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 150:sc= -0.18 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.209 K(o=0.028,f=-0.95) USER MOD Single : A 1 GLU N :NH3+ -114:sc= 0.117 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc=0.000594 USER MOD Single : A 13 GLN : amide:sc= -2.01 K(o=-2,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=-0.009) USER MOD Single : A 33 THR OG1 : rot -44:sc= -0.623 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.098 -0.126 -0.135 1.00 74.43 N ATOM 2 CA GLU A 1 2.161 0.099 -1.107 1.00 52.05 C ATOM 3 C GLU A 1 1.917 1.385 -1.893 1.00 34.45 C ATOM 4 O GLU A 1 0.898 2.052 -1.712 1.00 13.04 O ATOM 5 CB GLU A 1 2.263 -1.087 -2.069 1.00 1.11 C ATOM 6 CG GLU A 1 3.140 -2.215 -1.552 1.00 74.42 C ATOM 7 CD GLU A 1 2.367 -3.503 -1.338 1.00 2.45 C ATOM 8 OE1 GLU A 1 2.238 -4.284 -2.303 1.00 72.11 O ATOM 9 OE2 GLU A 1 1.892 -3.728 -0.205 1.00 61.21 O ATOM 0 H1 GLU A 1 1.486 -0.054 0.827 1.00 74.43 H new ATOM 0 H2 GLU A 1 0.354 0.589 -0.263 1.00 74.43 H new ATOM 0 H3 GLU A 1 0.695 -1.074 -0.275 1.00 74.43 H new ATOM 0 HA GLU A 1 3.100 0.198 -0.563 1.00 52.05 H new ATOM 0 HB2 GLU A 1 1.263 -1.475 -2.262 1.00 1.11 H new ATOM 0 HB3 GLU A 1 2.659 -0.738 -3.023 1.00 1.11 H new ATOM 0 HG2 GLU A 1 3.949 -2.395 -2.260 1.00 74.42 H new ATOM 0 HG3 GLU A 1 3.600 -1.911 -0.612 1.00 74.42 H new ATOM 16 N CYS A 2 2.859 1.726 -2.765 1.00 10.32 N ATOM 17 CA CYS A 2 2.749 2.932 -3.578 1.00 33.45 C ATOM 18 C CYS A 2 1.774 2.722 -4.733 1.00 32.55 C ATOM 19 O CYS A 2 1.632 1.611 -5.245 1.00 22.04 O ATOM 20 CB CYS A 2 4.121 3.333 -4.121 1.00 25.21 C ATOM 21 SG CYS A 2 4.751 2.237 -5.433 1.00 23.34 S ATOM 0 H CYS A 2 3.708 1.184 -2.927 1.00 10.32 H new ATOM 0 HA CYS A 2 2.368 3.733 -2.945 1.00 33.45 H new ATOM 0 HB2 CYS A 2 4.063 4.350 -4.509 1.00 25.21 H new ATOM 0 HB3 CYS A 2 4.836 3.345 -3.298 1.00 25.21 H new ATOM 26 N ARG A 3 1.104 3.796 -5.137 1.00 65.14 N ATOM 27 CA ARG A 3 0.142 3.730 -6.231 1.00 24.42 C ATOM 28 C ARG A 3 0.777 4.184 -7.542 1.00 24.31 C ATOM 29 O ARG A 3 1.775 4.906 -7.543 1.00 73.21 O ATOM 30 CB ARG A 3 -1.079 4.595 -5.917 1.00 12.23 C ATOM 31 CG ARG A 3 -1.740 4.257 -4.590 1.00 53.24 C ATOM 32 CD ARG A 3 -3.181 3.811 -4.784 1.00 12.11 C ATOM 33 NE ARG A 3 -3.269 2.534 -5.486 1.00 60.41 N ATOM 34 CZ ARG A 3 -2.977 1.365 -4.926 1.00 1.34 C ATOM 35 NH1 ARG A 3 -2.581 1.313 -3.661 1.00 43.44 N ATOM 36 NH2 ARG A 3 -3.081 0.246 -5.630 1.00 35.41 N ATOM 0 H ARG A 3 1.209 4.722 -4.723 1.00 65.14 H new ATOM 0 HA ARG A 3 -0.175 2.693 -6.341 1.00 24.42 H new ATOM 0 HB2 ARG A 3 -0.779 5.643 -5.907 1.00 12.23 H new ATOM 0 HB3 ARG A 3 -1.810 4.481 -6.717 1.00 12.23 H new ATOM 0 HG2 ARG A 3 -1.177 3.467 -4.093 1.00 53.24 H new ATOM 0 HG3 ARG A 3 -1.712 5.129 -3.936 1.00 53.24 H new ATOM 0 HD2 ARG A 3 -3.668 3.725 -3.812 1.00 12.11 H new ATOM 0 HD3 ARG A 3 -3.723 4.572 -5.346 1.00 12.11 H new ATOM 0 HE ARG A 3 -3.571 2.539 -6.460 1.00 60.41 H new ATOM 0 HH11 ARG A 3 -2.500 2.172 -3.116 1.00 43.44 H new ATOM 0 HH12 ARG A 3 -2.357 0.414 -3.233 1.00 43.44 H new ATOM 0 HH21 ARG A 3 -3.385 0.282 -6.603 1.00 35.41 H new ATOM 0 HH22 ARG A 3 -2.856 -0.651 -5.199 1.00 35.41 H new ATOM 50 N TYR A 4 0.193 3.755 -8.655 1.00 44.44 N ATOM 51 CA TYR A 4 0.703 4.115 -9.973 1.00 45.31 C ATOM 52 C TYR A 4 -0.117 5.247 -10.584 1.00 42.13 C ATOM 53 O TYR A 4 -0.982 5.826 -9.928 1.00 32.04 O ATOM 54 CB TYR A 4 0.685 2.899 -10.900 1.00 32.30 C ATOM 55 CG TYR A 4 -0.688 2.287 -11.069 1.00 43.20 C ATOM 56 CD1 TYR A 4 -1.140 1.298 -10.204 1.00 14.50 C ATOM 57 CD2 TYR A 4 -1.531 2.697 -12.094 1.00 13.21 C ATOM 58 CE1 TYR A 4 -2.393 0.736 -10.355 1.00 14.42 C ATOM 59 CE2 TYR A 4 -2.786 