.42 N ATOM 0 H LYS A 17 7.722 4.812 -7.672 1.00 74.32 H new ATOM 0 HA LYS A 17 8.635 7.466 -7.633 1.00 62.50 H new ATOM 0 HB2 LYS A 17 9.906 5.201 -7.737 1.00 21.54 H new ATOM 0 HB3 LYS A 17 9.642 5.272 -9.468 1.00 21.54 H new ATOM 0 HG2 LYS A 17 11.143 6.979 -9.778 1.00 52.40 H new ATOM 0 HG3 LYS A 17 10.786 7.731 -8.236 1.00 52.40 H new ATOM 0 HD2 LYS A 17 12.225 5.068 -8.373 1.00 62.02 H new ATOM 0 HD3 LYS A 17 13.100 6.575 -8.558 1.00 62.02 H new ATOM 0 HE2 LYS A 17 11.724 7.209 -6.332 1.00 3.15 H new ATOM 0 HE3 LYS A 17 11.705 5.467 -6.142 1.00 3.15 H new ATOM 0 HZ1 LYS A 17 13.619 6.447 -5.055 1.00 71.42 H new ATOM 0 HZ2 LYS A 17 14.126 5.448 -6.332 1.00 71.42 H new ATOM 0 HZ3 LYS A 17 14.144 7.136 -6.516 1.00 71.42 H new ATOM 239 N HIS A 18 8.556 8.408 -10.021 1.00 21.24 N ATOM 240 CA HIS A 18 8.191 9.093 -11.256 1.00 30.44 C ATOM 241 C HIS A 18 6.729 9.528 -11.224 1.00 1.04 C ATOM 242 O HIS A 18 6.119 9.768 -12.266 1.00 40.44 O ATOM 243 CB HIS A 18 8.438 8.184 -12.460 1.00 23.41 C ATOM 244 CG HIS A 18 9.743 8.444 -13.149 1.00 35.42 C ATOM 245 ND1 HIS A 18 9.842 8.699 -14.500 1.00 41.12 N ATOM 246 CD2 HIS A 18 11.006 8.488 -12.665 1.00 12.31 C ATOM 247 CE1 HIS A 18 11.110 8.888 -14.818 1.00 3.00 C ATOM 248 NE2 HIS A 18 11.837 8.766 -13.722 1.00 22.11 N ATOM 0 H HIS A 18 9.284 8.874 -9.480 1.00 21.24 H new ATOM 0 HA HIS A 18 8.815 9.982 -11.347 1.00 30.44 H new ATOM 0 HB2 HIS A 18 8.410 7.145 -12.132 1.00 23.41 H new ATOM 0 HB3 HIS A 18 7.626 8.314 -13.176 1.00 23.41 H new ATOM 0 HD2 HIS A 18 11.305 8.333 -11.639 1.00 12.31 H new ATOM 0 HE1 HIS A 18 11.488 9.105 -15.806 1.00 3.00 H new ATOM 0 HE2 HIS A 18 12.851 8.863 -13.669 1.00 22.11 H new ATOM 256 N LEU A 19 6.173 9.627 -10.021 1.00 74.15 N ATOM 257 CA LEU A 19 4.781 10.033 -9.853 1.00 64.34 C ATOM 258 C LEU A 19 4.619 10.928 -8.629 1.00 25.31 C ATOM 259 O LEU A 19 5.444 10.903 -7.715 1.00 61.31 O ATOM 260 CB LEU A 19 3.883 8.802 -9.722 1.00 72.21 C ATOM 261 CG LEU A 19 3.893 7.834 -10.906 1.00 55.30 C ATOM 262 CD1 LEU A 19 3.678 6.406 -10.430 1.00 23.11 C ATOM 263 CD2 LEU A 19 2.830 8.225 -11.923 1.00 34.34 C ATOM 0 H LEU A 19 6.664 9.432 -9.148 1.00 74.15 H new ATOM 0 HA LEU A 19 4.484 10.599 -10.736 1.00 64.34 H new ATOM 0 HB2 LEU A 19 4.180 8.254 -8.828 1.00 72.21 H new ATOM 0 HB3 LEU A 19 2.859 9.140 -9.563 1.00 72.21 H new ATOM 0 HG LEU A 19 4.868 7.891 -11.389 