USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 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= -0.0735 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.207 K(o=0.13,f=-0.83) USER MOD Single : A 1 GLU N :NH3+ 154:sc= 0.0101 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0154 USER MOD Single : A 13 GLN : amide:sc= -2.15 K(o=-2.1,f=-0.14) 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=-0.0081) USER MOD Single : A 33 THR OG1 : rot -43:sc= -0.647 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.290 -0.279 -0.114 1.00 60.31 N ATOM 2 CA GLU A 1 2.153 -0.183 -1.285 1.00 64.23 C ATOM 3 C GLU A 1 1.911 1.124 -2.034 1.00 75.24 C ATOM 4 O GLU A 1 0.894 1.789 -1.832 1.00 60.15 O ATOM 5 CB GLU A 1 1.916 -1.371 -2.220 1.00 23.20 C ATOM 6 CG GLU A 1 3.169 -2.185 -2.500 1.00 52.42 C ATOM 7 CD GLU A 1 3.852 -1.778 -3.791 1.00 50.33 C ATOM 8 OE1 GLU A 1 3.323 -2.108 -4.873 1.00 14.21 O ATOM 9 OE2 GLU A 1 4.917 -1.129 -3.719 1.00 55.54 O ATOM 0 H1 GLU A 1 1.132 -1.280 0.119 1.00 60.31 H new ATOM 0 H2 GLU A 1 1.744 0.197 0.692 1.00 60.31 H new ATOM 0 H3 GLU A 1 0.378 0.178 -0.317 1.00 60.31 H new ATOM 0 HA GLU A 1 3.188 -0.200 -0.944 1.00 64.23 H new ATOM 0 HB2 GLU A 1 1.160 -2.023 -1.781 1.00 23.20 H new ATOM 0 HB3 GLU A 1 1.512 -1.005 -3.164 1.00 23.20 H new ATOM 0 HG2 GLU A 1 3.867 -2.067 -1.671 1.00 52.42 H new ATOM 0 HG3 GLU A 1 2.908 -3.242 -2.549 1.00 52.42 H new ATOM 16 N CYS A 2 2.851 1.486 -2.900 1.00 4.41 N ATOM 17 CA CYS A 2 2.742 2.714 -3.679 1.00 63.43 C ATOM 18 C CYS A 2 1.763 2.538 -4.837 1.00 23.34 C ATOM 19 O CYS A 2 1.616 1.441 -5.377 1.00 52.52 O ATOM 20 CB CYS A 2 4.115 3.125 -4.216 1.00 14.52 C ATOM 21 SG CYS A 2 4.736 2.065 -5.560 1.00 24.31 S ATOM 0 H CYS A 2 3.697 0.946 -3.080 1.00 4.41 H new ATOM 0 HA CYS A 2 2.365 3.499 -3.023 1.00 63.43 H new ATOM 0 HB2 CYS A 2 4.060 4.153 -4.574 1.00 14.52 H new ATOM 0 HB3 CYS A 2 4.833 3.111 -3.396 1.00 14.52 H new ATOM 26 N ARG A 3 1.097 3.625 -5.211 1.00 62.12 N ATOM 27 CA ARG A 3 0.132 3.591 -6.303 1.00 52.13 C ATOM 28 C ARG A 3 0.763 4.082 -7.603 1.00 4.14 C ATOM 29 O ARG A 3 1.762 4.802 -7.586 1.00 41.10 O ATOM 30 CB ARG A 3 -1.088 4.448 -5.961 1.00 10.43 C ATOM 31 CG ARG A 3 -1.747 4.071 -4.644 1.00 53.12 C ATOM 32 CD ARG A 3 -3.192 3.642 -4.848 1.00 22.54 C ATOM 33 NE ARG A 3 -3.746 3.003 -3.657 1.00 23.33 N ATOM 34 CZ ARG A 3 -4.909 2.361 -3.640 1.00 41.45 C ATOM 35 NH1 ARG A 3 -5.637 2.274 -4.745 1.00 62.22 N ATOM 36 NH2 ARG A 3 -5.346 1.806 -2.518 1.00 22.34 N ATOM 0 H ARG A 3 1.208 4.540 -4.774 1.00 62.12 H new ATOM 0 HA ARG A 3 -0.185 2.557 -6.441 1.00 52.13 H new ATOM 0 HB2 ARG A 3 -0.786 5.495 -5.920 1.00 10.43 H new ATOM 0 HB3 ARG A 3 -1.821 4.359 -6.763 1.00 10.43 H new ATOM 0 HG2 ARG A 3 -1.188 3.261 -4.175 1.00 53.12 H new ATOM 0 HG3 ARG A 3 -1.711 4.920 -3.961 1.00 53.12 H new ATOM 0 HD2 ARG A 3 -3.795 4.512 -5.107 1.00 22.54 H new ATOM 0 HD3 ARG A 3 -3.250 2.952 -5.690 1.00 22.54 H new ATOM 0 HE ARG A 3 -3.210 3.052 -2.790 1.00 23.33 H new ATOM 0 HH11 ARG A 3 -5.304 2.700 -5.610 1.00 62.22 H new ATOM 0 HH12 ARG A 3 -6.530 1.781 -4.730 1.00 62.22 H new ATOM 0 HH21 ARG A 3 -4.789 1.872 -1.666 1.00 22.34 H new ATOM 0 HH22 ARG A 3 -6.239 1.314 -2.507 1.00 22.34 H new ATOM 50 N TYR A 4 0.175 3.688 -8.726 1.00 71.32 N ATOM 51 CA TYR A 4 0.681 4.085 -10.034 1.00 63.15 C ATOM 52 C TYR A 4 -0.139 5.235 -10.610 1.00 11.30 C ATOM 53 O TYR A 4 -1.005 5.793 -9.935 1.00 43.05 O ATOM 54 CB TYR A 4 0.658 2.896 -10.996 1.00 72.24 C ATOM 55 CG TYR A 4 -0.715 2.287 -11.173 1.00 41.23 C ATOM 56 CD1 TYR A 4 -1.159 1.270 -10.337 1.00 41.51 C ATOM 57 CD2 TYR A 4 -1.568 2.730 -12.176 1.00 75.05 C ATOM 58 CE1 TYR A 4 -2.412 