2.142 -12.251 1.00 73.24 C ATOM 60 CZ TYR A 4 -3.213 1.162 -11.380 1.00 23.34 C ATOM 61 OH TYR A 4 -4.462 0.605 -11.534 1.00 64.10 O ATOM 0 H TYR A 4 -0.634 3.158 -8.671 1.00 44.44 H new ATOM 0 HA TYR A 4 1.731 4.458 -9.855 1.00 45.31 H new ATOM 0 HB2 TYR A 4 1.066 3.193 -11.878 1.00 32.30 H new ATOM 0 HB3 TYR A 4 1.365 2.143 -10.507 1.00 32.30 H new ATOM 0 HD1 TYR A 4 -0.501 0.963 -9.400 1.00 14.50 H new ATOM 0 HD2 TYR A 4 -1.200 3.463 -12.780 1.00 13.21 H new ATOM 0 HE1 TYR A 4 -2.729 -0.033 -9.675 1.00 14.42 H new ATOM 0 HE2 TYR A 4 -3.430 2.474 -13.052 1.00 73.24 H new ATOM 0 HH TYR A 4 -4.911 1.016 -12.302 1.00 64.10 H new ATOM 71 N TRP A 5 0.162 5.556 -11.846 1.00 33.15 N ATOM 72 CA TRP A 5 -0.550 6.618 -12.547 1.00 52.13 C ATOM 73 C TRP A 5 -2.059 6.444 -12.412 1.00 22.13 C ATOM 74 O TRP A 5 -2.584 5.342 -12.577 1.00 41.02 O ATOM 75 CB TRP A 5 -0.157 6.634 -14.025 1.00 61.43 C ATOM 76 CG TRP A 5 -0.447 7.938 -14.704 1.00 14.24 C ATOM 77 CD1 TRP A 5 -0.133 9.187 -14.248 1.00 61.30 C ATOM 78 CD2 TRP A 5 -1.112 8.122 -15.958 1.00 53.41 C ATOM 79 NE1 TRP A 5 -0.562 10.136 -15.144 1.00 33.01 N ATOM 80 CE2 TRP A 5 -1.165 9.509 -16.202 1.00 34.22 C ATOM 81 CE3 TRP A 5 -1.666 7.251 -16.900 1.00 40.42 C ATOM 82 CZ2 TRP A 5 -1.751 10.041 -17.347 1.00 72.03 C ATOM 83 CZ3 TRP A 5 -2.247 7.781 -18.036 1.00 53.24 C ATOM 84 CH2 TRP A 5 -2.286 9.165 -18.253 1.00 4.13 C ATOM 0 H TRP A 5 0.875 5.087 -12.404 1.00 33.15 H new ATOM 0 HA TRP A 5 -0.271 7.569 -12.093 1.00 52.13 H new ATOM 0 HB2 TRP A 5 0.907 6.416 -14.113 1.00 61.43 H new ATOM 0 HB3 TRP A 5 -0.689 5.837 -14.544 1.00 61.43 H new ATOM 0 HD1 TRP A 5 0.377 9.397 -13.320 1.00 61.30 H new ATOM 0 HE1 TRP A 5 -0.450 11.144 -15.038 1.00 33.01 H new ATOM 0 HE3 TRP A 5 -1.640 6.183 -16.743 1.00 40.42 H new ATOM 0 HZ2 TRP A 5 -1.783 11.107 -17.515 1.00 72.03 H new ATOM 0 HZ3 TRP A 5 -2.679 7.117 -18.770 1.00 53.24 H new ATOM 0 HH2 TRP A 5 -2.747 9.548 -19.152 1.00 4.13 H new ATOM 95 N LEU A 6 -2.751 7.537 -12.110 1.00 74.42 N ATOM 96 CA LEU A 6 -4.201 7.504 -11.953 1.00 13.42 C ATOM 97 C LEU A 6 -4.612 6.486 -10.894 1.00 64.43 C ATOM 98 O LEU A 6 -5.730 5.974 -10.911 1.00 71.44 O ATOM 99 CB LEU A 6 -4.872 7.169 -13.286 1.00 45.24 C ATOM 100 CG LEU A 6 -4.313 7.885 -14.517 1.00 20.22 C ATOM 101 CD1 LEU A 6 -5.197 7.633 -15.728 1.00 54.01 C ATOM 102 CD2 LEU A 6 -4.181 9.377 -14.252 1.00 1.44 C ATOM 0 H LEU A 6 -2.332 8.456 -11.969 1.00 74.42 H new ATOM 0 HA LEU A 6 -4.528 8.492 -11.627 1.00 13.42 H new ATOM 0 HB2 LEU A 6 -4.794 6.094 -13.449 1.00 45.24 H new ATOM 0 HB3 LEU A 6 -5.933 7.403 -13.205 1.00 45.24 H new ATOM 0 HG LEU A 6 -3.321 7.485 -14.727 1.00 20.22 H new ATOM 0 HD11 LEU A 6 -4.784 8.150 -16.594 1.00 54.01 H new ATOM 0 HD12 LEU A 6 -5.240 6.563 -15.931 1.00 54.01 H new ATOM 0 HD13 LEU A 6 -6.202 8.005 -15.529 1.00 54.01 H new ATOM 0 HD21 LEU A 6 -3.782 9.870 -15.138 1.00 1.44 H new ATOM 0 HD22 LEU A 6 -5.161 9.793 -14.016 1.00 1.44 H new ATOM 0 HD23 LEU A 6 -3.506 9.539 -13.412 1.00 1.44 H new ATOM 114 N GLY A 7 -3.698 6.198 -9.972 1.00 33.42 N ATOM 115 CA GLY A 7 -3.985 5.243 -8.917 1.00 3.01 C ATOM 116 C GLY A 7 -4.972 5.781 -7.900 1.00 40.24 C ATOM 117 O GLY A 7 -5.837 5.051 -7.418 1.00 4.34 O ATOM 0 H GLY A 7 -2.765 6.608 -9.937 1.00 33.42 H new ATOM 0 HA2 GLY A 7 -4.384 4.329 -9.357 1.00 3.01 H new ATOM 0 HA3 GLY A 7 -3.057 4.975 -8.412 1.00 3.01 H new ATOM 121 N GLY A 8 -4.842 7.063 -7.573 1.00 13.42 N ATOM 122 CA GLY A 8 -5.736 7.676 -6.607 1.00 43.43 C ATOM 123 C GLY A 8 -5.098 7.825 -5.240 1.00 73.41 C ATOM 124 O GLY A 8 -5.288 6.981 -4.364 1.00 21.35 O ATOM 0 H GLY A 8 -4.134 7.688 -7.959 1.00 13.42 H new ATOM 0 HA2 GLY A 8 -6.042 8.657 -6.971 1.00 43.43 H new ATOM 0 HA3 GLY A 8 -6.640 7.073 -6.519 1.00 43.43 H new ATOM 128 N CYS A 9 -4.339 8.899 -5.057 1.00 3.35 N ATOM 129 CA CYS A 9 -3.669 9.155 -3.787 1.00 43.13 C ATOM 130 C CYS A 9 -4.640 9.746 -2.769 1.00 23.30 C ATOM 131 O CYS A 9 -5.842 9.829 -3.018 1.00 73.22 O ATOM 132 CB CYS A 9 -2.487 10.105 -3.993 1.00 13.34 C ATOM 133 SG CYS A 9 -2.970 11.826 -4.348 1.00 60.41 S ATOM 0 H CYS A 9 -4.172 9.607 -5.772 1.00 3.35 H new ATOM 0 HA CYS A 9 -3.300 8.205 -3.401 1.00 43.13 H new ATOM 0 HB2 CYS A 9 -1.863 10.091 -3.099 1.00 13.34 H new ATOM 0 HB3 CYS A 9 -1.875 9.734 -4.815 1.00 13.34 H new ATOM 138 N SER A 10 -4.108 10.155 -1.621 1.00 75.22 N ATOM 139 CA SER A 10 -4.928 10.735 -0.563 1.00 62.54 C ATOM 140 C SER A 10 -4.080 11.590 0.373 1.00 11.11 C ATOM 141 O SER A 10 -2.918 11.878 0.088 1.00 72.45 O ATOM 142 CB SER A 10 -5.629 9.631 0.231 1.00 70.34 C ATOM 143 OG SER A 10 -6.906 10.055 0.675 1.00 21.23 O ATOM 0 H SER A 10 -3.114 10.096 -1.400 1.00 75.22 H new ATOM 0 HA SER A 10 -5.681 11.372 -1.028 1.00 62.54 H new ATOM 0 HB2 SER A 10 -5.733 8.742 -0.391 1.00 70.34 H new ATOM 0 HB3 SER A 10 -5.017 9.351 1.088 1.00 70.34 H new ATOM 0 HG SER A 10 -7.334 9.331 1.178 1.00 21.23 H new ATOM 149 N ALA A 11 -4.671 11.994 1.493 1.00 71.21 N ATOM 150 CA ALA A 11 -3.971 12.815 2.473 1.00 30.31 C ATOM 151 C ALA A 11 -2.938 11.995 3.238 1.00 64.30 C ATOM 152 O ALA A 11 -1.990 12.541 3.801 1.00 50.53 O ATOM 153 CB ALA A 11 -4.964 13.448 3.437 1.00 62.32 C ATOM 0 H ALA A 11 -5.633 11.766 1.744 1.00 71.21 H new ATOM 0 HA ALA A 11 -3.445 13.606 1.939 1.00 30.31 H new ATOM 0 HB1 ALA A 11 -4.427 14.058 4.163 1.00 62.32 H new ATOM 0 HB2 ALA A 11 -5.662 14.075 2.881 1.00 62.32 H new ATOM 0 HB3 ALA A 11 -5.515 12.665 3.958 1.00 62.32 H new ATOM 159 N GLY A 12 -3.127 10.679 3.255 1.00 74.22 N ATOM 160 CA GLY A 12 -2.204 9.805 3.955 1.00 41.04 C ATOM 161 C GLY A 12 -1.660 8.704 3.065 1.00 12.52 C ATOM 162 O GLY A 12 -1.180 7.683 3.555 1.00 31.24 O ATOM 0 H GLY A 12 -3.903 10.202 2.796 1.00 74.22 H new ATOM 0 HA2 GLY A 12 -1.375 10.395 4.346 1.00 41.04 H new ATOM 0 HA3 GLY A 12 -2.709 9.359 4.812 1.00 41.04 H new ATOM 166 N GLN A 13 -1.737 8.913 1.755 1.00 71.42 N ATOM 167 CA GLN A 13 -1.251 7.928 0.796 1.00 64.04 C ATOM 168 C GLN A 13 0.007 8.428 0.093 1.00 25.21 C ATOM 169 O GLN A 13 0.441 9.561 0.304 1.00 41.12 O ATOM 170 CB GLN A 13 -2.334 7.612 -0.237 1.00 31.12 C ATOM 171 CG GLN A 13 -3.097 6.329 0.055 1.00 45.45 C ATOM 172 CD GLN A 13 -3.970 5.894 -1.105 1.00 71.42 C ATOM 173 OE1 GLN A 13 -5.161 5.629 -0.935 1.00 43.04 O ATOM 174 NE2 GLN A 13 -3.382 5.817 -2.293 1.00 72.53 N ATOM 0 H GLN A 13 -2.131 9.754 1.334 1.00 71.42 H new ATOM 0 HA GLN A 13 -1.004 7.018 1.343 1.00 64.04 H new ATOM 0 HB2 GLN A 13 -3.039 8.443 -0.278 1.00 31.12 H new ATOM 0 HB3 GLN A 13 -1.874 7.535 -1.222 1.00 31.12 H new ATOM 0 HG2 GLN A 13 -2.389 5.535 0.290 1.00 45.45 H new ATOM 0 HG3 GLN A 13 -3.719 6.473 0.939 1.00 45.45 H new ATOM 0 HE21 GLN A 13 -2.393 6.046 -2.388 1.00 72.53 H new ATOM 0 HE22 GLN A 13 -3.920 5.529 -3.110 1.00 72.53 H new ATOM 183 N THR A 14 0.591 7.575 -0.743 1.00 70.22 N ATOM 184 CA THR A 14 1.800 7.929 -1.476 1.00 21.13 C ATOM 185 C THR A 14 1.729 7.447 -2.920 1.00 52.33 C ATOM 186 O THR A 14 0.858 6.654 -3.279 1.00 22.43 O ATOM 187 CB THR A 14 3.055 7.334 -0.810 1.00 21.15 C ATOM 188 OG1 THR A 14 2.845 7.201 0.601 1.00 51.43 O ATOM 189 CG2 THR A 14 4.271 8.211 -1.066 1.00 63.10 C ATOM 0 H THR A 14 0.246 6.633 -0.929 1.00 70.22 H new ATOM 0 HA THR A 14 1.871 9.017 -1.462 1.00 21.13 H new ATOM 0 HB THR A 14 3.238 6.351 -1.244 1.00 21.15 H new ATOM 0 HG1 THR A 14 3.647 6.821 1.017 1.00 51.43 H new