1.00 55.30 H new ATOM 0 HD11 LEU A 19 3.688 5.732 -11.286 1.00 23.11 H new ATOM 0 HD12 LEU A 19 4.475 6.129 -9.740 1.00 23.11 H new ATOM 0 HD13 LEU A 19 2.716 6.333 -9.922 1.00 23.11 H new ATOM 0 HD21 LEU A 19 2.851 7.526 -12.759 1.00 34.34 H new ATOM 0 HD22 LEU A 19 1.848 8.197 -11.451 1.00 34.34 H new ATOM 0 HD23 LEU A 19 3.029 9.233 -12.288 1.00 34.34 H new ATOM 275 N VAL A 20 3.550 11.717 -8.616 1.00 72.32 N ATOM 276 CA VAL A 20 3.277 12.617 -7.503 1.00 3.45 C ATOM 277 C VAL A 20 1.792 12.634 -7.160 1.00 31.33 C ATOM 278 O VAL A 20 0.938 12.563 -8.044 1.00 63.05 O ATOM 279 CB VAL A 20 3.736 14.054 -7.817 1.00 61.30 C ATOM 280 CG1 VAL A 20 5.254 14.131 -7.863 1.00 45.34 C ATOM 281 CG2 VAL A 20 3.129 14.531 -9.128 1.00 3.44 C ATOM 0 H VAL A 20 2.858 11.751 -9.365 1.00 72.32 H new ATOM 0 HA VAL A 20 3.840 12.242 -6.648 1.00 3.45 H new ATOM 0 HB VAL A 20 3.387 14.712 -7.021 1.00 61.30 H new ATOM 0 HG11 VAL A 20 5.560 15.153 -8.086 1.00 45.34 H new ATOM 0 HG12 VAL A 20 5.663 13.832 -6.898 1.00 45.34 H new ATOM 0 HG13 VAL A 20 5.629 13.463 -8.638 1.00 45.34 H new ATOM 0 HG21 VAL A 20 3.463 15.548 -9.335 1.00 3.44 H new ATOM 0 HG22 VAL A 20 3.447 13.873 -9.937 1.00 3.44 H new ATOM 0 HG23 VAL A 20 2.042 14.515 -9.053 1.00 3.44 H new ATOM 291 N CYS A 21 1.489 12.728 -5.869 1.00 62.23 N ATOM 292 CA CYS A 21 0.107 12.754 -5.408 1.00 34.45 C ATOM 293 C CYS A 21 -0.575 14.060 -5.804 1.00 50.02 C ATOM 294 O CYS A 21 -0.455 15.070 -5.111 1.00 44.44 O ATOM 295 CB CYS A 21 0.051 12.577 -3.889 1.00 12.22 C ATOM 296 SG CYS A 21 -1.608 12.810 -3.174 1.00 14.43 S ATOM 0 H CYS A 21 2.183 12.787 -5.124 1.00 62.23 H new ATOM 0 HA CYS A 21 -0.424 11.929 -5.884 1.00 34.45 H new ATOM 0 HB2 CYS A 21 0.406 11.578 -3.637 1.00 12.22 H new ATOM 0 HB3 CYS A 21 0.737 13.286 -3.426 1.00 12.22 H new ATOM 301 N SER A 22 -1.291 14.031 -6.924 1.00 12.24 N ATOM 302 CA SER A 22 -1.989 15.213 -7.415 1.00 14.30 C ATOM 303 C SER A 22 -3.234 15.496 -6.579 1.00 71.32 C ATOM 304 O SER A 22 -4.267 14.846 -6.745 1.00 1.50 O ATOM 305 CB SER A 22 -2.378 15.029 -8.883 1.00 72.51 C ATOM 306 OG SER A 22 -2.590 16.279 -9.516 1.00 21.32 O ATOM 0 H SER A 22 -1.403 13.202 -7.508 1.00 12.24 H new ATOM 0 HA SER A 22 -1.314 16.064 -7.329 1.00 14.30 H new ATOM 0 HB2 SER A 22 -1.592 14.483 -9.405 1.00 72.51 H new ATOM 0 HB3 SER A 22 -3.284 14.426 -8.949 1.00 72.51 H new ATOM 0 HG SER A 22 -2.519 16.170 -10.487 1.00 21.32 H new ATOM 312 N ARG A 23 -3.127 16.469 -5.680 1.00 74.05 N ATOM 313 CA ARG A 23 -4.243 16.837 -4.817 1.00 40.42 C ATOM 314 C ARG A 23 -5.347 17.521 -5.618 1.00 14.10 C ATOM 315 O ARG A 23 -6.496 17.587 -5.180 1.00 21.44 O ATOM 316 CB ARG A 23 -3.764 17.762 -3.696 1.00 73.31 C ATOM 317 CG ARG A 23 -2.882 17.069 -2.671 1.00 25.01 C ATOM 318 CD ARG A 23 -2.484 18.015 -1.548 1.00 70.33 C ATOM 319 NE ARG A 23 -1.037 18.061 -1.358 1.00 62.40 N ATOM 320 CZ ARG A 23 -0.455 18.505 -0.250 1.00 30.25 C ATOM 321 NH1 ARG A 23 -1.194 18.938 0.763 1.00 45.54 N ATOM 322 NH2 ARG A 23 0.868 18.515 -0.152 1.00 2.33 N ATOM 0 H ARG A 23 -2.279 17.016 -5.530 1.00 74.05 H new ATOM 0 HA ARG A 23 -4.648 15.925 -4.379 1.00 40.42 H new ATOM 0 HB2 ARG A 23 -3.213 18.594 -4.134 1.00 73.31 H new ATOM 0 HB3 ARG A 23 -4.632 18.185 -3.190 1.00 73.31 H new ATOM 0 HG2 ARG A 23 -3.410 16.211 -2.255 1.00 25.01 H new ATOM 0 HG3 ARG A 23 -1.986 16.686 -3.160 1.00 25.01 H new ATOM 0 HD2 ARG A 23 -2.852 19.017 -1.770 1.00 70.33 H new ATOM 0 HD3 ARG A 23 -2.961 17.698 -0.621 1.00 70.33 H new ATOM 0 HE ARG A 23 -0.440 17.734 -2.118 1.00 62.40 H new ATOM 0 HH11 ARG A 23 -2.211 18.930 0.692 1.00 45.54 H new ATOM 0 HH12 ARG A 23 -0.745 19.279 1.613 1.00 45.54 H new ATOM 0 HH21 ARG A 23 1.439 18.181 -0.928 1.00 2.33 H new ATOM 0 HH22 ARG A 23 1.314 18.856 0.700 1.00 2.33 H new ATOM 336 N ARG A 24 -4.991 18.029 -6.793 1.00 51.32 N ATOM 337 CA ARG A 24 -5.951 18.709 -7.654 1.00 51.41 C ATOM 338 C ARG A 24 -6.700 17.709 -8.530 1.00 45.34 C ATOM 339 O ARG A 24 -7.922 17.777 -8.663 1.00 30.33 O ATOM 340 CB ARG A 24 -5.240 19.741 -8.532 1.00 61.20 C ATOM 341 CG ARG A 24 -4.726 20.946 -7.761 1.00 53.04 C ATOM 342 CD ARG A 24 -5.188 22.250 -8.394 1.00 31.43 C ATOM 343 NE ARG A 24 -4.832 22.328 -9.808 1.00 1.32 N ATOM 344 CZ ARG A 24 -4.839 23.459 -10.506 1.00 33.52 C ATOM 345 NH1 ARG A 24 -5.182 24.599 -9.923 1.00 54.12 N ATOM 346 NH2 ARG A 24 -4.502 23.449 -11.789 1.00 55.42 N ATOM 0 H ARG A 24 -4.045 17.983 -7.171 1.00 51.32 H new ATOM 0 HA ARG A 24 -6.673 19.220 -7.017 1.00 51.41 H new ATOM 0 HB2 ARG A 24 -4.403 19.260 -9.038 1.00 61.20 H new ATOM 0 HB3 ARG A 24 -5.927 20.082 -9.306 1.00 61.20 H new ATOM 0 HG2 ARG A 24 -5.076 20.896 -6.730 1.00 53.04 H new ATOM 0 HG3 ARG A 24 -3.637 20.921 -7.729 1.00 53.04 H new ATOM 0 HD2 ARG A 24 -6.269 22.342 -8.287 1.00 31.43 H new ATOM 0 HD3 ARG A 24 -4.742 23.090 -7.861 1.00 31.43 H new ATOM 0 HE ARG A 24 -4.563 21.468 -10.286 1.00 1.32 H new ATOM 0 HH11 ARG A 24 -5.441 24.610 -8.937 1.00 54.12 H new ATOM 0 HH12 ARG A 24 -5.187 25.466 -10.461 1.00 54.12 H new ATOM 0 HH21 ARG A 24 -4.237 22.573 -12.240 1.00 55.42 H new ATOM 0 HH22 ARG A 24 -4.507 24.317 -12.325 1.00 55.42 H new ATOM 360 N HIS A 25 -5.957 16.782 -9.128 1.00 14.23 N ATOM 361 CA HIS A 25 -6.551 15.768 -9.992 1.00 24.34 C ATOM 362 C HIS A 25 -7.218 14.673 -9.165 1.00 23.42 C ATOM 363 O HIS A 25 -8.190 14.057 -9.600 1.00 50.44 O ATOM 364 CB HIS A 25 -5.485 15.157 -10.903 1.00 54.40 C ATOM 365 CG HIS A 25 -5.193 15.982 -12.119 1.00 14.13 C ATOM 366 ND1 HIS A 25 -5.797 15.764 -13.339 1.00 33.10 N ATOM 367 CD2 HIS A 25 -4.357 17.031 -12.297 1.00 1.23 C ATOM 368 CE1 HIS A 25 -5.344 16.642 -14.215 1.00 64.05 C ATOM 369 NE2 HIS A 25 -4.468 17.423 -13.608 1.00 75.01 N ATOM 0 H HIS A 25 -4.944 16.712 -9.030 1.00 14.23 H new ATOM 0 HA HIS A 25 -7.312 16.249 -10.607 1.00 24.34 H new ATOM 0 HB2 HIS A 25 -4.565 15.025 -10.334 1.00 54.40 H new ATOM 0 HB3 HIS A 25 -5.811 14.165 -11.216 1.00 54.40 H new ATOM 0 HD1 HIS A 25 -6.486 15.038 -13.534 1.00 33.10 H new ATOM 0 HD2 HIS A 25 -3.721 17.477 -11.547 1.00 1.23 H new ATOM 0 HE1 HIS A 25 -5.639 16.710 -15.252 1.00 64.05 H new ATOM 377 N GLY A 26 -6.687 14.434 -7.969 1.00 53.11 N ATOM 378 CA GLY A 26 -7.244 13.413 -7.101 1.00 64.31 C ATOM 379 C GLY A 26 -6.615 12.052 -7.330 1.00 2.55 C ATOM 380 O GLY A 26 -7.159 11.031 -6.910 1.00 12.44 O ATOM 0 H GLY A 26 -5.882 14.929 -7.586 1.00 53.11 H new ATOM 0 HA2 GLY A 26 -7.100 13.706 -6.061 1.00 64.31 H new ATOM 0 HA3 GLY A 26 -8.319 13.346 -7.267 1.00 64.31 H new ATOM 384 N TRP A 27 -5.467 12.038 -7.998 1.00 33.03 N ATOM 385 CA TRP A 27 -4.765 10.792 -8.283 1.00 22.12 C ATOM 386 C TRP A 27 -3.297 11.055 -8.602 1.00 54.12 C ATOM 387 O TRP A 27 -2.911 12.183 -8.909 1.00 52.35 O ATOM 388 CB TRP A 27 -5.431 10.063 -9.451 1.00 21.44 C ATOM 389 CG TRP A 27 -5.449 10.862 -10.718 1.00 45.40 C ATOM 390 CD1 TRP A 27 -4.366 11.323 -11.411 1.00 41.25 C ATOM 391 CD2 TRP A 27 -6.605 11.297 -11.441 1.00 73.12 C ATOM 392 NE1 TRP A 27 -4.780 12.018 -12.522 1.00 51.02 N ATOM 393 CE2 TRP A 27 -6.149 12.016 -12.564 1.00 33.53 C ATOM 394 CE3 TRP A 27 -7.982 11.147 -11.251 1.00 44.02 C ATOM 395 CZ2 TRP A 27 -7.022 