USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 268 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0581 X(o=-0.058,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -1.14 K(o=-1.1,f=-5.9!) USER MOD Single : A 35 SER OG : rot 63:sc= 0.128 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.797 5.873 -6.538 1.00 0.00 N ATOM 2 CA ASP A 1 -11.001 5.899 -5.062 1.00 0.00 C ATOM 3 C ASP A 1 -9.711 5.507 -4.338 1.00 0.00 C ATOM 4 O ASP A 1 -9.249 4.385 -4.431 1.00 0.00 O ATOM 5 CB ASP A 1 -12.099 4.867 -4.796 1.00 0.00 C ATOM 6 CG ASP A 1 -12.756 5.156 -3.444 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.636 6.278 -2.977 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.368 4.253 -2.899 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.681 6.141 -7.015 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.046 6.545 -6.797 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.521 4.915 -6.833 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.275 6.891 -4.703 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.845 4.902 -5.590 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.677 3.862 -4.800 1.00 0.00 H new ATOM 16 N CYS A 2 -9.124 6.421 -3.616 1.00 0.00 N ATOM 17 CA CYS A 2 -7.865 6.102 -2.885 1.00 0.00 C ATOM 18 C CYS A 2 -8.096 4.900 -1.959 1.00 0.00 C ATOM 19 O CYS A 2 -9.198 4.411 -1.822 1.00 0.00 O ATOM 20 CB CYS A 2 -7.532 7.400 -2.115 1.00 0.00 C ATOM 21 SG CYS A 2 -7.355 7.115 -0.329 1.00 0.00 S ATOM 0 H CYS A 2 -9.462 7.376 -3.500 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.037 5.815 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.608 7.825 -2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.319 8.134 -2.287 1.00 0.00 H new ATOM 26 N VAL A 3 -7.061 4.419 -1.330 1.00 0.00 N ATOM 27 CA VAL A 3 -7.219 3.254 -0.421 1.00 0.00 C ATOM 28 C VAL A 3 -6.407 3.465 0.858 1.00 0.00 C ATOM 29 O VAL A 3 -5.624 4.391 0.960 1.00 0.00 O ATOM 30 CB VAL A 3 -6.674 2.069 -1.212 1.00 0.00 C ATOM 31 CG1 VAL A 3 -7.071 0.767 -0.516 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.256 2.089 -2.626 1.00 0.00 C ATOM 0 H VAL A 3 -6.112 4.784 -1.407 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.254 3.103 -0.115 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.587 2.136 -1.266 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.682 -0.081 -1.080 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.657 0.752 0.492 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.158 0.700 -0.463 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.867 1.242 -3.192 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.343 2.021 -2.573 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.974 3.017 -3.122 1.00 0.00 H new ATOM 42 N ARG A 4 -6.592 2.618 1.834 1.00 0.00 N ATOM 43 CA ARG A 4 -5.836 2.775 3.111 1.00 0.00 C ATOM 44 C ARG A 4 -4.737 1.713 3.227 1.00 0.00 C ATOM 45 O ARG A 4 -4.418 1.020 2.282 1.00 0.00 O ATOM 46 CB ARG A 4 -6.880 2.587 4.211 1.00 0.00 C ATOM 47 CG ARG A 4 -8.103 3.449 3.903 1.00 0.00 C ATOM 48 CD ARG A 4 -8.680 4.006 5.206 1.00 0.00 C ATOM 49 NE ARG A 4 -9.787 3.076 5.565 1.00 0.00 N ATOM 50 CZ ARG A 4 -10.877 3.538 6.110 1.00 0.00 C ATOM 51 NH1 ARG A 4 -11.411 4.644 5.665 1.00 0.00 N ATOM 52 NH2 ARG A 4 -11.435 2.898 7.101 1.00 0.00 N ATOM 0 H ARG A 4 -7.233 1.825 1.803 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.339 3.743 3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.168 1.538 4.278 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.460 2.865 5.178 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.826 4.267 3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.856 2.857 3.384 