ATOM 0 HG21 THR A 14 5.145 7.770 -0.586 1.00 63.10 H new ATOM 0 HG22 THR A 14 4.446 8.286 -2.139 1.00 63.10 H new ATOM 0 HG23 THR A 14 4.095 9.206 -0.656 1.00 63.10 H new ATOM 197 N CYS A 15 2.650 7.931 -3.747 1.00 10.34 N ATOM 198 CA CYS A 15 2.692 7.550 -5.153 1.00 43.21 C ATOM 199 C CYS A 15 4.058 6.976 -5.520 1.00 74.13 C ATOM 200 O CYS A 15 5.091 7.456 -5.054 1.00 23.11 O ATOM 201 CB CYS A 15 2.379 8.757 -6.040 1.00 3.12 C ATOM 202 SG CYS A 15 0.714 9.452 -5.789 1.00 2.22 S ATOM 0 H CYS A 15 3.378 8.588 -3.467 1.00 10.34 H new ATOM 0 HA CYS A 15 1.937 6.781 -5.318 1.00 43.21 H new ATOM 0 HB2 CYS A 15 3.118 9.535 -5.850 1.00 3.12 H new ATOM 0 HB3 CYS A 15 2.485 8.464 -7.085 1.00 3.12 H new ATOM 207 N CYS A 16 4.054 5.946 -6.359 1.00 74.53 N ATOM 208 CA CYS A 16 5.290 5.305 -6.790 1.00 22.40 C ATOM 209 C CYS A 16 6.260 6.329 -7.372 1.00 10.24 C ATOM 210 O CYS A 16 5.924 7.504 -7.522 1.00 14.13 O ATOM 211 CB CYS A 16 4.993 4.221 -7.828 1.00 73.12 C ATOM 212 SG CYS A 16 4.028 2.817 -7.182 1.00 64.12 S ATOM 0 H CYS A 16 3.207 5.537 -6.754 1.00 74.53 H new ATOM 0 HA CYS A 16 5.754 4.846 -5.917 1.00 22.40 H new ATOM 0 HB2 CYS A 16 4.450 4.669 -8.660 1.00 73.12 H new ATOM 0 HB3 CYS A 16 5.936 3.847 -8.227 1.00 73.12 H new ATOM 217 N LYS A 17 7.466 5.876 -7.698 1.00 35.21 N ATOM 218 CA LYS A 17 8.485 6.751 -8.265 1.00 20.44 C ATOM 219 C LYS A 17 8.020 7.340 -9.592 1.00 74.44 C ATOM 220 O LYS A 17 7.153 6.777 -10.263 1.00 1.22 O ATOM 221 CB LYS A 17 9.792 5.981 -8.466 1.00 62.23 C ATOM 222 CG LYS A 17 11.025 6.868 -8.478 1.00 20.12 C ATOM 223 CD LYS A 17 11.990 6.496 -7.365 1.00 23.31 C ATOM 224 CE LYS A 17 12.521 5.081 -7.538 1.00 23.13 C ATOM 225 NZ LYS A 17 13.781 4.864 -6.774 1.00 1.12 N ATOM 0 H LYS A 17 7.762 4.907 -7.579 1.00 35.21 H new ATOM 0 HA LYS A 17 8.656 7.569 -7.566 1.00 20.44 H new ATOM 0 HB2 LYS A 17 9.894 5.242 -7.671 1.00 62.23 H new ATOM 0 HB3 LYS A 17 9.740 5.433 -9.407 1.00 62.23 H new ATOM 0 HG2 LYS A 17 11.528 6.781 -9.441 1.00 20.12 H new ATOM 0 HG3 LYS A 17 10.726 7.910 -8.368 1.00 20.12 H new ATOM 0 HD2 LYS A 17 12.823 7.199 -7.354 1.00 23.31 H new ATOM 0 HD3 LYS A 17 11.487 6.582 -6.402 1.00 23.31 H new ATOM 0 HE2 LYS A 17 11.767 4.367 -7.206 1.00 23.13 H new ATOM 0 HE3 LYS A 17 12.700 4.887 -8.596 1.00 23.13 H new ATOM 0 HZ1 LYS A 17 14.111 3.888 -6.918 1.00 1.12 H new ATOM 0 HZ2 LYS A 17 14.508 5.528 -7.108 1.00 1.12 H new ATOM 0 HZ3 LYS A 17 13.605 5.024 -5.762 1.00 1.12 H new ATOM 239 N HIS A 18 8.601 8.474 -9.968 1.00 4.43 N ATOM 240 CA HIS A 18 8.247 9.138 -11.217 1.00 42.32 C ATOM 241 C HIS A 18 6.782 9.564 -11.210 1.00 1.22 C ATOM 242 O HIS A 18 6.183 9.783 -12.264 1.00 1.24 O ATOM 243 CB HIS A 18 8.516 8.213 -12.405 1.00 14.34 C ATOM 244 CG HIS A 18 9.826 8.472 -13.081 1.00 45.12 C ATOM 245 ND1 HIS A 18 9.945 8.671 -14.440 1.00 45.54 N ATOM 246 CD2 HIS A 18 11.079 8.565 -12.578 1.00 4.44 C ATOM 247 CE1 HIS A 18 11.215 8.874 -14.744 1.00 1.41 C ATOM 248 NE2 HIS A 18 11.924 8.816 -13.631 1.00 61.50 N ATOM 0 H HIS A 18 9.320 8.953 -9.425 1.00 4.43 H new ATOM 0 HA HIS A 18 8.866 10.030 -11.313 1.00 42.32 H new ATOM 0 HB2 HIS A 18 8.492 7.179 -12.062 1.00 14.34 H new ATOM 0 HB3 HIS A 18 7.712 8.327 -13.133 1.00 14.34 H new ATOM 0 HD2 HIS A 18 11.362 8.461 -11.541 1.00 4.44 H new ATOM 0 HE1 HIS A 18 11.607 9.056 -15.734 1.00 1.41 H new ATOM 0 HE2 HIS A 18 12.935 8.938 -13.565 1.00 61.50 H new ATOM 256 N LEU A 19 6.211 9.679 -10.016 1.00 75.02 N ATOM 257 CA LEU A 19 4.815 10.078 -9.871 1.00 72.05 C ATOM 258 C LEU A 19 4.633 10.996 -8.667 1.00 20.22 C ATOM 259 O LEU A 19 5.458 11.010 -7.754 1.00 5.04 O ATOM 260 CB LEU A 19 3.923 8.843 -9.725 1.00 44.45 C ATOM 261 CG LEU A 