0.711 -10.496 1.00 10.12 C ATOM 59 CE2 TYR A 4 -2.824 2.177 -12.342 1.00 1.54 C ATOM 60 CZ TYR A 4 -3.241 1.168 -11.499 1.00 42.11 C ATOM 61 OH TYR A 4 -4.490 0.614 -11.660 1.00 14.54 O ATOM 0 H TYR A 4 -0.653 3.094 -8.757 1.00 71.32 H new ATOM 0 HA TYR A 4 1.710 4.423 -9.909 1.00 63.15 H new ATOM 0 HB2 TYR A 4 1.031 3.218 -11.968 1.00 72.24 H new ATOM 0 HB3 TYR A 4 1.342 2.130 -10.630 1.00 72.24 H new ATOM 0 HD1 TYR A 4 -0.513 0.910 -9.549 1.00 41.51 H new ATOM 0 HD2 TYR A 4 -1.244 3.520 -12.837 1.00 75.05 H new ATOM 0 HE1 TYR A 4 -2.741 -0.080 -9.838 1.00 10.12 H new ATOM 0 HE2 TYR A 4 -3.475 2.533 -13.127 1.00 1.54 H new ATOM 0 HH TYR A 4 -4.947 1.049 -12.410 1.00 14.54 H new ATOM 71 N TRP A 5 0.140 5.584 -11.861 1.00 35.32 N ATOM 72 CA TRP A 5 -0.573 6.667 -12.529 1.00 5.21 C ATOM 73 C TRP A 5 -2.081 6.488 -12.400 1.00 11.12 C ATOM 74 O TRP A 5 -2.606 5.392 -12.600 1.00 25.42 O ATOM 75 CB TRP A 5 -0.178 6.730 -14.005 1.00 74.14 C ATOM 76 CG TRP A 5 -0.470 8.055 -14.642 1.00 71.13 C ATOM 77 CD1 TRP A 5 -0.155 9.289 -14.148 1.00 75.34 C ATOM 78 CD2 TRP A 5 -1.137 8.278 -15.890 1.00 25.12 C ATOM 79 NE1 TRP A 5 -0.586 10.265 -15.014 1.00 12.32 N ATOM 80 CE2 TRP A 5 -1.190 9.671 -16.090 1.00 53.21 C ATOM 81 CE3 TRP A 5 -1.691 7.436 -16.858 1.00 0.51 C ATOM 82 CZ2 TRP A 5 -1.778 10.239 -17.218 1.00 24.43 C ATOM 83 CZ3 TRP A 5 -2.274 8.001 -17.976 1.00 43.24 C ATOM 84 CH2 TRP A 5 -2.313 9.391 -18.149 1.00 42.24 C ATOM 0 H TRP A 5 0.854 5.133 -12.433 1.00 35.32 H new ATOM 0 HA TRP A 5 -0.296 7.604 -12.046 1.00 5.21 H new ATOM 0 HB2 TRP A 5 0.887 6.517 -14.098 1.00 74.14 H new ATOM 0 HB3 TRP A 5 -0.708 5.949 -14.549 1.00 74.14 H new ATOM 0 HD1 TRP A 5 0.357 9.471 -13.215 1.00 75.34 H new ATOM 0 HE1 TRP A 5 -0.474 11.270 -14.877 1.00 12.32 H new ATOM 0 HE3 TRP A 5 -1.664 6.363 -16.734 1.00 0.51 H new ATOM 0 HZ2 TRP A 5 -1.810 11.310 -17.353 1.00 24.43 H new ATOM 0 HZ3 TRP A 5 -2.707 7.360 -18.730 1.00 43.24 H new ATOM 0 HH2 TRP A 5 -2.775 9.801 -19.035 1.00 42.24 H new ATOM 95 N LEU A 6 -2.775 7.571 -12.065 1.00 25.41 N ATOM 96 CA LEU A 6 -4.225 7.533 -11.910 1.00 25.35 C ATOM 97 C LEU A 6 -4.634 6.486 -10.878 1.00 55.14 C ATOM 98 O LEU A 6 -5.753 5.975 -10.909 1.00 21.32 O ATOM 99 CB LEU A 6 -4.893 7.232 -13.252 1.00 34.20 C ATOM 100 CG LEU A 6 -4.340 7.986 -14.462 1.00 24.44 C ATOM 101 CD1 LEU A 6 -5.221 7.760 -15.680 1.00 63.24 C ATOM 102 CD2 LEU A 6 -4.220 9.471 -14.155 1.00 52.43 C ATOM 0 H LEU A 6 -2.357 8.486 -11.896 1.00 25.41 H new ATOM 0 HA LEU A 6 -4.555 8.511 -11.559 1.00 25.35 H new ATOM 0 HB2 LEU A 6 -4.808 6.163 -13.446 1.00 34.20 H new ATOM 0 HB3 LEU A 6 -5.956 7.456 -13.164 1.00 34.20 H new ATOM 0 HG LEU A 6 -3.345 7.600 -14.683 1.00 24.44 H new ATOM 0 HD11 LEU A 6 -4.812 8.304 -16.531 1.00 63.24 H new ATOM 0 HD12 LEU A 6 -5.255 6.696 -15.912 1.00 63.24 H new ATOM 0 HD13 LEU A 6 -6.229 8.118 -15.471 1.00 63.24 H new ATOM 0 HD21 LEU A 6 -3.825 9.992 -15.027 1.00 52.43 H new ATOM 0 HD22 LEU A 6 -5.203 9.872 -13.907 1.00 52.43 H new ATOM 0 HD23 LEU A 6 -3.546 9.615 -13.310 1.00 52.43 H new ATOM 114 N GLY A 7 -3.721 6.174 -9.964 1.00 61.21 N ATOM 115 CA GLY A 7 -4.007 5.192 -8.935 1.00 31.51 C ATOM 116 C GLY A 7 -4.988 5.706 -7.899 1.00 65.54 C ATOM 117 O GLY A 7 -5.838 4.960 -7.416 1.00 32.13 O ATOM 0 H GLY A 7 -2.788 6.584 -9.918 1.00 61.21 H new ATOM 0 HA2 GLY A 7 -4.411 4.292 -9.398 1.00 31.51 H new ATOM 0 HA3 GLY A 7 -3.078 4.907 -8.441 1.00 31.51 H new ATOM 121 N GLY A 8 -4.868 6.985 -7.557 1.00 22.44 N ATOM 122 CA GLY A 8 -5.756 7.575 -6.572 1.00 42.13 C ATOM 123 C GLY A 8 -5.118 7.672 -5.200 1.00 55.05 C ATOM 124 O GLY A 8 -5.318 6.802 -4.352 1.00 42.01 O ATOM 0 H GLY A 8 -4.172 7.623 -7.944 1.00 22.44 H new ATOM 0 HA2 GLY A 8 -6.051 8.571 -6.903 1.00 42.13 H new ATOM 0 HA3 GLY A 8 -6.666 6.979 -6.505 1.00 42.13 H new ATOM 128 N CYS A 9 -4.348 8.732 -4.981 1.00 42.14 N ATOM 129 CA CYS A 9 -3.677 8.939 -3.704 1.00 4.31 C ATOM 130 C CYS A 9 -4.644 9.500 -2.666 1.00 33.34 C ATOM 131 O CYS A 9 -5.849 9.583 -2.906 1.00 3.23 O ATOM 132 CB CYS A 9 -2.490 9.889 -3.876 1.00 4.21 C ATOM 133 SG CYS A 9 -2.962 11.615 -4.216 1.00 41.40 S ATOM 0 H CYS A 9 -4.173 9.462 -5.672 1.00 42.14 H new ATOM 0 HA CYS A 9 -3.314 7.973 -3.352 1.00 4.31 H new ATOM 0 HB2 CYS A 9 -1.882 9.861 -2.972 1.00 4.21 H new ATOM 0 HB3 CYS A 9 -1.864 9.527 -4.692 1.00 4.21 H new ATOM 138 N SER A 10 -4.108 9.883 -1.511 1.00 73.51 N ATOM 139 CA SER A 10 -4.924 10.432 -0.434 1.00 70.34 C ATOM 140 C SER A 10 -4.075 11.268 0.518 1.00 21.33 C ATOM 141 O SER A 10 -2.916 11.568 0.233 1.00 11.31 O ATOM 142 CB SER A 10 -5.615 9.305 0.336 1.00 74.02 C ATOM 143 OG SER A 10 -6.866 9.731 0.849 1.00 24.34 O ATOM 0 H SER A 10 -3.112 9.823 -1.297 1.00 73.51 H new ATOM 0 HA SER A 10 -5.682 11.077 -0.878 1.00 70.34 H new ATOM 0 HB2 SER A 10 -5.761 8.447 -0.321 1.00 74.02 H new ATOM 0 HB3 SER A 10 -4.976 8.975 1.155 1.00 74.02 H new ATOM 0 HG SER A 10 -7.289 8.993 1.335 1.00 24.34 H new ATOM 149 N ALA A 11 -4.661 11.640 1.651 1.00 0.15 N ATOM 150 CA ALA A 11 -3.959 12.439 2.648 1.00 41.52 C ATOM 151 C ALA A 11 -2.919 11.605 3.388 1.00 60.03 C ATOM 152 O ALA A 11 -1.970 12.141 3.959 1.00 54.33 O ATOM 153 CB ALA A 11 -4.949 13.046 3.631 1.00 31.53 C ATOM 0 H ALA A 11 -5.620 11.401 1.902 1.00 0.15 H new ATOM 0 HA ALA A 11 -3.438 13.244 2.130 1.00 41.52 H new ATOM 0 HB1 ALA A 11 -4.411 13.640 4.370 1.00 31.53 H new ATOM 0 HB2 ALA A 11 -5.650 13.684 3.094 1.00 31.53 H new ATOM 0 HB3 ALA A 11 -5.496 12.249 4.135 1.00 31.53 H new ATOM 159 N GLY A 12 -3.104 10.288 3.374 1.00 14.41 N ATOM 160 CA GLY A 12 -2.175 9.401 4.048 1.00 4.22 C ATOM 161 C GLY A 12 -1.633 8.323 3.130 1.00 0.25 C ATOM 162 O GLY A 12 -1.150 7.291 3.594 1.00 24.20 O ATOM 0 H GLY A 12 -3.881 9.820 2.908 1.00 14.41 H new ATOM 0 HA2 GLY A 12 -1.346 9.984 4.448 1.00 4.22 H new ATOM 0 HA3 GLY A 12 -2.674 8.934 4.897 1.00 4.22 H new ATOM 166 N GLN A 13 -1.716 8.563 1.826 1.00 65.53 N ATOM 167 CA GLN A 13 -1.232 7.602 0.841 1.00 25.13 C ATOM 168 C GLN A 13 0.026 8.118 0.150 1.00 51.14 C ATOM 169 O GLN A 13 0.466 9.242 0.394 1.00 14.20 O ATOM 170 CB GLN A 13 -2.317 7.313 -0.197 1.00 50.11 C ATOM 171 CG GLN A 13 -3.078 6.023 0.062 1.00 55.14 C ATOM 172 CD GLN A 13 -3.957 5.620 -1.106 1.00 71.12 C ATOM 173 OE1 GLN A 13 -5.147 5.350 -0.939 1.00 2.13 O ATOM 174 NE2 GLN A 13 -3.374 5.577 -2.299 1.00 34.24 N ATOM 0 H GLN A 13 -2.113 9.413 1.427 1.00 65.53 H new ATOM 0 HA GLN A 13 -0.984 6.678 1.363 1.00 25.13 H new ATOM 0 HB2 GLN A 13 -3.022 8.144 -0.214 1.00 50.11 H new ATOM 0 HB3 GLN A 13 -1.859 7.263 -1.185 1.00 50.11 H new ATOM 0 HG2 GLN A 13 -2.368 5.223 0.271 1.00 55.14 H new ATOM 0 HG3 GLN A 13 -3.695 6.142 0.952 1.00 55.14 H new ATOM 0 HE21 GLN A 13 -2.385 5.809 -2.392 1.00 34.24 H new ATOM 0 HE22 GLN A 13 -3.915 5.312 -3.122 1.00 34.24 H new ATOM 183 N THR A 14 0.602 7.289 -0.716 1.00 1.33 N ATOM 184 CA THR A 14 1.810 7.661 -1.442 1.00 32.12 C ATOM 185 C THR A 14 1.734 7.217 -2.898 1.00 65.31 C ATOM 186 O THR A 14 0.864 6.432 -3.274 1.00 75.32 O ATOM 187 CB THR A 14 3.066 7.048 -0.794 1.00 73.32 C ATOM 188 OG1 THR A 14 2.861 6.884 0.613 1.00 33.25 O ATOM 189 CG2 THR A 14 4.283 7.927 -1.035 1.00 43.15 C ATOM 0 H THR A 14 0.251 6.356 -0.931 1.00 1.33 H new ATOM 0 HA THR A 14 1.883 8.748 -1.400 1.00 32.12 H new ATOM 0 HB THR A 14 3.245 6.074 -1.250 1.00 73.32 H new ATOM 0 HG1 THR A 14 