USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 279 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -170:sc=-0.00397 (180deg=-0.124) USER MOD Single : A 7 SER OG : rot -85:sc= 0.141 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0162) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.0714 X(o=-0.071,f=0) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.206 2.428 2.233 1.00 0.20 N ATOM 2 CA GLY A 1 -9.292 3.020 2.992 1.00 51.10 C ATOM 3 C GLY A 1 -9.768 4.331 2.397 1.00 30.34 C ATOM 4 O GLY A 1 -10.752 4.363 1.658 1.00 51.30 O ATOM 0 H1 GLY A 1 -7.917 1.535 2.680 1.00 0.20 H new ATOM 0 H2 GLY A 1 -8.523 2.242 1.260 1.00 0.20 H new ATOM 0 H3 GLY A 1 -7.398 3.083 2.214 1.00 0.20 H new ATOM 0 HA2 GLY A 1 -10.126 2.319 3.034 1.00 51.10 H new ATOM 0 HA3 GLY A 1 -8.965 3.188 4.018 1.00 51.10 H new ATOM 8 N ILE A 2 -9.070 5.414 2.722 1.00 61.34 N ATOM 9 CA ILE A 2 -9.428 6.733 2.215 1.00 65.34 C ATOM 10 C ILE A 2 -8.783 6.993 0.857 1.00 15.01 C ATOM 11 O ILE A 2 -7.795 6.355 0.495 1.00 5.34 O ATOM 12 CB ILE A 2 -9.005 7.845 3.192 1.00 14.24 C ATOM 13 CG1 ILE A 2 -9.318 7.434 4.633 1.00 62.04 C ATOM 14 CG2 ILE A 2 -9.706 9.150 2.844 1.00 10.05 C ATOM 15 CD1 ILE A 2 -10.778 7.115 4.867 1.00 62.12 C ATOM 0 H ILE A 2 -8.254 5.404 3.334 1.00 61.34 H new ATOM 0 HA ILE A 2 -10.513 6.747 2.109 1.00 65.34 H new ATOM 0 HB ILE A 2 -7.929 7.997 3.103 1.00 14.24 H new ATOM 0 HG12 ILE A 2 -8.718 6.562 4.892 1.00 62.04 H new ATOM 0 HG13 ILE A 2 -9.018 8.238 5.305 1.00 62.04 H new ATOM 0 HG21 ILE A 2 -9.397 9.927 3.543 1.00 10.05 H new ATOM 0 HG22 ILE A 2 -9.439 9.447 1.830 1.00 10.05 H new ATOM 0 HG23 ILE A 2 -10.785 9.012 2.909 1.00 10.05 H new ATOM 0 HD11 ILE A 2 -10.926 6.832 5.909 1.00 62.12 H new ATOM 0 HD12 ILE A 2 -11.383 7.993 4.640 1.00 62.12 H new ATOM 0 HD13 ILE A 2 -11.078 6.290 4.221 1.00 62.12 H new ATOM 27 N ARG A 3 -9.350 7.935 0.111 1.00 40.45 N ATOM 28 CA ARG A 3 -8.831 8.281 -1.207 1.00 43.02 C ATOM 29 C ARG A 3 -8.573 9.781 -1.314 1.00 0.24 C ATOM 30 O ARG A 3 -7.443 10.213 -1.542 1.00 43.24 O ATOM 31 CB ARG A 3 -9.811 7.843 -2.296 1.00 75.24 C ATOM 32 CG ARG A 3 -9.257 7.977 -3.705 1.00 62.41 C ATOM 33 CD ARG A 3 -8.399 6.779 -4.082 1.00 44.10 C ATOM 34 NE ARG A 3 -7.226 7.169 -4.860 1.00 4.45 N ATOM 35 CZ ARG A 3 -7.277 7.527 -6.138 1.00 21.12 C ATOM 36 NH1 ARG A 3 -8.437 7.544 -6.779 1.00 34.12 N ATOM 37 NH2 ARG A 3 -6.166 7.869 -6.777 1.00 42.14 N ATOM 0 H ARG A 3 -10.169 8.472 0.396 1.00 40.45 H new ATOM 0 HA ARG A 3 -7.886 7.756 -1.346 1.00 43.02 H new ATOM 0 HB2 ARG A 3 -10.093 6.804 -2.123 1.00 75.24 H new ATOM 0 HB3 ARG A 3 -10.721 8.438 -2.215 1.00 75.24 H new ATOM 0 HG2 ARG A 3 -10.080 8.074 -4.413 1.00 62.41 H new ATOM 0 HG3 ARG A 3 -8.664 8.889 -3.779 1.00 62.41 H new ATOM 0 HD2 ARG A 3 -8.078 6.263 -3.177 1.00 44.10 H new ATOM 0 HD3 ARG A 3 -8.997 6.072 -4.657 1.00 44.10 H new ATOM 0 HE ARG A 3 -6.318 7.166 -4.396 1.00 4.45 H new ATOM 0 HH11 ARG A 3 -9.293 7.282 -6.291 1.00 34.12 H new ATOM 0 HH12 ARG A 3 -8.473 7.819 -7.760 1.00 34.12 H new ATOM 0 HH21 ARG A 3 -5.272 7.857 -6.287 1.00 42.14 H new ATOM 0 HH22 ARG A 3 -6.206 8.144 -7.758 1.00 42.14 H new ATOM 51 N CYS A 4 -9.628 10.571 -1.147 1.00 35.05 N ATOM 52 CA CYS A 4 -9.518 12.023 -1.224 1.00 70.45 C ATOM 53 C CYS A 4 -9.020 12.602 0.097 1.00 74.14 C ATOM 54 O CYS A 4 -9.096 11.967 1.149 1.00 4.40 O ATOM 55 CB CYS A 4 -10.870 12.639 -1.587 1.00 55.11 C ATOM 56 SG CYS A 4 -11.155 12.807 -3.379 1.00 5.43 S ATOM 0 H CYS A 4 -10.570 10.230 -0.957 1.00 35.05 H new ATOM 0 HA CYS A 4 -8.795 12.267 -2.002 1.00 70.45 H new ATOM 0 HB2 CYS A 4 -11.663 12.025 -1.160 1.00 55.11 H new ATOM 0 HB3 CYS A 4 -10.945 13.623 -1.124 1.00 55.11 H new ATOM 61 N PRO A 5 -8.500 13.837 0.042 1.00 25.21 N ATOM 62 CA PRO A 5 -7.980 14.530 1.225 1.00 70.31 C ATOM 63 C