19 3.958 7.849 -10.887 1.00 1.41 C ATOM 262 CD1 LEU A 19 3.705 6.436 -10.387 1.00 60.41 C ATOM 263 CD2 LEU A 19 2.937 8.233 -11.948 1.00 32.12 C ATOM 0 H LEU A 19 6.693 9.502 -9.135 1.00 75.02 H new ATOM 0 HA LEU A 19 4.524 10.624 -10.768 1.00 72.05 H new ATOM 0 HB2 LEU A 19 4.211 8.317 -8.815 1.00 44.45 H new ATOM 0 HB3 LEU A 19 2.894 9.176 -9.589 1.00 44.45 H new ATOM 0 HG LEU A 19 4.950 7.881 -11.338 1.00 1.41 H new ATOM 0 HD11 LEU A 19 3.733 5.742 -11.227 1.00 60.41 H new ATOM 0 HD12 LEU A 19 4.474 6.163 -9.664 1.00 60.41 H new ATOM 0 HD13 LEU A 19 2.726 6.389 -9.910 1.00 60.41 H new ATOM 0 HD21 LEU A 19 2.976 7.515 -12.767 1.00 32.12 H new ATOM 0 HD22 LEU A 19 1.939 8.230 -11.510 1.00 32.12 H new ATOM 0 HD23 LEU A 19 3.164 9.229 -12.328 1.00 32.12 H new ATOM 275 N VAL A 20 3.545 11.760 -8.670 1.00 44.25 N ATOM 276 CA VAL A 20 3.253 12.679 -7.577 1.00 31.34 C ATOM 277 C VAL A 20 1.765 12.682 -7.245 1.00 30.34 C ATOM 278 O VAL A 20 0.919 12.574 -8.133 1.00 1.20 O ATOM 279 CB VAL A 20 3.695 14.115 -7.916 1.00 71.41 C ATOM 280 CG1 VAL A 20 5.208 14.242 -7.832 1.00 63.41 C ATOM 281 CG2 VAL A 20 3.194 14.514 -9.296 1.00 31.41 C ATOM 0 H VAL A 20 2.851 11.760 -9.418 1.00 44.25 H new ATOM 0 HA VAL A 20 3.815 12.329 -6.711 1.00 31.34 H new ATOM 0 HB VAL A 20 3.257 14.794 -7.185 1.00 71.41 H new ATOM 0 HG11 VAL A 20 5.501 15.263 -8.075 1.00 63.41 H new ATOM 0 HG12 VAL A 20 5.538 14.000 -6.822 1.00 63.41 H new ATOM 0 HG13 VAL A 20 5.671 13.554 -8.539 1.00 63.41 H new ATOM 0 HG21 VAL A 20 3.515 15.531 -9.520 1.00 31.41 H new ATOM 0 HG22 VAL A 20 3.602 13.832 -10.042 1.00 31.41 H new ATOM 0 HG23 VAL A 20 2.105 14.465 -9.316 1.00 31.41 H new ATOM 291 N CYS A 21 1.451 12.806 -5.959 1.00 45.23 N ATOM 292 CA CYS A 21 0.065 12.824 -5.508 1.00 24.40 C ATOM 293 C CYS A 21 -0.627 14.117 -5.928 1.00 33.11 C ATOM 294 O CYS A 21 -0.520 15.139 -5.250 1.00 72.12 O ATOM 295 CB CYS A 21 0.000 12.668 -3.987 1.00 62.24 C ATOM 296 SG CYS A 21 -1.666 12.898 -3.287 1.00 4.20 S ATOM 0 H CYS A 21 2.139 12.896 -5.211 1.00 45.23 H new ATOM 0 HA CYS A 21 -0.454 11.987 -5.975 1.00 24.40 H new ATOM 0 HB2 CYS A 21 0.362 11.675 -3.718 1.00 62.24 H new ATOM 0 HB3 CYS A 21 0.678 13.389 -3.529 1.00 62.24 H new ATOM 301 N SER A 22 -1.338 14.064 -7.050 1.00 63.20 N ATOM 302 CA SER A 22 -2.045 15.231 -7.563 1.00 12.22 C ATOM 303 C SER A 22 -3.287 15.525 -6.726 1.00 5.01 C ATOM 304 O SER A 22 -4.340 14.921 -6.926 1.00 34.35 O ATOM 305 CB SER A 22 -2.441 15.013 -9.024 1.00 75.52 C ATOM 306 OG SER A 22 -2.683 16.247 -9.677 1.00 63.34 O ATOM 0 H SER A 22 -1.439 13.225 -7.621 1.00 63.20 H new ATOM 0 HA SER A 22 -1.374 16.088 -7.500 1.00 12.22 H new ATOM 0 HB2 SER A 22 -1.648 14.473 -9.542 1.00 75.52 H new ATOM 0 HB3 SER A 22 -3.335 14.391 -9.073 1.00 75.52 H new ATOM 0 HG SER A 22 -2.462 16.163 -10.628 1.00 63.34 H new ATOM 312 N ARG A 23 -3.153 16.457 -5.788 1.00 52.42 N ATOM 313 CA ARG A 23 -4.263 16.831 -4.919 1.00 44.45 C ATOM 314 C ARG A 23 -5.396 17.459 -5.725 1.00 53.02 C ATOM 315 O ARG A 23 -6.542 17.501 -5.275 1.00 64.34 O ATOM 316 CB ARG A 23 -3.788 17.807 -3.842 1.00 4.44 C ATOM 317 CG ARG A 23 -2.732 17.226 -2.916 1.00 23.32 C ATOM 318 CD ARG A 23 -2.144 18.290 -2.003 1.00 1.23 C ATOM 319 NE ARG A 23 -1.065 19.032 -2.650 1.00 55.13 N ATOM 320 CZ ARG A 23 0.127 18.512 -2.918 1.00 70.42 C ATOM 321 NH1 ARG A 23 0.392 17.253 -2.596 1.00 41.11 N ATOM 322 NH2 ARG A 23 1.057 19.250 -3.510 1.00 10.32 N ATOM 0 H ARG A 23 -2.288 16.967 -5.610 1.00 52.42 H new ATOM 0 HA ARG A 23 -4.638 15.926 -4.440 1.00 44.45 H new ATOM 0 HB2 ARG A 23 -3.386 18.698 -4.323 1.00 4.44 H new ATOM 0 HB3 ARG A 23 -4.645 18.124 -3.248 1.00 4.44 H new ATOM 0 HG2 ARG A 