12.582 -13.489 1.00 3.41 C ATOM 396 CZ3 TRP A 27 -8.846 11.711 -12.170 1.00 71.52 C ATOM 397 CH2 TRP A 27 -8.364 12.420 -13.278 1.00 40.30 C ATOM 0 H TRP A 27 -5.003 12.875 -8.352 1.00 33.03 H new ATOM 0 HA TRP A 27 -4.817 10.163 -7.394 1.00 22.12 H new ATOM 0 HB2 TRP A 27 -4.907 9.124 -9.630 1.00 21.44 H new ATOM 0 HB3 TRP A 27 -6.455 9.810 -9.175 1.00 21.44 H new ATOM 0 HD1 TRP A 27 -3.336 11.165 -11.128 1.00 41.25 H new ATOM 0 HE1 TRP A 27 -4.167 12.463 -13.205 1.00 51.02 H new ATOM 0 HE3 TRP A 27 -8.363 10.600 -10.401 1.00 44.02 H new ATOM 0 HZ2 TRP A 27 -6.653 13.130 -14.343 1.00 3.41 H new ATOM 0 HZ3 TRP A 27 -9.912 11.603 -12.032 1.00 71.52 H new ATOM 0 HH2 TRP A 27 -9.066 12.847 -13.979 1.00 40.30 H new ATOM 408 N CYS A 28 -2.483 10.008 -8.528 1.00 70.32 N ATOM 409 CA CYS A 28 -1.057 10.125 -8.809 1.00 54.43 C ATOM 410 C CYS A 28 -0.820 10.487 -10.273 1.00 4.24 C ATOM 411 O CYS A 28 -1.314 9.815 -11.178 1.00 24.11 O ATOM 412 CB CYS A 28 -0.340 8.816 -8.473 1.00 51.51 C ATOM 413 SG CYS A 28 -0.573 8.261 -6.754 1.00 13.32 S ATOM 0 H CYS A 28 -2.787 9.068 -8.275 1.00 70.32 H new ATOM 0 HA CYS A 28 -0.653 10.922 -8.185 1.00 54.43 H new ATOM 0 HB2 CYS A 28 -0.695 8.036 -9.147 1.00 51.51 H new ATOM 0 HB3 CYS A 28 0.726 8.939 -8.662 1.00 51.51 H new ATOM 418 N VAL A 29 -0.059 11.554 -10.497 1.00 11.24 N ATOM 419 CA VAL A 29 0.246 12.005 -11.849 1.00 40.31 C ATOM 420 C VAL A 29 1.735 11.875 -12.149 1.00 60.32 C ATOM 421 O VAL A 29 2.555 11.770 -11.237 1.00 63.13 O ATOM 422 CB VAL A 29 -0.183 13.469 -12.063 1.00 11.02 C ATOM 423 CG1 VAL A 29 -1.699 13.590 -12.040 1.00 72.11 C ATOM 424 CG2 VAL A 29 0.447 14.368 -11.010 1.00 25.22 C ATOM 0 H VAL A 29 0.357 12.122 -9.759 1.00 11.24 H new ATOM 0 HA VAL A 29 -0.316 11.366 -12.530 1.00 40.31 H new ATOM 0 HB VAL A 29 0.169 13.793 -13.042 1.00 11.02 H new ATOM 0 HG11 VAL A 29 -1.983 14.631 -12.193 1.00 72.11 H new ATOM 0 HG12 VAL A 29 -2.125 12.977 -12.834 1.00 72.11 H new ATOM 0 HG13 VAL A 29 -2.077 13.248 -11.076 1.00 72.11 H new ATOM 0 HG21 VAL A 29 0.133 15.398 -11.176 1.00 25.22 H new ATOM 0 HG22 VAL A 29 0.127 14.047 -10.019 1.00 25.22 H new ATOM 0 HG23 VAL A 29 1.533 14.304 -11.079 1.00 25.22 H new ATOM 434 N TRP A 30 2.077 11.882 -13.432 1.00 52.34 N ATOM 435 CA TRP A 30 3.468 11.765 -13.853 1.00 45.12 C ATOM 436 C TRP A 30 4.306 12.907 -13.288 1.00 51.25 C ATOM 437 O TRP A 30 