PRO A 5 -9.087 14.933 2.193 1.00 2.21 C ATOM 64 O PRO A 5 -9.495 16.094 2.237 1.00 2.04 O ATOM 65 CB PRO A 5 -7.303 15.771 0.640 1.00 44.34 C ATOM 66 CG PRO A 5 -8.002 16.010 -0.654 1.00 0.11 C ATOM 67 CD PRO A 5 -8.378 14.652 -1.178 1.00 72.12 C ATOM 0 HA PRO A 5 -7.310 13.897 1.807 1.00 70.31 H new ATOM 0 HB2 PRO A 5 -7.402 16.627 1.307 1.00 44.34 H new ATOM 0 HB3 PRO A 5 -6.236 15.606 0.489 1.00 44.34 H new ATOM 0 HG2 PRO A 5 -8.886 16.632 -0.511 1.00 0.11 H new ATOM 0 HG3 PRO A 5 -7.354 16.534 -1.357 1.00 0.11 H new ATOM 0 HD2 PRO A 5 -9.314 14.682 -1.736 1.00 72.12 H new ATOM 0 HD3 PRO A 5 -7.617 14.256 -1.851 1.00 72.12 H new ATOM 75 N LYS A 6 -9.569 13.968 2.968 1.00 33.04 N ATOM 76 CA LYS A 6 -10.628 14.222 3.938 1.00 11.20 C ATOM 77 C LYS A 6 -11.812 14.924 3.280 1.00 63.22 C ATOM 78 O LYS A 6 -12.102 16.083 3.576 1.00 22.35 O ATOM 79 CB LYS A 6 -10.096 15.072 5.094 1.00 40.42 C ATOM 80 CG LYS A 6 -8.868 14.484 5.767 1.00 33.21 C ATOM 81 CD LYS A 6 -8.630 15.105 7.133 1.00 22.43 C ATOM 82 CE LYS A 6 -7.380 14.541 7.791 1.00 21.44 C ATOM 83 NZ LYS A 6 -7.515 13.087 8.085 1.00 75.01 N ATOM 0 H LYS A 6 -9.243 13.002 2.943 1.00 33.04 H new ATOM 0 HA LYS A 6 -10.968 13.262 4.327 1.00 11.20 H new ATOM 0 HB2 LYS A 6 -9.854 16.067 4.721 1.00 40.42 H new ATOM 0 HB3 LYS A 6 -10.884 15.193 5.837 1.00 40.42 H new ATOM 0 HG2 LYS A 6 -8.991 13.406 5.873 1.00 33.21 H new ATOM 0 HG3 LYS A 6 -7.994 14.645 5.136 1.00 33.21 H new ATOM 0 HD2 LYS A 6 -8.533 16.186 7.031 1.00 22.43 H new ATOM 0 HD3 LYS A 6 -9.493 14.922 7.773 1.00 22.43 H new ATOM 0 HE2 LYS A 6 -6.522 14.701 7.138 1.00 21.44 H new ATOM 0 HE3 LYS A 6 -7.181 15.082 8.716 1.00 21.44 H new ATOM 0 HZ1 LYS A 6 -6.720 12.778 8.680 1.00 75.01 H new ATOM 0 HZ2 LYS A 6 -8.410 12.916 8.586 1.00 75.01 H new ATOM 0 HZ3 LYS A 6 -7.509 12.551 7.194 1.00 75.01 H new ATOM 97 N SER A 7 -12.493 14.213 2.386 1.00 3.52 N ATOM 98 CA SER A 7 -13.644 14.769 1.684 1.00 3.44 C ATOM 99 C SER A 7 -14.230 13.751 0.711 1.00 13.22 C ATOM 100 O SER A 7 -13.564 13.322 -0.231 1.00 55.21 O ATOM 101 CB SER A 7 -13.244 16.040 0.932 1.00 60.24 C ATOM 102 OG SER A 7 -11.967 15.898 0.333 1.00 33.33 O ATOM 0 H SER A 7 -12.267 13.251 2.131 1.00 3.52 H new ATOM 0 HA SER A 7 -14.405 15.018 2.424 1.00 3.44 H new ATOM 0 HB2 SER A 7 -13.986 16.261 0.165 1.00 60.24 H new ATOM 0 HB3 SER A 7 -13.234 16.885 1.620 1.00 60.24 H new ATOM 0 HG SER A 7 -11.272 16.119 0.988 1.00 33.33 H new ATOM 108 N TRP A 8 -15.480 13.369 0.947 1.00 52.50 N ATOM 109 CA TRP A 8 -16.158 12.401 0.092 1.00 43.53 C ATOM 110 C TRP A 8 -16.740 13.080 -1.143 1.00 63.14 C ATOM 111 O TRP A 8 -17.957 13.123 -1.325 1.00 64.24 O ATOM 112 CB TRP A 8 -17.267 11.692 0.869 1.00 31.44 C ATOM 113 CG TRP A 8 -16.765 10.580 1.740 1.00 65.33 C ATOM 114 CD1 TRP A 8 -15.527 10.480 2.310 1.00 55.23 C ATOM 115 CD2 TRP A 8 -17.487 9.409 2.137 1.00 62.02 C ATOM 116 NE1 TRP A 8 -15.437 9.318 3.037 1.00 12.13 N ATOM 117 CE2 TRP A 8 -16.626 8.644 2.948 1.00 71.30 C ATOM 118 CE3 TRP A 8 -18.777 8.934 1.888 1.00 31.30 C ATOM 119 CZ2 TRP A 8 -17.016 7.430 3.509 1.00 42.51 C ATOM 120 CZ3 TRP A 8 -19.162 7.729 2.445 1.00 12.22 C ATOM 121 CH2 TRP A 8 -18.285 6.989 3.249 1.00 43.04 C ATOM 0 H TRP A 8 -16.045 13.715 1.723 1.00 52.50 H new ATOM 0 HA TRP A 8 -15.424 11.664 -0.233 1.00 43.53 H new ATOM 0 HB2 TRP A 8 -17.790 12.421 1.488 1.00 31.44 H new ATOM 0 HB3 TRP A 8 -17.995 11.291 0.164 1.00 31.44 H new ATOM 0 HD1 TRP A 8 -14.736 11.208 2.204 1.00 55.23 H new ATOM 0 HE1 TRP A 8 -14.617 9.007 3.559 1.00 12.13 H new ATOM 0 HE3 TRP A 8 -19.461 9.498 1.271 1.00 31.30 H new ATOM 0 HZ2 TRP A 8 -16.341 6.857 4.127 1.00 42.51 H new ATOM 0 HZ3 TRP A 8 -20.156 7.351 2.257 1.00 12.22 H new ATOM 0 HH2 TRP A 8 -18.617 6.052 3.672 1.00 43.04 H new ATOM 132 N LYS A 9 -15.864 13.609 -1.991 1.00 5.24 