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.923 4.040 5.990 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.047 5.024 5.072 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.692 2.077 5.384 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.975 5.146 4.891 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.264 5.006 6.091 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.018 2.035 7.450 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.288 3.261 7.527 1.00 0.00 H new ATOM 66 N PHE A 5 -4.154 1.597 4.387 1.00 0.00 N ATOM 67 CA PHE A 5 -3.068 0.598 4.597 1.00 0.00 C ATOM 68 C PHE A 5 -3.474 -0.780 4.058 1.00 0.00 C ATOM 69 O PHE A 5 -4.540 -1.283 4.350 1.00 0.00 O ATOM 70 CB PHE A 5 -2.887 0.552 6.116 1.00 0.00 C ATOM 71 CG PHE A 5 -1.426 0.374 6.447 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.607 -0.390 5.608 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.887 0.972 7.591 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.746 -0.558 5.913 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.469 0.802 7.897 1.00 0.00 C ATOM 76 CZ PHE A 5 1.284 0.039 7.057 1.00 0.00 C ATOM 0 H PHE A 5 -4.386 2.157 5.207 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.151 0.868 4.073 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.262 1.472 6.565 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.468 -0.269 6.537 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.021 -0.850 4.723 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.517 1.565 8.238 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.376 -1.149 5.265 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.885 1.261 8.782 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.330 -0.090 7.292 1.00 0.00 H new ATOM 86 N TRP A 6 -2.622 -1.391 3.274 1.00 0.00 N ATOM 87 CA TRP A 6 -2.942 -2.740 2.716 1.00 0.00 C ATOM 88 C TRP A 6 -4.147 -2.658 1.787 1.00 0.00 C ATOM 89 O TRP A 6 -5.204 -3.188 2.064 1.00 0.00 O ATOM 90 CB TRP A 6 -3.243 -3.621 3.929 1.00 0.00 C ATOM 91 CG TRP A 6 -2.180 -3.423 4.964 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.303 -2.656 6.069 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.836 -3.988 5.008 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.122 -2.710 6.787 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.188 -3.517 6.174 1.00 0.00 C ATOM 96 CE3 TRP A 6 -0.128 -4.852 4.157 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.120 -3.892 6.484 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.189 -5.231 4.467 1.00 0.00 C ATOM 99 CH2 TRP A 6 1.812 -4.753 5.629 1.00 0.00 C ATOM 0 H TRP A 6 -1.717 -1.013 2.996 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.120 -3.144 2.124 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.220 -3.369 4.342 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.284 -4.668 3.630 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.181 -2.092 6.347 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.962 -2.213 7.663 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.598 -5.227 3.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.594 -3.519 7.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.725 -5.895 3.806 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.824 -5.050 5.862 1.00 0.00 H new ATOM 110 N GLY A 7 -3.985 -2.000 0.676 1.00 0.00 N ATOM 111 CA GLY A 7 -5.103 -1.880 -0.291 1.00 0.00 C ATOM 112 C GLY A 7 -4.627 -2.342 -1.667 1.00 0.00 C ATOM 113 O GLY A 7 -3.655 -1.842 -2.195 1.00 0.00 O ATOM 0 H GLY A 7 -3.120 -1.538 0.396 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.949 -2.484 0.036 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.448 -0.847 -0.340 