4.073 14.074 -13.603 1.00 51.40 O ATOM 438 CB TRP A 30 3.562 11.754 -15.380 1.00 11.12 C ATOM 439 CG TRP A 30 3.016 10.503 -15.999 1.00 51.44 C ATOM 440 CD1 TRP A 30 2.077 10.421 -16.988 1.00 23.30 C ATOM 441 CD2 TRP A 30 3.374 9.157 -15.670 1.00 62.10 C ATOM 442 NE1 TRP A 30 1.831 9.104 -17.293 1.00 35.20 N ATOM 443 CE2 TRP A 30 2.614 8.309 -16.499 1.00 61.21 C ATOM 444 CE3 TRP A 30 4.265 8.585 -14.757 1.00 55.12 C ATOM 445 CZ2 TRP A 30 2.718 6.922 -16.440 1.00 21.33 C ATOM 446 CZ3 TRP A 30 4.366 7.208 -14.699 1.00 43.23 C ATOM 447 CH2 TRP A 30 3.597 6.389 -15.537 1.00 25.03 C ATOM 0 H TRP A 30 1.410 11.967 -14.199 1.00 52.34 H new ATOM 0 HA TRP A 30 3.860 10.825 -13.465 1.00 45.12 H new ATOM 0 HB2 TRP A 30 3.021 12.613 -15.776 1.00 11.12 H new ATOM 0 HB3 TRP A 30 4.605 11.871 -15.674 1.00 11.12 H new ATOM 0 HD1 TRP A 30 1.599 11.266 -17.460 1.00 23.30 H new ATOM 0 HE1 TRP A 30 1.172 8.772 -17.997 1.00 35.20 H new ATOM 0 HE3 TRP A 30 4.863 9.208 -14.109 1.00 55.12 H new ATOM 0 HZ2 TRP A 30 2.126 6.289 -17.084 1.00 21.33 H new ATOM 0 HZ3 TRP A 30 5.049 6.755 -13.996 1.00 43.23 H new ATOM 0 HH2 TRP A 30 3.700 5.316 -15.469 1.00 25.03 H new ATOM 458 N ASP A 31 5.281 12.564 -12.454 1.00 72.30 N ATOM 459 CA ASP A 31 6.154 13.561 -11.846 1.00 41.25 C ATOM 460 C ASP A 31 7.098 14.161 -12.884 1.00 13.40 C ATOM 461 O ASP A 31 7.896 13.453 -13.495 1.00 60.25 O ATOM 462 CB ASP A 31 6.960 12.938 -10.706 1.00 62.50 C ATOM 463 CG ASP A 31 7.735 13.971 -9.912 1.00 33.10 C ATOM 464 OD1 ASP A 31 7.468 15.178 -10.090 1.00 5.21 O ATOM 465 OD2 ASP A 31 8.606 13.572 -9.112 1.00 5.42 O ATOM 0 H ASP A 31 5.487 11.602 -12.183 1.00 72.30 H new ATOM 0 HA ASP A 31 5.529 14.359 -11.444 1.00 41.25 H new ATOM 0 HB2 ASP A 31 6.285 12.402 -10.038 1.00 62.50 H new ATOM 0 HB3 ASP A 31 7.654 12.203 -11.115 1.00 62.50 H new ATOM 470 N GLY A 32 6.999 15.473 -13.078 1.00 10.22 N ATOM 471 CA GLY A 32 7.848 16.146 -14.043 1.00 4.52 C ATOM 472 C GLY A 32 7.070 16.676 -15.230 1.00 53.54 C ATOM 473 O GLY A 32 7.547 17.549 -15.957 1.00 62.42 O ATOM 0 H GLY A 32 6.346 16.081 -12.584 1.00 10.22 H new ATOM 0 HA2 GLY A 32 8.365 16.971 -13.554 1.00 4.52 H new ATOM 0 HA3 GLY A 32 8.613 15.454 -14.394 1.00 4.52 H new ATOM 477 N THR A 33 5.866 16.148 -15.431 1.00 23.03 N ATOM 478 CA THR A 33 5.021 16.571 -16.540 1.00 71.20 C ATOM 479 C THR A 33 3.790 17.317 -16.039 1.00 53.35 C