N ATOM 133 CA LYS A 9 -16.290 14.285 -3.210 1.00 70.23 C ATOM 134 C LYS A 9 -15.580 13.705 -4.430 1.00 11.42 C ATOM 135 O LYS A 9 -16.175 12.965 -5.213 1.00 62.15 O ATOM 136 CB LYS A 9 -16.011 15.786 -3.110 1.00 55.23 C ATOM 137 CG LYS A 9 -16.944 16.516 -2.159 1.00 20.21 C ATOM 138 CD LYS A 9 -16.709 18.017 -2.189 1.00 72.34 C ATOM 139 CE LYS A 9 -17.126 18.619 -3.522 1.00 41.05 C ATOM 140 NZ LYS A 9 -17.399 20.079 -3.410 1.00 75.54 N ATOM 0 H LYS A 9 -14.853 13.582 -1.856 1.00 5.24 H new ATOM 0 HA LYS A 9 -17.362 14.128 -3.327 1.00 70.23 H new ATOM 0 HB2 LYS A 9 -14.982 15.935 -2.782 1.00 55.23 H new ATOM 0 HB3 LYS A 9 -16.097 16.230 -4.102 1.00 55.23 H new ATOM 0 HG2 LYS A 9 -17.979 16.303 -2.428 1.00 20.21 H new ATOM 0 HG3 LYS A 9 -16.796 16.144 -1.145 1.00 20.21 H new ATOM 0 HD2 LYS A 9 -17.270 18.490 -1.383 1.00 72.34 H new ATOM 0 HD3 LYS A 9 -15.654 18.225 -2.008 1.00 72.34 H new ATOM 0 HE2 LYS A 9 -16.339 18.452 -4.258 1.00 41.05 H new ATOM 0 HE3 LYS A 9 -18.018 18.110 -3.887 1.00 41.05 H new ATOM 0 HZ1 LYS A 9 -17.680 20.452 -4.339 1.00 75.54 H new ATOM 0 HZ2 LYS A 9 -18.167 20.237 -2.727 1.00 75.54 H new ATOM 0 HZ3 LYS A 9 -16.541 20.569 -3.086 1.00 75.54 H new ATOM 154 N CYS A 10 -14.305 14.046 -4.584 1.00 1.13 N ATOM 155 CA CYS A 10 -13.513 13.559 -5.707 1.00 10.32 C ATOM 156 C CYS A 10 -14.226 13.823 -7.030 1.00 0.31 C ATOM 157 O CYS A 10 -14.715 12.899 -7.680 1.00 12.21 O ATOM 158 CB CYS A 10 -13.238 12.062 -5.553 1.00 2.20 C ATOM 159 SG CYS A 10 -12.645 11.581 -3.899 1.00 12.21 S ATOM 0 H CYS A 10 -13.798 14.658 -3.945 1.00 1.13 H new ATOM 0 HA CYS A 10 -12.565 14.097 -5.711 1.00 10.32 H new ATOM 0 HB2 CYS A 10 -14.152 11.511 -5.774 1.00 2.20 H new ATOM 0 HB3 CYS A 10 -12.498 11.761 -6.294 1.00 2.20 H new ATOM 164 N LYS A 11 -14.281 15.091 -7.423 1.00 44.33 N ATOM 165 CA LYS A 11 -14.932 15.479 -8.669 1.00 44.01 C ATOM 166 C LYS A 11 -14.412 14.646 -9.837 1.00 3.54 C ATOM 167 O LYS A 11 -13.270 14.809 -10.267 1.00 55.24 O ATOM 168 CB LYS A 11 -14.702 16.966 -8.947 1.00 41.31 C ATOM 169 CG LYS A 11 -15.834 17.623 -9.719 1.00 25.41 C ATOM 170 CD LYS A 11 -16.731 18.440 -8.805 1.00 41.20 C ATOM 171 CE LYS A 11 -17.674 17.551 -8.009 1.00 4.14 C ATOM 172 NZ LYS A 11 -18.591 18.347 -7.147 1.00 75.03 N ATOM 0 H LYS A 11 -13.882 15.868 -6.896 1.00 44.33 H new ATOM 0 HA LYS A 11 -16.001 15.297 -8.563 1.00 44.01 H new ATOM 0 HB2 LYS A 11 -14.569 17.488 -7.999 1.00 41.31 H new ATOM 0 HB3 LYS A 11 -13.775 17.083 -9.508 1.00 41.31 H new ATOM 0 HG2 LYS A 11 -15.421 18.267 -10.495 1.00 25.41 H new ATOM 0 HG3 LYS A 11 -16.425 16.858 -10.221 1.00 25.41 H new ATOM 0 HD2 LYS A 11 -16.118 19.026 -8.121 1.00 41.20 H new ATOM 0 HD3 LYS A 11 -17.310 19.147 -9.399 1.00 41.20 H new ATOM 0 HE2 LYS A 11 -18.260 16.938 -8.694 1.00 4.14 H new ATOM 0 HE3 LYS A 11 -17.093 16.869 -7.388 1.00 4.14 H new ATOM 0 HZ1 LYS A 11 -19.218 17.705 -6.621 1.00 75.03 H new ATOM 0 HZ2 LYS A 11 -18.033 18.913 -6.476 1.00 75.03 H new ATOM 0 HZ3 LYS A 11 -19.164 18.980 -7.741 1.00 75.03 H new ATOM 186 N ALA A 12 -15.257 13.756 -10.345 1.00 62.30 N ATOM 187 CA ALA A 12 -14.883 12.901 -11.465 1.00 34.31 C ATOM 188 C ALA A 12 -14.323 13.723 -12.620 1.00 53.15 C ATOM 189 O ALA A 12 -13.358 13.322 -13.271 1.00 20.33 O ATOM 190 CB ALA A 12 -16.081 12.084 -11.927 1.00 63.15 C ATOM 0 H ALA A 12 -16.205 13.608 -9.999 1.00 62.30 H new ATOM 0 HA ALA A 12 -14.102 12.221 -11.126 1.00 34.31 H new ATOM 0 HB1 ALA A 12 -15.788 11.450 -12.764 1.00 63.15 H new ATOM 0 HB2 ALA A 12 -16.435 11.461 -11.106 1.00 63.15 H new ATOM 0 HB3 ALA A 12 -16.879 12.756 -12.243 1.00 63.15 H new ATOM 196 N PHE A 13 -14.935 14.876 -12.872 1.00 34.43 N ATOM 197 CA PHE A 13 -14.499 15.754 -13.951 1.00 24.04 C ATOM 198 C PHE A 13 -13.043 16.169 -13.758 1.00 50.33 C ATOM 199 O PHE A 13 -12.174 15.819 -14.557 