3.663 6.492 1.017 1.00 33.25 H new ATOM 0 HG21 THR A 14 5.157 7.474 -0.568 1.00 43.15 H new ATOM 0 HG22 THR A 14 4.454 8.026 -2.107 1.00 43.15 H new ATOM 0 HG23 THR A 14 4.111 8.913 -0.603 1.00 43.15 H new ATOM 197 N CYS A 15 2.653 7.723 -3.714 1.00 73.14 N ATOM 198 CA CYS A 15 2.691 7.378 -5.130 1.00 40.45 C ATOM 199 C CYS A 15 4.054 6.811 -5.516 1.00 22.15 C ATOM 200 O CYS A 15 5.090 7.278 -5.041 1.00 21.32 O ATOM 201 CB CYS A 15 2.379 8.609 -5.985 1.00 32.42 C ATOM 202 SG CYS A 15 0.711 9.292 -5.722 1.00 53.22 S ATOM 0 H CYS A 15 3.381 8.373 -3.419 1.00 73.14 H new ATOM 0 HA CYS A 15 1.934 6.615 -5.312 1.00 40.45 H new ATOM 0 HB2 CYS A 15 3.115 9.384 -5.770 1.00 32.42 H new ATOM 0 HB3 CYS A 15 2.491 8.346 -7.037 1.00 32.42 H new ATOM 207 N CYS A 16 4.046 5.801 -6.379 1.00 51.12 N ATOM 208 CA CYS A 16 5.280 5.169 -6.829 1.00 21.41 C ATOM 209 C CYS A 16 6.253 6.206 -7.382 1.00 53.21 C ATOM 210 O CYS A 16 5.918 7.385 -7.503 1.00 5.00 O ATOM 211 CB CYS A 16 4.978 4.116 -7.897 1.00 63.23 C ATOM 212 SG CYS A 16 4.011 2.697 -7.290 1.00 70.42 S ATOM 0 H CYS A 16 3.198 5.402 -6.781 1.00 51.12 H new ATOM 0 HA CYS A 16 5.744 4.684 -5.970 1.00 21.41 H new ATOM 0 HB2 CYS A 16 4.434 4.589 -8.715 1.00 63.23 H new ATOM 0 HB3 CYS A 16 5.919 3.751 -8.309 1.00 63.23 H new ATOM 217 N LYS A 17 7.458 5.759 -7.717 1.00 4.41 N ATOM 218 CA LYS A 17 8.481 6.647 -8.259 1.00 35.21 C ATOM 219 C LYS A 17 8.017 7.274 -9.570 1.00 11.45 C ATOM 220 O LYS A 17 7.150 6.732 -10.257 1.00 4.54 O ATOM 221 CB LYS A 17 9.785 5.879 -8.482 1.00 44.03 C ATOM 222 CG LYS A 17 11.001 6.777 -8.636 1.00 73.04 C ATOM 223 CD LYS A 17 12.282 6.050 -8.263 1.00 12.42 C ATOM 224 CE LYS A 17 13.508 6.912 -8.524 1.00 73.02 C ATOM 225 NZ LYS A 17 14.032 7.525 -7.272 1.00 53.45 N ATOM 0 H LYS A 17 7.751 4.787 -7.623 1.00 4.41 H new ATOM 0 HA LYS A 17 8.655 7.445 -7.537 1.00 35.21 H new ATOM 0 HB2 LYS A 17 9.947 5.203 -7.642 1.00 44.03 H new ATOM 0 HB3 LYS A 17 9.685 5.261 -9.374 1.00 44.03 H new ATOM 0 HG2 LYS A 17 11.067 7.128 -9.666 1.00 73.04 H new ATOM 0 HG3 LYS A 17 10.885 7.659 -8.006 1.00 73.04 H new ATOM 0 HD2 LYS A 17 12.250 5.771 -7.210 1.00 12.42 H new ATOM 0 HD3 LYS A 17 12.357 5.126 -8.836 1.00 12.42 H new ATOM 0 HE2 LYS A 17 14.287 6.305 -8.985 1.00 73.02 H new ATOM 0 HE3 LYS A 17 13.254 7.698 -9.235 1.00 73.02 H new ATOM 0 HZ1 LYS A 17 14.867 8.104 -7.492 1.00 53.45 H new ATOM 0 HZ2 LYS A 17 13.297 8.125 -6.845 1.00 53.45 H new ATOM 0 HZ3 LYS A 17 14.298 6.775 -6.603 1.00 53.45 H new ATOM 239 N HIS A 18 8.600 8.419 -9.911 1.00 61.03 N ATOM 240 CA HIS A 18 8.248 9.119 -11.141 1.00 53.14 C ATOM 241 C HIS A 18 6.783 9.546 -11.123 1.00 1.31 C ATOM 242 O HIS A 18 6.186 9.797 -12.170 1.00 55.53 O ATOM 243 CB HIS A 18 8.516 8.228 -12.355 1.00 11.31 C ATOM 244 CG HIS A 18 9.827 8.506 -13.023 1.00 63.42 C ATOM 245 ND1 HIS A 18 9.948 8.735 -14.378 1.00 0.35 N ATOM 246 CD2 HIS A 18 11.079 8.591 -12.516 1.00 1.15 C ATOM 247 CE1 HIS A 18 11.218 8.948 -14.674 1.00 54.32 C ATOM 248 NE2 HIS A 18 11.925 8.867 -13.562 1.00 32.23 N ATOM 0 H HIS A 18 9.318 8.881 -9.353 1.00 61.03 H new ATOM 0 HA HIS A 18 8.868 10.013 -11.211 1.00 53.14 H new ATOM 0 HB2 HIS A 18 8.491 7.184 -12.042 1.00 11.31 H new ATOM 0 HB3 HIS A 18 7.713 8.363 -13.079 1.00 11.31 H new ATOM 0 HD2 HIS A 18 11.361 8.465 -11.481 1.00 1.15 H new ATOM 0 HE1 HIS A 18 11.611 9.154 -15.659 1.00 54.32 H new ATOM 0 HE2 HIS A 18 12.935 8.989 -13.491 1.00 32.23 H new ATOM 256 N LEU A 19 6.210 9.626 -9.927 1.00 63.00 N ATOM 257 CA LEU A 19 4.815 10.022 -9.772 1.00 11.21 C ATOM 258 C LEU A 19 4.632 10.901 -8.538 1.00 62.44 C ATOM 259 O LEU A 19 5.447 10.871 -7.616 1.00 34.43 O ATOM 260 CB LEU A 19 3.921 8.785 -9.668 1.00 25.11 C ATOM 261 CG LEU A 19 3.957 7.829 -10.861 1.00 23.12 C ATOM 262 CD1 LEU A 19 3.712 6.399 -10.406 1.00 63.40 C ATOM 263 CD2 LEU A 19 2.931 8.242 -11.906 1.00 30.52 C ATOM 0 H LEU A 19 6.690 9.422 -9.051 1.00 63.00 H new ATOM 0 HA LEU A 19 4.527 10.598 -10.652 1.00 11.21 H new ATOM 0 HB2 LEU A 19 4.206 8.230 -8.774 1.00 25.11 H new ATOM 0 HB3 LEU A 19 2.892 9.116 -9.524 1.00 25.11 H new ATOM 0 HG LEU A 19 4.947 7.880 -11.314 1.00 23.12 H new ATOM 0 HD11 LEU A 19 3.741 5.733 -11.268 1.00 63.40 H new ATOM 0 HD12 LEU A 19 4.484 6.106 -9.695 1.00 63.40 H new ATOM 0 HD13 LEU A 19 2.735 6.332 -9.928 1.00 63.40 H new ATOM 0 HD21 LEU A 19 2.971 7.551 -12.748 1.00 30.52 H new ATOM 0 HD22 LEU A 19 1.934 8.221 -11.466 1.00 30.52 H new ATOM 0 HD23 LEU A 19 3.152 9.251 -12.254 1.00 30.52 H new ATOM 275 N VAL A 20 3.556 11.681 -8.528 1.00 42.11 N ATOM 276 CA VAL A 20 3.264 12.566 -7.407 1.00 22.25 C ATOM 277 C VAL A 20 1.775 12.564 -7.078 1.00 64.14 C ATOM 278 O VAL A 20 0.931 12.488 -7.972 1.00 5.40 O ATOM 279 CB VAL A 20 3.712 14.010 -7.699 1.00 64.03 C ATOM 280 CG1 VAL A 20 5.230 14.102 -7.733 1.00 63.34 C ATOM 281 CG2 VAL A 20 3.111 14.499 -9.008 1.00 50.02 C ATOM 0 H VAL A 20 2.872 11.718 -9.284 1.00 42.11 H new ATOM 0 HA VAL A 20 3.823 12.187 -6.551 1.00 22.25 H new ATOM 0 HB VAL A 20 3.351 14.653 -6.897 1.00 64.03 H new ATOM 0 HG11 VAL A 20 5.528 15.130 -7.941 1.00 63.34 H new ATOM 0 HG12 VAL A 20 5.635 13.795 -6.769 1.00 63.34 H new ATOM 0 HG13 VAL A 20 5.617 13.447 -8.514 1.00 63.34 H new ATOM 0 HG21 VAL A 20 3.438 15.521 -9.199 1.00 50.02 H new ATOM 0 HG22 VAL A 20 3.440 13.854 -9.823 1.00 50.02 H new ATOM 0 HG23 VAL A 20 2.023 14.472 -8.941 1.00 50.02 H new ATOM 291 N CYS A 21 1.459 12.648 -5.791 1.00 11.14 N ATOM 292 CA CYS A 21 0.072 12.656 -5.342 1.00 53.45 C ATOM 293 C CYS A 21 -0.617 13.963 -5.727 1.00 65.24 C ATOM 294 O CYS A 21 -0.511 14.964 -5.019 1.00 54.11 O ATOM 295 CB CYS A 21 0.002 12.458 -3.827 1.00 61.21 C ATOM 296 SG CYS A 21 -1.666 12.669 -3.125 1.00 44.42 S ATOM 0 H CYS A 21 2.145 12.712 -5.039 1.00 11.14 H new ATOM 0 HA CYS A 21 -0.447 11.833 -5.833 1.00 53.45 H new ATOM 0 HB2 CYS A 21 0.362 11.458 -3.585 1.00 61.21 H new ATOM 0 HB3 CYS A 21 0.678 13.165 -3.347 1.00 61.21 H new ATOM 301 N SER A 22 -1.321 13.944 -6.854 1.00 51.44 N ATOM 302 CA SER A 22 -2.024 15.128 -7.336 1.00 21.20 C ATOM 303 C SER A 22 -3.280 15.388 -6.509 1.00 63.34 C ATOM 304 O SER A 22 -4.303 14.727 -6.690 1.00 43.21 O ATOM 305 CB SER A 22 -2.396 14.961 -8.811 1.00 3.33 C ATOM 306 OG SER A 22 -2.611 16.219 -9.428 1.00 25.24 O ATOM 0 H SER A 22 -1.420 13.123 -7.450 1.00 51.44 H new ATOM 0 HA SER A 22 -1.357 15.984 -7.232 1.00 21.20 H new ATOM 0 HB2 SER A 22 -1.601 14.428 -9.332 1.00 3.33 H new ATOM 0 HB3 SER A 22 -3.296 14.352 -8.896 1.00 3.33 H new ATOM 0 HG SER A 22 -2.529 16.125 -10.400 1.00 25.24 H new ATOM 312 N ARG A 23 -3.193 16.355 -5.602 1.00 33.21 N ATOM 313 CA ARG A 23 -4.321 16.702 -4.746 1.00 53.20 C ATOM 314 C ARG A 23 -5.427 17.378 -5.551 1.00 41.54 C ATOM 315 O ARG A 23 -6.585 17.404 -5.135 1.00 0.55 O ATOM 316 CB ARG A 23 -3.865 17.623 -3.613 1.00 44.32 C ATOM 317 CG ARG A 23 -2.622 17.130 -2.891 1.00 3.03 C ATOM 318 CD ARG A 23 -1.475 18.122 -3.013 1.00 75.24 C ATOM 319 NE ARG A 23 -0.557 18.039 -1.881 1.00 43.33 N ATOM 320 CZ ARG A 23 0.486 18.847 -1.720 1.00 74.12 C ATOM 321 NH1 ARG A 23 0.740 19.793 -2.614 1.00 14.03 N ATOM 322 NH2 ARG A 23 1.276 18.709 -0.663 1.00 50.53 N ATOM 0 H ARG A 23 -2.354 16.912 -5.441 1.00 33.21 H new ATOM 0 HA ARG A 23 -4.717 15.781 -4.319 1.00 53.20 H new ATOM 0 HB2 ARG A 23 -3.669 18.615 -4.019 1.00 44.32 H new ATOM 0 HB3 ARG A 23 -4.676 17.728 -2.892 1.00 44.32 H new ATOM 0 HG2 ARG A 23 -2.852 16.967 -1.838 1.00 3.03 H new ATOM 0 HG3 ARG A 23 -2.318 16.168 -3.304 1.00 3.03 H new ATOM 0 HD2 ARG A 23 -0.929 17.933 -3.937 1.00 75.24 H new ATOM 0 HD3 ARG A 23 -1.876 19.133 -3.081 1.00 75.24 H new ATOM 0 HE ARG A 23 -0.725 17.322 -1.175 1.00 43.33 H new ATOM 0 HH11 ARG A 23 0.134 19.902 -3.427 1.00 14.03 H new ATOM 0 HH12 ARG A 23 1.541 20.412 -2.488 1.00 14.03 H new ATOM 0 HH21 ARG A 23 1.083 17.983 0.027 1.00 50.53 H new ATOM 0 HH22 ARG A 23 2.076 19.329 -0.540 1.00 50.53 H new ATOM 336 N ARG A 24 -5.061 17.925 -6.706 1.00 61.34 N ATOM 337 CA ARG A 24 -6.021 18.603 -7.569 1.00 60.52 C ATOM 338 C ARG A 24 -6.748 17.603 -8.464 1.00 40.11 C ATOM 339 O ARG A 24 -7.971 17.649 -8.598 1.00 52.13 O ATOM 340 CB ARG A 24 -5.314 19.653 -8.428 1.00 73.43 C ATOM 341 CG ARG A 24 -4.988 20.934 -7.678 1.00 73.05 C ATOM 342 CD ARG A 24 -5.694 22.133 -8.292 1.00 45.33 C ATOM 343 NE ARG A 24 -5.118 22.505 -9.582 1.00 52.50 N ATOM 344 CZ ARG A 24 -5.314 23.685 -10.161 1.00 71.33 C ATOM 345 NH1 ARG A 24 -6.066 24.602 -9.568 1.00 73.53 N ATOM 346 NH2 ARG A 24 -4.756 23.949 -11.336 1.00 15.10 N ATOM 0 H ARG A 24 -4.107 17.912 -7.066 1.00 61.34 H new ATOM 0 HA ARG A 24 -6.756 19.098 -6.934 1.00 60.52 H new ATOM 0 HB2 ARG A 24 -4.391 19.227 -8.821 1.00 73.43 H new ATOM 0 HB3 ARG A 24 -5.944 19.894 -9.284 1.00 73.43 H new ATOM 0 HG2 ARG A 24 -5.284 20.831 -6.634 1.00 73.05 H new ATOM 0 HG3 ARG A 24 -3.911 21.100 -7.689 1.00 73.05 H new ATOM 0 HD2 ARG A 24 -6.752 21.905 -8.420 1.00 45.33 H new ATOM 0 HD3 ARG A 24 -5.631 22.980 -7.609 1.00 45.33 H new ATOM 0 HE ARG A 24 -4.534 21.822 -10.064 1.00 52.50 H new ATOM 0 HH11 ARG A 24 -6.496 24.403 -8.665 1.00 73.53 H new ATOM 0 HH12 ARG A 24 -6.214 25.507 -10.015 1.00 73.53 H new ATOM 0 HH21 ARG A 24 -4.177 23.246 -11.795 1.00 15.10 H new ATOM 0 HH22 ARG A 24 -4.907 24.855 -11.780 1.00 15.10 H new ATOM 360 N HIS A 25 -5.987 16.701 -9.075 1.00 63.30 N ATOM 361 CA HIS A 25 -6.558 15.690 -9.957 1.00 73.34 C ATOM 362 C HIS A 25 -7.227 14.580 -9.151 1.00 42.23 C ATOM 363 O HIS A 25 -8.192 13.965 -9.604 1.00 4.42 O ATOM 364 CB HIS A 25 -5.475 15.099 -10.860 1.00 22.52 C ATOM 365 CG HIS A 25 -5.190 15.926 -12.075 1.00 51.21 C ATOM 366 ND1 HIS A 25 -5.834 15.740 -13.280 1.00 61.12 N ATOM 367 CD2 HIS A 25 -4.326 16.950 -12.266 1.00 41.33 C ATOM 368 CE1 HIS A 25 -5.377 16.612 -14.161 1.00 3.44 C ATOM 369 NE2 HIS A 25 -4.461 17.359 -13.570 1.00 41.03 N ATOM 0 H HIS A 25 -4.973 16.650 -8.975 1.00 63.30 H new ATOM 0 HA HIS A 25 -7.315 16.171 -10.577 1.00 73.34 H new ATOM 0 HB2 HIS A 25 -4.556 14.985 -10.285 1.00 22.52 H new ATOM 0 HB3 HIS A 25 -5.780 14.101 -11.174 1.00 22.52 H new ATOM 0 HD1 HIS A 25 -6.551 15.038 -13.463 1.00 61.12 H new ATOM 0 HD2 HIS A 25 -3.655 17.368 -11.530 1.00 41.33 H new ATOM 0 HE1 HIS A 25 -5.697 16.699 -15.189 1.00 3.44 H new ATOM 377 N GLY A 26 -6.706 14.329 -7.954 1.00 30.11 N ATOM 378 CA GLY A 26 -7.264 13.293 -7.105 1.00 14.14 C ATOM 379 C GLY A 26 -6.626 11.939 -7.345 1.00 53.43 C ATOM 380 O GLY A 26 -7.170 10.910 -6.946 1.00 31.22 O ATOM 0 H GLY A 26 -5.908 14.825 -7.557 1.00 30.11 H new ATOM 0 HA2 GLY A 26 -7.131 13.573 -6.060 1.00 14.14 H new ATOM 0 HA3 GLY A 26 -8.337 13.222 -7.282 1.00 14.14 H new ATOM 384 N TRP A 27 -5.472 11.940 -8.001 1.00 64.02 N ATOM 385 CA TRP A 27 -4.760 10.702 -8.296 1.00 62.43 C ATOM 386 C TRP A 27 -3.290 10.976 -8.595 1.00 52.45 C ATOM 387 O TRP A 27 -2.905 12.112 -8.874 1.00 1.42 O ATOM 388 CB TRP A 27 -5.409 9.986 -9.482 1.00 33.02 C ATOM 389 CG TRP A 27 -5.416 10.804 -10.738 1.00 30.50 C ATOM 390 CD1 TRP A 27 -4.328 11.277 -11.413 1.00 43.33 C ATOM 391 CD2 TRP A 27 -6.566 