ATOM 480 O THR A 33 3.344 18.284 -16.658 1.00 14.13 O ATOM 481 CB THR A 33 4.568 15.369 -17.391 1.00 1.30 C ATOM 482 OG1 THR A 33 3.566 14.623 -16.691 1.00 52.53 O ATOM 483 CG2 THR A 33 5.746 14.463 -17.718 1.00 54.40 C ATOM 0 H THR A 33 5.455 15.426 -14.839 1.00 23.03 H new ATOM 0 HA THR A 33 5.621 17.239 -17.158 1.00 71.20 H new ATOM 0 HB THR A 33 4.152 15.749 -18.324 1.00 1.30 H new ATOM 0 HG1 THR A 33 3.817 14.544 -15.747 1.00 52.53 H new ATOM 0 HG21 THR A 33 5.402 13.622 -18.319 1.00 54.40 H new ATOM 0 HG22 THR A 33 6.494 15.026 -18.276 1.00 54.40 H new ATOM 0 HG23 THR A 33 6.187 14.092 -16.793 1.00 54.40 H new ATOM 491 N PHE A 34 3.244 16.863 -14.916 1.00 5.42 N ATOM 492 CA PHE A 34 2.064 17.489 -14.332 1.00 75.20 C ATOM 493 C PHE A 34 2.266 18.993 -14.175 1.00 42.01 C ATOM 494 O PHE A 34 3.377 19.500 -14.333 1.00 15.44 O ATOM 495 CB PHE A 34 1.747 16.861 -12.973 1.00 71.11 C ATOM 496 CG PHE A 34 2.693 17.280 -11.884 1.00 73.12 C ATOM 497 CD1 PHE A 34 3.999 16.817 -11.867 1.00 15.15 C ATOM 498 CD2 PHE A 34 2.276 18.136 -10.878 1.00 14.12 C ATOM 499 CE1 PHE A 34 4.872 17.201 -10.866 1.00 54.01 C ATOM 500 CE2 PHE A 34 3.144 18.524 -9.875 1.00 63.21 C ATOM 501 CZ PHE A 34 4.443 18.055 -9.869 1.00 24.35 C ATOM 0 H PHE A 34 3.600 16.064 -14.392 1.00 5.42 H new ATOM 0 HA PHE A 34 1.224 17.322 -15.007 1.00 75.20 H new ATOM 0 HB2 PHE A 34 0.731 17.131 -12.685 1.00 71.11 H new ATOM 0 HB3 PHE A 34 1.773 15.775 -13.068 1.00 71.11 H new ATOM 0 HD1 PHE A 34 4.339 16.149 -12.644 1.00 15.15 H new ATOM 0 HD2 PHE A 34 1.261 18.504 -10.877 1.00 14.12 H new ATOM 0 HE1 PHE A 34 5.888 16.834 -10.864 1.00 54.01 H new ATOM 0 HE2 PHE A 34 2.807 19.193 -9.097 1.00 63.21 H new ATOM 0 HZ PHE A 34 5.123 18.356 -9.085 1.00 24.35 H new ATOM 511 N SER A 35 1.185 19.701 -13.864 1.00 73.51 N ATOM 512 CA SER A 35 1.242 21.147 -13.690 1.00 13.20 C ATOM 513 C SER A 35 1.799 21.823 -14.939 1.00 3.11 C ATOM 514 O SER A 35 1.173 22.717 -15.505 1.00 14.43 O ATOM 515 CB SER A 35 2.103 21.502 -12.476 1.00 52.54 C ATOM 516 OG SER A 35 2.726 22.764 -12.645 1.00 63.22 O ATOM 0 H SER A 35 0.259 19.296 -13.727 1.00 73.51 H new ATOM 0 HA SER A 35 0.227 21.509 -13.525 1.00 13.20 H new ATOM 0 HB2 SER A 35 1.484 21.515 -11.579 1.00 52.54 H new ATOM 0 HB3 SER A 35 2.863 20.735 -12.328 1.00 52.54 H new ATOM 0 HG SER A 35 3.269 22.969 -11.856 1.00 63.22 H new TER 522 SER A 35