1.00 53.15 O ATOM 200 CB PHE A 13 -15.390 16.996 -14.019 1.00 33.53 C ATOM 201 CG PHE A 13 -15.314 17.717 -15.334 1.00 1.12 C ATOM 202 CD1 PHE A 13 -16.153 17.369 -16.380 1.00 21.50 C ATOM 203 CD2 PHE A 13 -14.404 18.744 -15.524 1.00 4.23 C ATOM 204 CE1 PHE A 13 -16.084 18.030 -17.591 1.00 40.43 C ATOM 205 CE2 PHE A 13 -14.330 19.410 -16.733 1.00 34.02 C ATOM 206 CZ PHE A 13 -15.173 19.053 -17.768 1.00 5.14 C ATOM 0 H PHE A 13 -15.735 15.224 -12.343 1.00 34.43 H new ATOM 0 HA PHE A 13 -14.582 15.205 -14.889 1.00 24.04 H new ATOM 0 HB2 PHE A 13 -16.423 16.703 -13.834 1.00 33.53 H new ATOM 0 HB3 PHE A 13 -15.105 17.682 -13.221 1.00 33.53 H new ATOM 0 HD1 PHE A 13 -16.869 16.572 -16.247 1.00 21.50 H new ATOM 0 HD2 PHE A 13 -13.744 19.028 -14.718 1.00 4.23 H new ATOM 0 HE1 PHE A 13 -16.742 17.747 -18.399 1.00 40.43 H new ATOM 0 HE2 PHE A 13 -13.615 20.208 -16.868 1.00 34.02 H new ATOM 0 HZ PHE A 13 -15.120 19.573 -18.713 1.00 5.14 H new ATOM 216 N LYS A 14 -12.784 16.919 -12.692 1.00 41.04 N ATOM 217 CA LYS A 14 -11.435 17.383 -12.392 1.00 65.14 C ATOM 218 C LYS A 14 -10.473 16.207 -12.257 1.00 5.04 C ATOM 219 O LYS A 14 -9.291 16.320 -12.582 1.00 10.23 O ATOM 220 CB LYS A 14 -11.432 18.209 -11.104 1.00 42.22 C ATOM 221 CG LYS A 14 -10.110 18.906 -10.831 1.00 61.23 C ATOM 222 CD LYS A 14 -9.419 18.331 -9.606 1.00 70.53 C ATOM 223 CE LYS A 14 -9.647 19.199 -8.378 1.00 74.34 C ATOM 224 NZ LYS A 14 -11.095 19.338 -8.059 1.00 72.01 N ATOM 0 H LYS A 14 -13.491 17.219 -12.021 1.00 41.04 H new ATOM 0 HA LYS A 14 -11.101 18.010 -13.219 1.00 65.14 H new ATOM 0 HB2 LYS A 14 -12.223 18.957 -11.160 1.00 42.22 H new ATOM 0 HB3 LYS A 14 -11.670 17.557 -10.264 1.00 42.22 H new ATOM 0 HG2 LYS A 14 -9.458 18.805 -11.699 1.00 61.23 H new ATOM 0 HG3 LYS A 14 -10.283 19.972 -10.685 1.00 61.23 H new ATOM 0 HD2 LYS A 14 -9.792 17.325 -9.416 1.00 70.53 H new ATOM 0 HD3 LYS A 14 -8.350 18.244 -9.798 1.00 70.53 H new ATOM 0 HE2 LYS A 14 -9.127 18.764 -7.524 1.00 74.34 H new ATOM 0 HE3 LYS A 14 -9.215 20.186 -8.545 1.00 74.34 H new ATOM 0 HZ1 LYS A 14 -11.205 19.850 -7.161 1.00 72.01 H new ATOM 0 HZ2 LYS A 14 -11.569 19.867 -8.819 1.00 72.01 H new ATOM 0 HZ3 LYS A 14 -11.524 18.394 -7.974 1.00 72.01 H new ATOM 238 N GLN A 15 -10.987 15.080 -11.776 1.00 71.32 N ATOM 239 CA GLN A 15 -10.173 13.883 -11.599 1.00 4.41 C ATOM 240 C GLN A 15 -9.596 13.415 -12.931 1.00 11.11 C ATOM 241 O GLN A 15 -8.414 13.086 -13.025 1.00 24.30 O ATOM 242 CB GLN A 15 -11.003 12.765 -10.967 1.00 62.54 C ATOM 243 CG GLN A 15 -11.170 12.906 -9.463 1.00 61.10 C ATOM 244 CD GLN A 15 -10.369 11.878 -8.688 1.00 13.22 C ATOM 245 OE1 GLN A 15 -9.262 12.156 -8.226 1.00 52.40 O ATOM 246 NE2 GLN A 15 -10.926 10.682 -8.540 1.00 73.23 N ATOM 0 H GLN A 15 -11.963 14.970 -11.502 1.00 71.32 H new ATOM 0 HA GLN A 15 -9.346 14.132 -10.934 1.00 4.41 H new ATOM 0 HB2 GLN A 15 -11.988 12.747 -11.433 1.00 62.54 H new ATOM 0 HB3 GLN A 15 -10.531 11.807 -11.183 1.00 62.54 H new ATOM 0 HG2 GLN A 15 -10.861 13.906 -9.159 1.00 61.10 H new ATOM 0 HG3 GLN A 15 -12.225 12.807 -9.208 1.00 61.10 H new ATOM 0 HE21 GLN A 15 -11.846 10.495 -8.940 1.00 73.23 H new ATOM 0 HE22 GLN A 15 -10.434 9.950 -8.027 1.00 73.23 H new ATOM 255 N ARG A 16 -10.439 13.388 -13.958 1.00 30.40 N ATOM 256 CA ARG A 16 -10.013 12.958 -15.284 1.00 73.15 C ATOM 257 C ARG A 16 -9.155 14.028 -15.953 1.00 53.03 C ATOM 258 O ARG A 16 -8.100 13.732 -16.513 1.00 44.00 O ATOM 259 CB ARG A 16 -11.230 12.645 -16.158 1.00 1.35 C ATOM 260 CG ARG A 16 -12.064 11.483 -15.646 1.00 34.44 C ATOM 261 CD ARG A 16 -11.499 10.147 -16.103 1.00 3.22 C ATOM 262 NE ARG A 16 -12.377 9.479 -17.059 1.00 52.23 N ATOM 263 CZ ARG A 16 -12.070 8.339 -17.668 1.00 4.22 C ATOM 264 NH1 ARG A 16 -10.911 7.743 -17.420 1.00 54.21 N ATOM 265 NH2 ARG A 16 -12.922 7.793 -18.526 1.00 