11.245 -11.467 1.00 75.42 C ATOM 392 NE1 TRP A 27 -4.732 11.986 -12.519 1.00 13.55 N ATOM 393 CE2 TRP A 27 -6.101 11.980 -12.575 1.00 1.45 C ATOM 394 CE3 TRP A 27 -7.944 11.088 -11.294 1.00 32.11 C ATOM 395 CZ2 TRP A 27 -6.965 12.558 -13.501 1.00 33.32 C ATOM 396 CZ3 TRP A 27 -8.801 11.662 -12.214 1.00 22.20 C ATOM 397 CH2 TRP A 27 -8.309 12.389 -13.307 1.00 33.45 C ATOM 0 H TRP A 27 -5.009 12.784 -8.339 1.00 64.02 H new ATOM 0 HA TRP A 27 -4.819 10.061 -7.416 1.00 62.43 H new ATOM 0 HB2 TRP A 27 -4.878 9.052 -9.668 1.00 33.02 H new ATOM 0 HB3 TRP A 27 -6.435 9.724 -9.222 1.00 33.02 H new ATOM 0 HD1 TRP A 27 -3.301 11.118 -11.121 1.00 43.33 H new ATOM 0 HE1 TRP A 27 -4.113 12.442 -13.189 1.00 13.55 H new ATOM 0 HE3 TRP A 27 -8.332 10.528 -10.456 1.00 32.11 H new ATOM 0 HZ2 TRP A 27 -6.588 13.120 -14.343 1.00 33.32 H new ATOM 0 HZ3 TRP A 27 -9.868 11.549 -12.089 1.00 22.20 H new ATOM 0 HH2 TRP A 27 -9.004 12.824 -14.010 1.00 33.45 H new ATOM 408 N CYS A 28 -2.473 9.930 -8.537 1.00 12.21 N ATOM 409 CA CYS A 28 -1.045 10.059 -8.801 1.00 73.44 C ATOM 410 C CYS A 28 -0.794 10.447 -10.256 1.00 13.35 C ATOM 411 O CYS A 28 -1.273 9.787 -11.178 1.00 14.33 O ATOM 412 CB CYS A 28 -0.326 8.747 -8.481 1.00 60.23 C ATOM 413 SG CYS A 28 -0.572 8.161 -6.774 1.00 1.42 S ATOM 0 H CYS A 28 -2.776 8.983 -8.309 1.00 12.21 H new ATOM 0 HA CYS A 28 -0.652 10.848 -8.159 1.00 73.44 H new ATOM 0 HB2 CYS A 28 -0.672 7.978 -9.171 1.00 60.23 H new ATOM 0 HB3 CYS A 28 0.741 8.877 -8.659 1.00 60.23 H new ATOM 418 N VAL A 29 -0.039 11.524 -10.453 1.00 34.42 N ATOM 419 CA VAL A 29 0.277 12.000 -11.794 1.00 0.11 C ATOM 420 C VAL A 29 1.770 11.886 -12.079 1.00 42.35 C ATOM 421 O VAL A 29 2.581 11.770 -11.161 1.00 30.45 O ATOM 422 CB VAL A 29 -0.161 13.464 -11.987 1.00 74.03 C ATOM 423 CG1 VAL A 29 -1.678 13.573 -11.973 1.00 54.51 C ATOM 424 CG2 VAL A 29 0.455 14.350 -10.916 1.00 4.41 C ATOM 0 H VAL A 29 0.365 12.083 -9.701 1.00 34.42 H new ATOM 0 HA VAL A 29 -0.273 11.369 -12.492 1.00 0.11 H new ATOM 0 HB VAL A 29 0.195 13.807 -12.958 1.00 74.03 H new ATOM 0 HG11 VAL A 29 -1.969 14.614 -12.111 1.00 54.51 H new ATOM 0 HG12 VAL A 29 -2.094 12.970 -12.780 1.00 54.51 H new ATOM 0 HG13 VAL A 29 -2.060 13.213 -11.018 1.00 54.51 H new ATOM 0 HG21 VAL A 29 0.135 15.381 -11.068 1.00 4.41 H new ATOM 0 HG22 VAL A 29 0.131 14.011 -9.932 1.00 4.41 H new ATOM 0 HG23 VAL A 29 1.542 14.295 -10.979 1.00 4.41 H new ATOM 434 N TRP A 30 2.126 11.922 -13.358 1.00 64.43 N ATOM 435 CA TRP A 30 3.523 11.823 -13.765 1.00 65.14 C ATOM 436 C TRP A 30 4.345 12.961 -13.171 1.00 44.10 C ATOM 437 O TRP A 30 4.119 14.131 -13.482 1.00 65.45 O ATOM 438 CB TRP A 30 3.634 11.840 -15.291 1.00 10.01 C ATOM 439 CG TRP A 30 3.116 10.591 -15.938 1.00 53.51 C ATOM 440 CD1 TRP A 30 2.187 10.511 -16.937 1.00 24.55 C ATOM 441 CD2 TRP A 30 3.495 9.246 -15.630 1.00 70.31 C ATOM 442 NE1 TRP A 30 1.967 9.195 -17.268 1.00 13.33 N ATOM 443 CE2 TRP A 30 2.757 8.400 -16.481 1.00 63.23 C ATOM 444 CE3 TRP A 30 4.387 8.673 -14.720 1.00 22.03 C ATOM 445 CZ2 TRP A 30 2.885 7.014 -16.446 1.00 63.23 C ATOM 446 CZ3 TRP A 30 4.513 7.297 -14.686 1.00 12.20 C ATOM 447 CH2 TRP A 30 3.766 6.480 -15.545 1.00 41.11 C ATOM 0 H TRP A 30 1.467 12.019 -14.131 1.00 64.43 H new ATOM 0 HA TRP A 30 3.919 10.879 -13.389 1.00 65.14 H new ATOM 0 HB2 TRP A 30 3.083 12.697 -15.679 1.00 10.01 H new ATOM 0 HB3 TRP A 30 4.678 11.979 -15.571 1.00 10.01 H new ATOM 0 HD1 TRP A 30 1.698 11.356 -17.398 1.00 24.55 H new ATOM 0 HE1 TRP A 30 1.320 8.864 -17.984 1.00 13.33 H new ATOM 0 HE3 TRP A 30 4.968 9.294 -14.055 1.00 22.03 H new ATOM 0 HZ2 TRP A 30 2.309 6.383 -17.107 1.00 63.23 H new ATOM 0 HZ3 TRP A 30 5.199 6.844 -13.985 1.00 12.20 H new ATOM 0 HH2 TRP A 30 3.888 5.408 -15.495 1.00 41.11 H new ATOM 458 N ASP A 31 5.299 12.612 -12.315 1.00 22.12 N ATOM 459 CA ASP A 31 6.156 13.605 -11.678 1.00 10.32 C ATOM 460 C ASP A 31 7.120 14.220 -12.688 1.00 72.31 C ATOM 461 O ASP A 31 7.927 13.519 -13.297 1.00 30.21 O ATOM 462 CB ASP A 31 6.939 12.972 -10.527 1.00 63.41 C ATOM 463 CG ASP A 31 7.818 13.973 -9.804 1.00 45.25 C ATOM 464 OD1 ASP A 31 7.434 15.159 -9.737 1.00 43.33 O ATOM 465 OD2 ASP A 31 8.891 13.571 -9.307 1.00 3.22 O ATOM 0 H ASP A 31 5.498 11.648 -12.046 1.00 22.12 H new ATOM 0 HA ASP A 31 5.520 14.396 -11.282 1.00 10.32 H new ATOM 0 HB2 ASP A 31 6.241 12.528 -9.818 1.00 63.41 H new ATOM 0 HB3 ASP A 31 7.558 12.163 -10.915 1.00 63.41 H new ATOM 470 N GLY A 32 7.028 15.535 -12.862 1.00 22.21 N ATOM 471 CA GLY A 32 7.897 16.221 -13.800 1.00 53.23 C ATOM 472 C GLY A 32 7.143 16.759 -15.001 1.00 5.24 C ATOM 473 O GLY A 32 7.635 17.638 -15.710 1.00 22.22 O ATOM 0 H GLY A 32 6.368 16.137 -12.370 1.00 22.21 H new ATOM 0 HA2 GLY A 32 8.399 17.044 -13.291 1.00 53.23 H new ATOM 0 HA3 GLY A 32 8.674 15.536 -14.139 1.00 53.23 H new ATOM 477 N THR A 33 5.946 16.230 -15.232 1.00 12.34 N ATOM 478 CA THR A 33 5.124 16.660 -16.356 1.00 3.30 C ATOM 479 C THR A 33 3.871 17.383 -15.876 1.00 51.33 C ATOM 480 O THR A 33 3.424 18.349 -16.495 1.00 52.05 O ATOM 481 CB THR A 33 4.709 15.467 -17.237 1.00 44.14 C ATOM 482 OG1 THR A 33 3.702 14.695 -16.574 1.00 65.20 O ATOM 483 CG2 THR A 33 5.908 14.584 -17.552 1.00 54.41 C ATOM 0 H THR A 33 5.524 15.502 -14.655 1.00 12.34 H new ATOM 0 HA THR A 33 5.731 17.345 -16.948 1.00 3.30 H new ATOM 0 HB THR A 33 4.309 15.857 -18.173 1.00 44.14 H new ATOM 0 HG1 THR A 33 3.941 14.587 -15.630 1.00 65.20 H new ATOM 0 HG21 THR A 33 5.590 13.748 -18.175 1.00 54.41 H new ATOM 0 HG22 THR A 33 6.660 15.167 -18.083 1.00 54.41 H new ATOM 0 HG23 THR A 33 6.333 14.203 -16.623 1.00 54.41 H new ATOM 491 N PHE A 34 3.308 16.910 -14.769 1.00 52.44 N ATOM 492 CA PHE A 34 2.105 17.512 -14.207 1.00 13.35 C ATOM 493 C PHE A 34 2.281 19.018 -14.031 1.00 32.23 C ATOM 494 O PHE A 34 3.394 19.537 -14.109 1.00 63.34 O ATOM 495 CB PHE A 34 1.767 16.866 -12.861 1.00 41.32 C ATOM 496 CG PHE A 34 2.682 17.288 -11.747 1.00 63.14 C ATOM 497 CD1 PHE A 34 3.994 16.843 -11.705 1.00 32.03 C ATOM 498 CD2 PHE A 34 2.231 18.130 -10.743 1.00 63.44 C ATOM 499 CE1 PHE A 34 4.838 17.229 -10.680 1.00 74.14 C ATOM 500 CE2 PHE A 34 3.071 18.519 -9.717 1.00 12.23 C ATOM 501 CZ PHE A 34 4.376 18.069 -9.686 1.00 30.01 C ATOM 0 H PHE A 34 3.665 16.112 -14.244 1.00 52.44 H new ATOM 0 HA PHE A 34 1.284 17.339 -14.902 1.00 13.35 H new ATOM 0 HB2 PHE A 34 0.741 17.119 -12.593 1.00 41.32 H new ATOM 0 HB3 PHE A 34 1.811 15.782 -12.966 1.00 41.32 H new ATOM 0 HD1 PHE A 34 4.361 16.188 -12.481 1.00 32.03 H new ATOM 0 HD2 PHE A 34 1.212 18.486 -10.763 1.00 63.44 H new ATOM 0 HE1 PHE A 34 5.858 16.874 -10.657 1.00 74.14 H new ATOM 0 HE2 PHE A 34 2.707 19.175 -8.940 1.00 12.23 H new ATOM 0 HZ PHE A 34 5.034 18.373 -8.886 1.00 30.01 H new ATOM 511 N SER A 35 1.173 19.713 -13.793 1.00 4.33 N ATOM 512 CA SER A 35 1.204 21.160 -13.610 1.00 33.31 C ATOM 513 C SER A 35 1.705 21.856 -14.871 1.00 43.22 C ATOM 514 O SER A 35 0.933 22.134 -15.787 1.00 62.15 O ATOM 515 CB SER A 35 2.095 21.526 -12.422 1.00 45.42 C ATOM 516 OG SER A 35 1.840 22.849 -11.981 1.00 74.34 O ATOM 0 H SER A 35 0.244 19.298 -13.722 1.00 4.33 H new ATOM 0 HA SER A 35 0.187 21.498 -13.409 1.00 33.31 H new ATOM 0 HB2 SER A 35 1.921 20.827 -11.604 1.00 45.42 H new ATOM 0 HB3 SER A 35 3.143 21.430 -12.706 1.00 45.42 H new ATOM 0 HG SER A 35 2.421 23.058 -11.220 1.00 74.34 H new TER 522 SER A 35