23 -3.172 16.431 -2.314 1.00 23.32 H new ATOM 0 HG3 ARG A 23 -1.937 16.774 -3.508 1.00 23.32 H new ATOM 0 HD2 ARG A 23 -2.930 18.983 -1.701 1.00 1.23 H new ATOM 0 HD3 ARG A 23 -1.767 17.820 -1.095 1.00 1.23 H new ATOM 0 HE ARG A 23 -1.237 20.003 -2.910 1.00 55.13 H new ATOM 0 HH11 ARG A 23 -0.321 16.682 -2.142 1.00 41.11 H new ATOM 0 HH12 ARG A 23 1.308 16.856 -2.803 1.00 41.11 H new ATOM 0 HH21 ARG A 23 0.857 20.218 -3.760 1.00 10.32 H new ATOM 0 HH22 ARG A 23 1.972 18.849 -3.715 1.00 10.32 H new ATOM 336 N ARG A 24 -5.069 17.946 -6.917 1.00 43.34 N ATOM 337 CA ARG A 24 -6.059 18.573 -7.785 1.00 3.32 C ATOM 338 C ARG A 24 -6.776 17.529 -8.635 1.00 63.24 C ATOM 339 O ARG A 24 -8.004 17.439 -8.623 1.00 2.13 O ATOM 340 CB ARG A 24 -5.392 19.612 -8.688 1.00 64.15 C ATOM 341 CG ARG A 24 -5.043 20.907 -7.974 1.00 1.15 C ATOM 342 CD ARG A 24 -6.093 21.979 -8.219 1.00 34.14 C ATOM 343 NE ARG A 24 -5.552 23.325 -8.048 1.00 75.41 N ATOM 344 CZ ARG A 24 -5.243 23.848 -6.867 1.00 55.41 C ATOM 345 NH1 ARG A 24 -5.421 23.143 -5.759 1.00 3.04 N ATOM 346 NH2 ARG A 24 -4.756 25.080 -6.793 1.00 45.14 N ATOM 0 H ARG A 24 -4.126 17.919 -7.304 1.00 43.34 H new ATOM 0 HA ARG A 24 -6.796 19.070 -7.154 1.00 3.32 H new ATOM 0 HB2 ARG A 24 -4.483 19.184 -9.110 1.00 64.15 H new ATOM 0 HB3 ARG A 24 -6.056 19.835 -9.523 1.00 64.15 H new ATOM 0 HG2 ARG A 24 -4.954 20.721 -6.904 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -4.072 21.263 -8.317 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -6.490 21.874 -9.229 1.00 34.14 H new ATOM 0 HD3 ARG A 24 -6.927 21.833 -7.532 1.00 34.14 H new ATOM 0 HE ARG A 24 -5.403 23.894 -8.881 1.00 75.41 H new ATOM 0 HH11 ARG A 24 -5.796 22.196 -5.812 1.00 3.04 H new ATOM 0 HH12 ARG A 24 -5.183 23.547 -4.853 1.00 3.04 H new ATOM 0 HH21 ARG A 24 -4.619 25.626 -7.644 1.00 45.14 H new ATOM 0 HH22 ARG A 24 -4.519 25.481 -5.886 1.00 45.14 H new ATOM 360 N HIS A 25 -6.000 16.741 -9.374 1.00 55.32 N ATOM 361 CA HIS A 25 -6.561 15.703 -10.231 1.00 74.31 C ATOM 362 C HIS A 25 -7.233 14.615 -9.398 1.00 63.11 C ATOM 363 O HIS A 25 -8.195 13.987 -9.838 1.00 64.13 O ATOM 364 CB HIS A 25 -5.468 15.089 -11.107 1.00 14.22 C ATOM 365 CG HIS A 25 -5.160 15.894 -12.331 1.00 43.44 C ATOM 366 ND1 HIS A 25 -5.754 15.663 -13.554 1.00 22.30 N ATOM 367 CD2 HIS A 25 -4.315 16.935 -12.517 1.00 4.43 C ATOM 368 CE1 HIS A 25 -5.286 16.525 -14.439 1.00 12.13 C ATOM 369 NE2 HIS A 25 -4.412 17.309 -13.835 1.00 24.05 N ATOM 0 H HIS A 25 -4.982 16.802 -9.396 1.00 55.32 H new ATOM 0 HA HIS A 25 -7.314 16.163 -10.871 1.00 74.31 H new ATOM 0 HB2 HIS A 25 -4.559 14.979 -10.516 1.00 14.22 H new ATOM 0 HB3 HIS A 25 -5.775 14.088 -11.408 1.00 14.22 H new ATOM 0 HD1 HIS A 25 -6.447 14.939 -13.745 1.00 22.30 H new ATOM 0 HD2 HIS A 25 -3.682 17.388 -11.768 1.00 4.43 H new ATOM 0 HE1 HIS A 25 -5.570 16.579 -15.480 1.00 12.13 H new ATOM 377 N GLY A 26 -6.718 14.397 -8.192 1.00 5.23 N ATOM 378 CA GLY A 26 -7.279 13.384 -7.317 1.00 51.41 C ATOM 379 C GLY A 26 -6.639 12.025 -7.518 1.00 41.20 C ATOM 380 O GLY A 26 -7.183 11.007 -7.092 1.00 31.50 O ATOM 0 H GLY A 26 -5.922 14.904 -7.805 1.00 5.23 H new ATOM 0 HA2 GLY A 26 -7.150 13.693 -6.280 1.00 51.41 H new ATOM 0 HA3 GLY A 26 -8.351 13.307 -7.496 1.00 51.41 H new ATOM 384 N TRP A 27 -5.482 12.009 -8.170 1.00 21.24 N ATOM 385 CA TRP A 27 -4.768 10.763 -8.428 1.00 1.43 C ATOM 386 C TRP A 27 -3.298 11.031 -8.729 1.00 44.34 C ATOM 387 O TRP A 27 -2.915 12.156 -9.053 1.00 41.02 O ATOM 388 CB TRP A 27 -5.413 10.014 -9.595 1.00 43.51 C ATOM 389 CG TRP A 27 -5.417 10.797 -10.873 1.00 42.32 C ATOM 390 CD1 TRP A 27 -4.327 11.250 -11.561 1.00 30.23 C ATOM 391 CD2 TRP A 27 -6.566 11.221 -11.615 