24.22 N ATOM 0 H ARG A 16 -11.421 13.659 -13.897 1.00 30.40 H new ATOM 0 HA ARG A 16 -9.414 12.055 -15.170 1.00 73.15 H new ATOM 0 HB2 ARG A 16 -11.859 13.533 -16.221 1.00 1.35 H new ATOM 0 HB3 ARG A 16 -10.892 12.421 -17.170 1.00 1.35 H new ATOM 0 HG2 ARG A 16 -12.099 11.511 -14.557 1.00 34.44 H new ATOM 0 HG3 ARG A 16 -13.090 11.586 -16.001 1.00 34.44 H new ATOM 0 HD2 ARG A 16 -10.521 10.304 -16.558 1.00 3.22 H new ATOM 0 HD3 ARG A 16 -11.348 9.502 -15.237 1.00 3.22 H new ATOM 0 HE ARG A 16 -13.276 9.912 -17.271 1.00 52.23 H new ATOM 0 HH11 ARG A 16 -10.254 8.160 -16.761 1.00 54.21 H new ATOM 0 HH12 ARG A 16 -10.677 6.868 -17.889 1.00 54.21 H new ATOM 0 HH21 ARG A 16 -13.814 8.249 -18.719 1.00 24.22 H new ATOM 0 HH22 ARG A 16 -12.685 6.918 -18.993 1.00 24.22 H new ATOM 279 N VAL A 17 -9.617 15.273 -15.891 1.00 43.24 N ATOM 280 CA VAL A 17 -8.892 16.388 -16.490 1.00 61.42 C ATOM 281 C VAL A 17 -7.439 16.409 -16.029 1.00 42.13 C ATOM 282 O VAL A 17 -6.530 16.676 -16.817 1.00 11.22 O ATOM 283 CB VAL A 17 -9.549 17.736 -16.142 1.00 53.33 C ATOM 284 CG1 VAL A 17 -8.858 18.873 -16.879 1.00 3.42 C ATOM 285 CG2 VAL A 17 -11.035 17.704 -16.469 1.00 2.34 C ATOM 0 H VAL A 17 -10.490 15.535 -15.432 1.00 43.24 H new ATOM 0 HA VAL A 17 -8.926 16.244 -17.570 1.00 61.42 H new ATOM 0 HB VAL A 17 -9.439 17.909 -15.071 1.00 53.33 H new ATOM 0 HG11 VAL A 17 -9.336 19.818 -16.621 1.00 3.42 H new ATOM 0 HG12 VAL A 17 -7.807 18.907 -16.591 1.00 3.42 H new ATOM 0 HG13 VAL A 17 -8.935 18.710 -17.954 1.00 3.42 H new ATOM 0 HG21 VAL A 17 -11.484 18.665 -16.217 1.00 2.34 H new ATOM 0 HG22 VAL A 17 -11.169 17.509 -17.533 1.00 2.34 H new ATOM 0 HG23 VAL A 17 -11.518 16.915 -15.892 1.00 2.34 H new ATOM 295 N LEU A 18 -7.226 16.126 -14.749 1.00 61.21 N ATOM 296 CA LEU A 18 -5.882 16.112 -14.182 1.00 21.21 C ATOM 297 C LEU A 18 -4.953 15.224 -15.004 1.00 32.21 C ATOM 298 O LEU A 18 -3.806 15.583 -15.268 1.00 43.33 O ATOM 299 CB LEU A 18 -5.924 15.623 -12.733 1.00 64.41 C ATOM 300 CG LEU A 18 -4.572 15.490 -12.030 1.00 70.14 C ATOM 301 CD1 LEU A 18 -4.654 16.027 -10.610 1.00 20.11 C ATOM 302 CD2 LEU A 18 -4.112 14.039 -12.028 1.00 50.44 C ATOM 0 H LEU A 18 -7.967 15.903 -14.084 1.00 61.21 H new ATOM 0 HA LEU A 18 -5.494 17.130 -14.204 1.00 21.21 H new ATOM 0 HB2 LEU A 18 -6.545 16.309 -12.157 1.00 64.41 H new ATOM 0 HB3 LEU A 18 -6.419 14.652 -12.712 1.00 64.41 H new ATOM 0 HG LEU A 18 -3.839 16.082 -12.579 1.00 70.14 H new ATOM 0 HD11 LEU A 18 -3.683 15.924 -10.125 1.00 20.11 H new ATOM 0 HD12 LEU A 18 -4.938 17.079 -10.635 1.00 20.11 H new ATOM 0 HD13 LEU A 18 -5.400 15.463 -10.050 1.00 20.11 H new ATOM 0 HD21 LEU A 18 -3.149 13.963 -11.524 1.00 50.44 H new ATOM 0 HD22 LEU A 18 -4.845 13.426 -11.504 1.00 50.44 H new ATOM 0 HD23 LEU A 18 -4.013 13.687 -13.055 1.00 50.44 H new ATOM 314 N LYS A 19 -5.457 14.063 -15.408 1.00 35.34 N ATOM 315 CA LYS A 19 -4.676 13.124 -16.203 1.00 64.40 C ATOM 316 C LYS A 19 -4.735 13.484 -17.684 1.00 61.10 C ATOM 317 O LYS A 19 -3.761 13.305 -18.415 1.00 61.14 O ATOM 318 CB LYS A 19 -5.187 11.697 -15.994 1.00 33.44 C ATOM 319 CG LYS A 19 -4.619 11.022 -14.757 1.00 11.10 C ATOM 320 CD LYS A 19 -3.542 10.013 -15.117 1.00 61.24 C ATOM 321 CE LYS A 19 -3.116 9.196 -13.907 1.00 5.50 C ATOM 322 NZ LYS A 19 -1.636 9.046 -13.833 1.00 2.24 N ATOM 0 H LYS A 19 -6.405 13.750 -15.197 1.00 35.34 H new ATOM 0 HA LYS A 19 -3.639 13.184 -15.873 1.00 64.40 H new ATOM 0 HB2 LYS A 19 -6.274 11.717 -15.920 1.00 33.44 H new ATOM 0 HB3 LYS A 19 -4.938 11.099 -16.871 1.00 33.44 H new ATOM 0 HG2 LYS A 19 -4.203 11.776 -14.088 1.00 11.10 H new ATOM 0 HG3 LYS A 19 -5.421 10.522 -14.214 1.00 11.10 H new ATOM 0 HD2 LYS A 19 -3.913 9.346 -15.895 1.00 61.24 H new ATOM 0 HD3 LYS A 19 -2.677 10.534 -15.528 1.00 61.24 H new ATOM 0 HE2 LYS A 19 -3.478 9.677 -12.998 1.00 5.50 H new ATOM 0 HE3 LYS A 19 -3.579 8.210 -13.953 1.00 5.50 H new ATOM 0 HZ1 LYS A 19 -1.386 8.483 -12.995 1.00 2.24 H new ATOM 0 HZ2 LYS A 19 -1.293 8.565 -14.689 1.00 2.24 H new ATOM 0 HZ3 LYS A 19 -1.195 9.985 -13.764 1.00 2.24 H new ATOM 336 N ARG A 20 -5.883 13.993 -18.119 1.00 3.51 N ATOM 337 CA ARG A 20 -6.068 14.379 -19.513 1.00 0.23 C ATOM 338 C ARG A 20 -4.962 15.328 -19.966 1.00 21.41 C ATOM 339 O ARG A 20 -4.403 15.173 -21.053 1.00 34.11 O ATOM 340 CB ARG A 20 -7.433 15.043 -19.703 1.00 72.53 C ATOM 341 CG ARG A 20 -8.071 14.748 -21.051 1.00 62.41 C ATOM 342 CD ARG A 20 -8.910 15.918 -21.539 1.00 0.35 C ATOM 343 NE ARG A 20 -10.330 15.585 -21.601 1.00 75.12 N ATOM 344 CZ ARG A 20 -10.874 14.863 -22.575 1.00 43.10 C ATOM 345 NH1 ARG A 20 -10.119 14.401 -23.562 1.00 40.14 N ATOM 346 NH2 ARG A 20 -12.175 14.602 -22.562 1.00 65.32 N ATOM 0 H ARG A 20 -6.699 14.148 -17.527 1.00 3.51 H new ATOM 0 HA ARG A 20 -6.022 13.477 -20.123 1.00 0.23 H new ATOM 0 HB2 ARG A 20 -8.104 14.708 -18.912 1.00 72.53 H new ATOM 0 HB3 ARG A 20 -7.322 16.122 -19.591 1.00 72.53 H new ATOM 0 HG2 ARG A 20 -7.293 14.527 -21.782 1.00 62.41 H new ATOM 0 HG3 ARG A 20 -8.696 13.859 -20.972 1.00 62.41 H new ATOM 0 HD2 ARG A 20 -8.766 16.769 -20.874 1.00 0.35 H new ATOM 0 HD3 ARG A 20 -8.566 16.224 -22.527 1.00 0.35 H new ATOM 0 HE ARG A 20 -10.938 15.925 -20.856 1.00 75.12 H new ATOM 0 HH11 ARG A 20 -9.119 14.600 -23.575 1.00 40.14 H new ATOM 0 HH12 ARG A 20 -10.539 13.847 -24.309 1.00 40.14 H new ATOM 0 HH21 ARG A 20 -12.759 14.956 -21.804 1.00 65.32 H new ATOM 0 HH22 ARG A 20 -12.591 14.048 -23.310 1.00 65.32 H new ATOM 360 N LEU A 21 -4.651 16.309 -19.127 1.00 1.33 N ATOM 361 CA LEU A 21 -3.612 17.284 -19.441 1.00 22.23 C ATOM 362 C LEU A 21 -2.300 16.588 -19.789 1.00 61.12 C ATOM 363 O LEU A 21 -1.531 17.070 -20.622 1.00 72.03 O ATOM 364 CB LEU A 21 -3.401 18.232 -18.259 1.00 41.44 C ATOM 365 CG LEU A 21 -3.712 19.707 -18.519 1.00 25.02 C ATOM 366 CD1 LEU A 21 -2.676 20.315 -19.452 1.00 24.42 C ATOM 367 CD2 LEU A 21 -5.110 19.864 -19.098 1.00 32.54 C ATOM 0 H LEU A 21 -5.103 16.451 -18.224 1.00 1.33 H new ATOM 0 HA LEU A 21 -3.938 17.860 -20.307 1.00 22.23 H new ATOM 0 HB2 LEU A 21 -4.021 17.891 -17.430 1.00 41.44 H new ATOM 0 HB3 LEU A 21 -2.363 18.152 -17.935 1.00 41.44 H new ATOM 0 HG LEU A 21 -3.672 20.239 -17.569 1.00 25.02 H new ATOM 0 HD11 LEU A 21 -2.914 21.365 -19.625 1.00 24.42 H new ATOM 0 HD12 LEU A 21 -1.688 20.237 -18.999 1.00 24.42 H new ATOM 0 HD13 LEU A 21 -2.683 19.780 -20.402 1.00 24.42 H new ATOM 0 HD21 LEU A 21 -5.313 20.920 -19.276 1.00 32.54 H new ATOM 0 HD22 LEU A 21 -5.178 19.317 -20.039 1.00 32.54 H new ATOM 0 HD23 LEU A 21 -5.842 19.467 -18.394 1.00 32.54 H new ATOM 379 N LEU A 22 -2.051 15.451 -19.148 1.00 41.34 N ATOM 380 CA LEU A 22 -0.833 14.687 -19.392 1.00 64.30 C ATOM 381 C LEU A 22 -0.932 13.905 -20.698 1.00 52.32 C ATOM 382 O LEU A 22 -0.103 14.065 -21.593 1.00 41.13 O ATOM 383 CB LEU A 22 -0.568 13.728 -18.230 1.00 22.11 C ATOM 384 CG LEU A 22 0.086 14.340 -16.990 1.00 71.14 C ATOM 385 CD1 LEU A 22 -0.162 13.467 -15.770 1.00 15.20 C ATOM 386 CD2 LEU A 22 1.578 14.533 -17.215 1.00 44.42 C ATOM 0 H LEU A 22 -2.676 15.038 -18.456 1.00 41.34 H new ATOM 0 HA LEU A 22 -0.004 15.390 -19.473 1.00 64.30 H new ATOM 0 HB2 LEU A 22 -1.516 13.279 -17.932 1.00 22.11 H new ATOM 0 HB3 LEU A 22 0.068 12.920 -18.590 1.00 22.11 H new ATOM 0 HG LEU A 22 -0.364 15.316 -16.810 1.00 71.14 H new ATOM 0 HD11 LEU A 22 0.311 13.918 -14.898 1.00 15.20 H new ATOM 0 HD12 LEU A 22 -1.235 13.380 -15.597 1.00 15.20 H new ATOM 0 HD13 LEU A 22 0.260 12.476 -15.940 1.00 15.20 H new ATOM 0 HD21 LEU A 22 2.027 14.969 -16.323 1.00 44.42 H new ATOM 0 HD22 LEU A 22 2.043 13.569 -17.421 1.00 44.42 H new ATOM 0 HD23 LEU A 22 1.735 15.200 -18.063 1.00 