1.00 21.11 C ATOM 392 NE1 TRP A 27 -4.729 11.929 -12.685 1.00 54.32 N ATOM 393 CE2 TRP A 27 -6.098 11.925 -12.742 1.00 30.12 C ATOM 394 CE3 TRP A 27 -7.944 11.072 -11.438 1.00 51.32 C ATOM 395 CZ2 TRP A 27 -6.961 12.479 -13.684 1.00 64.41 C ATOM 396 CZ3 TRP A 27 -8.799 11.623 -12.374 1.00 62.42 C ATOM 397 CH2 TRP A 27 -8.305 12.318 -13.486 1.00 10.00 C ATOM 0 H TRP A 27 -5.018 12.843 -8.529 1.00 21.24 H new ATOM 0 HA TRP A 27 -4.829 10.145 -7.532 1.00 1.43 H new ATOM 0 HB2 TRP A 27 -4.881 9.076 -9.754 1.00 43.51 H new ATOM 0 HB3 TRP A 27 -6.439 9.758 -9.331 1.00 43.51 H new ATOM 0 HD1 TRP A 27 -3.300 11.097 -11.264 1.00 30.23 H new ATOM 0 HE1 TRP A 27 -4.109 12.366 -13.367 1.00 54.32 H new ATOM 0 HE3 TRP A 27 -8.334 10.536 -10.585 1.00 51.32 H new ATOM 0 HZ2 TRP A 27 -6.583 13.017 -14.541 1.00 64.41 H new ATOM 0 HZ3 TRP A 27 -9.866 11.516 -12.246 1.00 62.42 H new ATOM 0 HH2 TRP A 27 -8.999 12.735 -14.201 1.00 10.00 H new ATOM 408 N CYS A 28 -2.477 9.992 -8.622 1.00 21.33 N ATOM 409 CA CYS A 28 -1.048 10.115 -8.883 1.00 21.31 C ATOM 410 C CYS A 28 -0.790 10.466 -10.345 1.00 75.35 C ATOM 411 O CYS A 28 -1.255 9.775 -11.252 1.00 71.32 O ATOM 412 CB CYS A 28 -0.329 8.812 -8.525 1.00 40.44 C ATOM 413 SG CYS A 28 -0.582 8.271 -6.804 1.00 53.54 S ATOM 0 H CYS A 28 -2.777 9.054 -8.356 1.00 21.33 H new ATOM 0 HA CYS A 28 -0.658 10.920 -8.260 1.00 21.31 H new ATOM 0 HB2 CYS A 28 -0.672 8.024 -9.196 1.00 40.44 H new ATOM 0 HB3 CYS A 28 0.739 8.939 -8.701 1.00 40.44 H new ATOM 418 N VAL A 29 -0.046 11.545 -10.567 1.00 75.32 N ATOM 419 CA VAL A 29 0.275 11.987 -11.919 1.00 15.42 C ATOM 420 C VAL A 29 1.771 11.883 -12.190 1.00 60.15 C ATOM 421 O VAL A 29 2.577 11.817 -11.263 1.00 23.44 O ATOM 422 CB VAL A 29 -0.179 13.440 -12.156 1.00 41.21 C ATOM 423 CG1 VAL A 29 -1.697 13.533 -12.153 1.00 51.11 C ATOM 424 CG2 VAL A 29 0.422 14.364 -11.107 1.00 61.51 C ATOM 0 H VAL A 29 0.346 12.129 -9.828 1.00 75.32 H new ATOM 0 HA VAL A 29 -0.262 11.330 -12.603 1.00 15.42 H new ATOM 0 HB VAL A 29 0.178 13.758 -13.135 1.00 41.21 H new ATOM 0 HG11 VAL A 29 -1.999 14.567 -12.322 1.00 51.11 H new ATOM 0 HG12 VAL A 29 -2.102 12.903 -12.945 1.00 51.11 H new ATOM 0 HG13 VAL A 29 -2.080 13.196 -11.190 1.00 51.11 H new ATOM 0 HG21 VAL A 29 0.091 15.386 -11.290 1.00 61.51 H new ATOM 0 HG22 VAL A 29 0.097 14.049 -10.115 1.00 61.51 H new ATOM 0 HG23 VAL A 29 1.510 14.320 -11.163 1.00 61.51 H new ATOM 434 N TRP A 30 2.135 11.869 -13.468 1.00 10.14 N ATOM 435 CA TRP A 30 3.536 11.773 -13.862 1.00 10.12 C ATOM 436 C TRP A 30 4.349 12.917 -13.266 1.00 32.03 C ATOM 437 O TRP A 30 4.110 14.085 -13.571 1.00 50.52 O ATOM 438 CB TRP A 30 3.660 11.783 -15.386 1.00 51.23 C ATOM 439 CG TRP A 30 3.134 10.538 -16.033 1.00 74.13 C ATOM 440 CD1 TRP A 30 2.218 10.464 -17.044 1.00 65.44 C ATOM 441 CD2 TRP A 30 3.490 9.189 -15.712 1.00 33.01 C ATOM 442 NE1 TRP A 30 1.984 9.150 -17.371 1.00 23.42 N ATOM 443 CE2 TRP A 30 2.753 8.348 -16.569 1.00 14.15 C ATOM 444 CE3 TRP A 30 4.361 8.610 -14.786 1.00 31.34 C ATOM 445 CZ2 TRP A 30 2.861 6.961 -16.523 1.00 71.34 C ATOM 446 CZ3 TRP A 30 4.467 7.233 -14.742 1.00 20.42 C ATOM 447 CH2 TRP A 30 3.721 6.421 -15.607 1.00 23.54 C ATOM 0 H TRP A 30 1.480 11.923 -14.248 1.00 10.14 H new ATOM 0 HA TRP A 30 3.932 10.833 -13.478 1.00 10.12 H new ATOM 0 HB2 TRP A 30 3.122 12.644 -15.781 1.00 51.23 H new ATOM 0 HB3 TRP A 30 4.708 11.910 -15.657 1.00 51.23 H new ATOM 0 HD1 TRP A 30 1.747 11.313 -17.517 1.00 65.44 H new ATOM 0 HE1 TRP A 30 1.342 8.824 -18.094 1.00 23.42 H new ATOM 0 HE3 TRP A 30 4.941 9.228 -14.116 1.00 31.34 H new ATOM 0 HZ2 TRP A 30 2.286 6.333 -17.187 1.00 71.34 H new ATOM 0 HZ3 TRP A 30 5.136 6.775 -14.029 