44.42 H new ATOM 398 N ALA A 23 -1.954 13.062 -20.801 1.00 21.44 N ATOM 399 CA ALA A 23 -2.165 12.259 -21.999 1.00 25.21 C ATOM 400 C ALA A 23 -2.137 13.126 -23.253 1.00 4.23 C ATOM 401 O ALA A 23 -1.590 12.729 -24.281 1.00 40.13 O ATOM 402 CB ALA A 23 -3.483 11.506 -21.905 1.00 14.13 C ATOM 0 H ALA A 23 -2.649 12.917 -20.069 1.00 21.44 H new ATOM 0 HA ALA A 23 -1.352 11.537 -22.070 1.00 25.21 H new ATOM 0 HB1 ALA A 23 -3.627 10.911 -22.807 1.00 14.13 H new ATOM 0 HB2 ALA A 23 -3.466 10.849 -21.035 1.00 14.13 H new ATOM 0 HB3 ALA A 23 -4.302 12.218 -21.805 1.00 14.13 H new ATOM 408 N MET A 24 -2.730 14.312 -23.160 1.00 21.22 N ATOM 409 CA MET A 24 -2.772 15.235 -24.288 1.00 1.33 C ATOM 410 C MET A 24 -1.424 15.924 -24.477 1.00 13.44 C ATOM 411 O MET A 24 -0.950 16.084 -25.602 1.00 3.30 O ATOM 412 CB MET A 24 -3.868 16.282 -24.077 1.00 21.31 C ATOM 413 CG MET A 24 -4.000 17.264 -25.229 1.00 43.32 C ATOM 414 SD MET A 24 -5.714 17.535 -25.719 1.00 2.14 S ATOM 415 CE MET A 24 -5.496 18.169 -27.379 1.00 44.43 C ATOM 0 H MET A 24 -3.188 14.656 -22.316 1.00 21.22 H new ATOM 0 HA MET A 24 -2.996 14.661 -25.187 1.00 1.33 H new ATOM 0 HB2 MET A 24 -4.821 15.774 -23.932 1.00 21.31 H new ATOM 0 HB3 MET A 24 -3.659 16.835 -23.161 1.00 21.31 H new ATOM 0 HG2 MET A 24 -3.553 18.216 -24.942 1.00 43.32 H new ATOM 0 HG3 MET A 24 -3.436 16.892 -26.085 1.00 43.32 H new ATOM 0 HE1 MET A 24 -6.471 18.385 -27.817 1.00 44.43 H new ATOM 0 HE2 MET A 24 -4.903 19.083 -27.344 1.00 44.43 H new ATOM 0 HE3 MET A 24 -4.981 17.426 -27.988 1.00 44.43 H new ATOM 425 N LEU A 25 -0.813 16.331 -23.370 1.00 25.03 N ATOM 426 CA LEU A 25 0.481 17.004 -23.414 1.00 22.44 C ATOM 427 C LEU A 25 1.487 16.197 -24.229 1.00 52.21 C ATOM 428 O LEU A 25 2.130 16.724 -25.137 1.00 52.40 O ATOM 429 CB LEU A 25 1.014 17.220 -21.996 1.00 52.51 C ATOM 430 CG LEU A 25 2.489 17.608 -21.885 1.00 72.32 C ATOM 431 CD1 LEU A 25 2.658 18.806 -20.964 1.00 24.31 C ATOM 432 CD2 LEU A 25 3.314 16.429 -21.388 1.00 54.41 C ATOM 0 H LEU A 25 -1.192 16.207 -22.431 1.00 25.03 H new ATOM 0 HA LEU A 25 0.343 17.972 -23.896 1.00 22.44 H new ATOM 0 HB2 LEU A 25 0.418 17.998 -21.520 1.00 52.51 H new ATOM 0 HB3 LEU A 25 0.856 16.304 -21.427 1.00 52.51 H new ATOM 0 HG LEU A 25 2.848 17.885 -22.876 1.00 72.32 H new ATOM 0 HD11 LEU A 25 3.714 19.068 -20.897 1.00 24.31 H new ATOM 0 HD12 LEU A 25 2.099 19.653 -21.362 1.00 24.31 H new ATOM 0 HD13 LEU A 25 2.282 18.558 -19.971 1.00 24.31 H new ATOM 0 HD21 LEU A 25 4.361 16.723 -21.315 1.00 54.41 H new ATOM 0 HD22 LEU A 25 2.954 16.121 -20.406 1.00 54.41 H new ATOM 0 HD23 LEU A 25 3.218 15.598 -22.087 1.00 54.41 H new ATOM 444 N ARG A 26 1.616 14.916 -23.900 1.00 52.02 N ATOM 445 CA ARG A 26 2.542 14.036 -24.603 1.00 3.42 C ATOM 446 C ARG A 26 2.212 13.976 -26.091 1.00 53.02 C ATOM 447 O ARG A 26 3.108 13.953 -26.935 1.00 14.44 O ATOM 448 CB ARG A 26 2.498 12.630 -24.002 1.00 45.12 C ATOM 449 CG ARG A 26 3.772 12.241 -23.268 1.00 54.35 C ATOM 450 CD ARG A 26 3.717 12.649 -21.804 1.00 44.05 C ATOM 451 NE ARG A 26 3.659 11.492 -20.916 1.00 23.42 N ATOM 452 CZ ARG A 26 4.695 10.693 -20.680 1.00 54.22 C ATOM 453 NH1 ARG A 26 5.862 10.926 -21.264 1.00 51.10 N ATOM 454 NH2 ARG A 26 4.563 9.660 -19.859 1.00 23.45 N ATOM 0 H ARG A 26 1.091 14.464 -23.151 1.00 52.02 H new ATOM 0 HA ARG A 26 3.547 14.441 -24.488 1.00 3.42 H new ATOM 0 HB2 ARG A 26 1.657 12.565 -23.312 1.00 45.12 H new ATOM 0 HB3 ARG A 26 2.313 11.909 -24.798 1.00 45.12 H new ATOM 0 HG2 ARG A 26 3.921 11.164 -23.341 1.00 54.35 H new ATOM 0 HG3 ARG A 26 4.629 12.715 -23.747 1.00 54.35 H new ATOM 0 HD2 ARG A 26 4.594 13.249 -21.561 1.00 44.05 H new ATOM 0 HD3 ARG A 26 2.844 13.279 -21.636 1.00 44.05 H new ATOM 0 HE ARG A 26 2.775 11.285 -20.451 1.00 23.42 H new ATOM 0 HH11 ARG A 26 5.967 11.720 -21.896 1.00 51.10 H new ATOM 0 HH12 ARG A 26 6.655 10.312 -21.081 1.00 51.10 H new ATOM 0 HH21 ARG A 26 3.666 9.478 -19.408 1.00 23.45 H new ATOM 0 HH22 ARG A 26 5.358 9.047 -19.678 1.00 23.45 H new ATOM 468 N GLN A 27 0.920 13.950 -26.405 1.00 24.43 N ATOM 469 CA GLN A 27 0.472 13.890 -27.791 1.00 45.41 C ATOM 470 C GLN A 27 0.176 15.287 -28.328 1.00 23.05 C ATOM 471 O GLN A 27 -0.773 15.483 -29.087 1.00 41.12 O ATOM 472 CB GLN A 27 -0.773 13.011 -27.910 1.00 34.25 C ATOM 473 CG GLN A 27 -0.837 12.218 -29.205 1.00 32.43 C ATOM 474 CD GLN A 27 -1.453 10.845 -29.019 1.00 22.24 C ATOM 475 OE1 GLN A 27 -2.487 10.531 -29.608 1.00 34.41 O ATOM 476 NE2 GLN A 27 -0.818 10.018 -28.196 1.00 34.21 N ATOM 0 H GLN A 27 0.166 13.970 -25.718 1.00 24.43 H new ATOM 0 HA GLN A 27 1.274 13.453 -28.387 1.00 45.41 H new ATOM 0 HB2 GLN A 27 -0.801 12.319 -27.068 1.00 34.25 H new ATOM 0 HB3 GLN A 27 -1.660 13.640 -27.835 1.00 34.25 H new ATOM 0 HG2 GLN A 27 -1.417 12.776 -29.940 1.00 32.43 H new ATOM 0 HG3 GLN A 27 0.169 12.109 -29.610 1.00 32.43 H new ATOM 0 HE21 GLN A 27 0.037 10.320 -27.729 1.00 34.21 H new ATOM 0 HE22 GLN A 27 -1.185 9.081 -28.032 1.00 34.21 H new ATOM 485 N HIS A 28 0.994 16.255 -27.927 1.00 44.21 N ATOM 486 CA HIS A 28 0.820 17.635 -28.368 1.00 71.41 C ATOM 487 C HIS A 28 0.718 17.710 -29.889 1.00 14.05 C ATOM 488 O HIS A 28 1.385 16.963 -30.603 1.00 22.21 O ATOM 489 CB HIS A 28 1.983 18.499 -27.880 1.00 14.20 C ATOM 490 CG HIS A 28 1.716 19.970 -27.975 1.00 43.01 C ATOM 491 ND1 HIS A 28 0.625 20.577 -27.389 1.00 64.24 N ATOM 492 CD2 HIS A 28 2.408 20.957 -28.591 1.00 62.12 C ATOM 493 CE1 HIS A 28 0.657 21.873 -27.643 1.00 33.04 C ATOM 494 NE2 HIS A 28 1.729 22.130 -28.370 1.00 31.31 N ATOM 0 H HIS A 28 1.784 16.110 -27.298 1.00 44.21 H new ATOM 0 HA HIS A 28 -0.108 18.013 -27.940 1.00 71.41 H new ATOM 0 HB2 HIS A 28 2.204 18.244 -26.844 1.00 14.20 H new ATOM 0 HB3 HIS A 28 2.872 18.261 -28.464 1.00 14.20 H new ATOM 0 HD2 HIS A 28 3.324 20.843 -29.152 1.00 62.12 H new ATOM 0 HE1 HIS A 28 -0.070 22.599 -27.312 1.00 33.04 H new ATOM 0 HE2 HIS A 28 2.007 23.050 -28.712 1.00 31.31 H new ATOM 502 N ALA A 29 -0.123 18.617 -30.376 1.00 31.41 N ATOM 503 CA ALA A 29 -0.312 18.790 -31.811 1.00 4.21 C ATOM 504 C ALA A 29 0.426 20.026 -32.316 1.00 20.40 C ATOM 505 O ALA A 29 -0.090 21.141 -32.246 1.00 12.10 O ATOM 506 CB ALA A 29 -1.794 18.887 -32.141 1.00 22.54 C ATOM 0 H ALA A 29 -0.684 19.243 -29.798 1.00 31.41 H new ATOM 0 HA ALA A 29 0.105 17.918 -32.315 1.00 4.21 H new ATOM 0 HB1 ALA A 29 -1.920 19.016 -33.216 1.00 22.54 H new ATOM 0 HB2 ALA A 29 -2.298 17.974 -31.824 1.00 22.54 H new ATOM 0 HB3 ALA A 29 -2.228 19.741 -31.620 1.00 22.54 H new ATOM 512 N PHE A 30 1.636 19.820 -32.824 1.00 64.44 N ATOM 513 CA PHE A 30 2.446 20.917 -33.340 1.00 1.51 C ATOM 514 C PHE A 30 1.685 21.701 -34.405 1.00 13.31 C ATOM 515 O PHE A 30 1.370 22.876 -34.218 1.00 43.12 O ATOM 516 CB PHE A 30 3.756 20.383 -33.923 1.00 0.22 C ATOM 517 CG PHE A 30 4.798 21.445 -34.127 1.00 44.22 C ATOM 518 CD1 PHE A 30 4.846 22.170 -35.307 1.00 62.42 C ATOM 519 CD2 PHE A 30 5.731 21.719 -33.139 1.00 73.43 C ATOM 520 CE1 PHE A 30 5.804 23.148 -35.498 1.00 71.25 C ATOM 521 CE2 PHE A 30 6.690 22.696 -33.325 1.00 23.24 C ATOM 522 CZ PHE A 30 6.728 23.410 -34.506 1.00 53.40 C ATOM 0 H PHE A 30 2.078 18.903 -32.889 1.00 64.44 H new ATOM 0 HA PHE A 30 2.672 21.588 -32.512 1.00 1.51 H new ATOM 0 HB2 PHE A 30 4.155 19.617 -33.258 1.00 0.22 H new ATOM 0 HB3 PHE A 30 3.549 19.900 -34.878 1.00 0.22 H new ATOM 0 HD1 PHE A 30 4.126 21.969 -36.087 1.00 62.42 H new ATOM 0 HD2 PHE A 30 5.708 21.163 -32.214 1.00 73.43 H new ATOM 0 HE1 PHE A 30 5.830 23.707 -36.422 1.00 71.25 H new ATOM 0 HE2 PHE A 30 7.410 22.901 -32.547 1.00 23.24 H new ATOM 0 HZ PHE A 30 7.479 24.172 -34.654 1.00 53.40 H new TER 532 PHE A 30