1.00 20.42 H new ATOM 0 HH2 TRP A 30 3.827 5.348 -15.549 1.00 23.54 H new ATOM 458 N ASP A 31 5.309 12.574 -12.415 1.00 24.32 N ATOM 459 CA ASP A 31 6.159 13.573 -11.777 1.00 33.22 C ATOM 460 C ASP A 31 7.093 14.221 -12.794 1.00 0.13 C ATOM 461 O ASP A 31 7.902 13.545 -13.428 1.00 53.01 O ATOM 462 CB ASP A 31 6.974 12.936 -10.650 1.00 71.02 C ATOM 463 CG ASP A 31 7.715 13.965 -9.819 1.00 32.32 C ATOM 464 OD1 ASP A 31 7.544 15.173 -10.081 1.00 50.41 O ATOM 465 OD2 ASP A 31 8.466 13.561 -8.906 1.00 61.03 O ATOM 0 H ASP A 31 5.519 11.611 -12.151 1.00 24.32 H new ATOM 0 HA ASP A 31 5.516 14.346 -11.357 1.00 33.22 H new ATOM 0 HB2 ASP A 31 6.309 12.362 -10.004 1.00 71.02 H new ATOM 0 HB3 ASP A 31 7.690 12.233 -11.076 1.00 71.02 H new ATOM 470 N GLY A 32 6.975 15.537 -12.944 1.00 74.12 N ATOM 471 CA GLY A 32 7.814 16.254 -13.886 1.00 54.33 C ATOM 472 C GLY A 32 7.029 16.799 -15.063 1.00 61.14 C ATOM 473 O GLY A 32 7.494 17.695 -15.769 1.00 22.11 O ATOM 0 H GLY A 32 6.313 16.119 -12.430 1.00 74.12 H new ATOM 0 HA2 GLY A 32 8.311 17.077 -13.372 1.00 54.33 H new ATOM 0 HA3 GLY A 32 8.596 15.588 -14.252 1.00 54.33 H new ATOM 477 N THR A 33 5.835 16.256 -15.279 1.00 13.22 N ATOM 478 CA THR A 33 4.985 16.691 -16.380 1.00 60.22 C ATOM 479 C THR A 33 3.745 17.413 -15.866 1.00 41.20 C ATOM 480 O THR A 33 3.295 18.394 -16.459 1.00 73.43 O ATOM 481 CB THR A 33 4.546 15.501 -17.255 1.00 5.13 C ATOM 482 OG1 THR A 33 3.547 14.734 -16.573 1.00 43.34 O ATOM 483 CG2 THR A 33 5.733 14.611 -17.592 1.00 42.24 C ATOM 0 H THR A 33 5.435 15.514 -14.705 1.00 13.22 H new ATOM 0 HA THR A 33 5.578 17.378 -16.984 1.00 60.22 H new ATOM 0 HB THR A 33 4.131 15.894 -18.183 1.00 5.13 H new ATOM 0 HG1 THR A 33 3.809 14.615 -15.636 1.00 43.34 H new ATOM 0 HG21 THR A 33 5.399 13.778 -18.210 1.00 42.24 H new ATOM 0 HG22 THR A 33 6.479 15.190 -18.136 1.00 42.24 H new ATOM 0 HG23 THR A 33 6.172 14.227 -16.672 1.00 42.24 H new ATOM 491 N PHE A 34 3.197 16.923 -14.759 1.00 1.52 N ATOM 492 CA PHE A 34 2.008 17.523 -14.165 1.00 31.14 C ATOM 493 C PHE A 34 2.199 19.023 -13.961 1.00 10.01 C ATOM 494 O PHE A 34 3.305 19.544 -14.105 1.00 12.11 O ATOM 495 CB PHE A 34 1.687 16.852 -12.828 1.00 14.05 C ATOM 496 CG PHE A 34 2.624 17.242 -11.721 1.00 21.23 C ATOM 497 CD1 PHE A 34 3.925 16.765 -11.696 1.00 74.52 C ATOM 498 CD2 PHE A 34 2.205 18.085 -10.704 1.00 54.04 C ATOM 499 CE1 PHE A 34 4.790 17.121 -10.679 1.00 41.53 C ATOM 500 CE2 PHE A 34 3.066 18.446 -9.685 1.00 73.23 C ATOM 501 CZ PHE A 34 4.360 17.962 -9.672 1.00 15.50 C ATOM 0 H PHE A 34 3.557 16.112 -14.255 1.00 1.52 H new ATOM 0 HA PHE A 34 1.174 17.371 -14.850 1.00 31.14 H new ATOM 0 HB2 PHE A 34 0.668 17.108 -12.538 1.00 14.05 H new ATOM 0 HB3 PHE A 34 1.720 15.770 -12.957 1.00 14.05 H new ATOM 0 HD1 PHE A 34 4.267 16.107 -12.481 1.00 74.52 H new ATOM 0 HD2 PHE A 34 1.194 18.464 -10.708 1.00 54.04 H new ATOM 0 HE1 PHE A 34 5.801 16.742 -10.672 1.00 41.53 H new ATOM 0 HE2 PHE A 34 2.728 19.106 -8.900 1.00 73.23 H new ATOM 0 HZ PHE A 34 5.034 18.241 -8.876 1.00 15.50 H new ATOM 511 N SER A 35 1.113 19.712 -13.625 1.00 74.45 N ATOM 512 CA SER A 35 1.158 21.153 -13.406 1.00 65.51 C ATOM 513 C SER A 35 1.651 21.877 -14.655 1.00 62.22 C ATOM 514 O SER A 35 0.896 22.083 -15.603 1.00 54.44 O ATOM 515 CB SER A 35 2.068 21.481 -12.220 1.00 70.54 C ATOM 516 OG SER A 35 1.392 22.278 -11.264 1.00 75.10 O ATOM 0 H SER A 35 0.191 19.295 -13.498 1.00 74.45 H new ATOM 0 HA SER A 35 0.147 21.494 -13.185 1.00 65.51 H new ATOM 0 HB2 SER A 35 2.408 20.557 -11.752 1.00 70.54 H new ATOM 0 HB3 SER A 35 2.956 22.006 -12.573 1.00 70.54 H new ATOM 0 HG SER A 35 1.994 22.472 -10.516 1.00 75.10 H new TER 522 SER A 35