1.00 0.00 H new ATOM 117 N LYS A 8 -5.305 -3.297 -2.244 1.00 0.00 N ATOM 118 CA LYS A 8 -4.902 -3.806 -3.588 1.00 0.00 C ATOM 119 C LYS A 8 -4.409 -2.649 -4.456 1.00 0.00 C ATOM 120 O LYS A 8 -5.099 -1.668 -4.654 1.00 0.00 O ATOM 121 CB LYS A 8 -6.175 -4.418 -4.178 1.00 0.00 C ATOM 122 CG LYS A 8 -6.096 -5.944 -4.102 1.00 0.00 C ATOM 123 CD LYS A 8 -7.433 -6.544 -4.541 1.00 0.00 C ATOM 124 CE LYS A 8 -7.359 -8.069 -4.468 1.00 0.00 C ATOM 125 NZ LYS A 8 -7.847 -8.414 -3.104 1.00 0.00 N ATOM 0 H LYS A 8 -6.125 -3.749 -1.840 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.091 -4.533 -3.533 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.048 -4.062 -3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.296 -4.102 -5.214 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.293 -6.310 -4.742 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.861 -6.257 -3.085 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.235 -6.178 -3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.668 -6.229 -5.558 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.978 -8.531 -5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.340 -8.423 -4.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.825 -9.446 -2.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.235 -7.966 -2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.822 -8.071 -2.987 1.00 0.00 H new ATOM 139 N CYS A 9 -3.208 -2.744 -4.953 1.00 0.00 N ATOM 140 CA CYS A 9 -2.655 -1.637 -5.779 1.00 0.00 C ATOM 141 C CYS A 9 -1.605 -2.174 -6.757 1.00 0.00 C ATOM 142 O CYS A 9 -0.918 -3.137 -6.481 1.00 0.00 O ATOM 143 CB CYS A 9 -2.012 -0.697 -4.753 1.00 0.00 C ATOM 144 SG CYS A 9 -0.836 0.413 -5.571 1.00 0.00 S ATOM 0 H CYS A 9 -2.585 -3.541 -4.822 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.413 -1.140 -6.385 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.783 -0.114 -4.250 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.501 -1.279 -3.986 1.00 0.00 H new ATOM 149 N SER A 10 -1.468 -1.548 -7.892 1.00 0.00 N ATOM 150 CA SER A 10 -0.456 -2.005 -8.885 1.00 0.00 C ATOM 151 C SER A 10 0.724 -1.031 -8.900 1.00 0.00 C ATOM 152 O SER A 10 1.873 -1.428 -8.930 1.00 0.00 O ATOM 153 CB SER A 10 -1.181 -1.993 -10.228 1.00 0.00 C ATOM 154 OG SER A 10 -0.594 -2.962 -11.087 1.00 0.00 O ATOM 0 H SER A 10 -2.016 -0.736 -8.176 1.00 0.00 H new ATOM 0 HA SER A 10 -0.058 -2.993 -8.653 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.239 -2.211 -10.085 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.117 -1.003 -10.680 1.00 0.00 H new ATOM 0 HG SER A 10 -1.058 -2.958 -11.950 1.00 0.00 H new ATOM 160 N GLN A 11 0.446 0.244 -8.874 1.00 0.00 N ATOM 161 CA GLN A 11 1.542 1.253 -8.880 1.00 0.00 C ATOM 162 C GLN A 11 1.219 2.372 -7.886 1.00 0.00 C ATOM 163 O GLN A 11 0.208 2.340 -7.211 1.00 0.00 O ATOM 164 CB GLN A 11 1.581 1.793 -10.309 1.00 0.00 C ATOM 165 CG GLN A 11 2.526 0.934 -11.153 1.00 0.00 C ATOM 166 CD GLN A 11 2.914 1.696 -12.420 1.00 0.00 C ATOM 167 OE1 GLN A 11 2.061 2.133 -13.167 1.00 0.00 O ATOM 168 NE2 GLN A 11 4.177 1.876 -12.699 1.00 0.00 N ATOM 0 H GLN A 11 -0.497 0.631 -8.849 1.00 0.00 H new ATOM 0 HA GLN A 11 2.502 0.829 -8.586 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.580 1.783 -10.740 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.917 2.830 -10.308 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.418 0.684 -10.579 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.042 -0.007 -11.416 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.895 1.510 -12.073 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.446 2.383 -13.543 1.00 0.00 H new ATOM 177 N THR A 12 2.063 3.362 -7.784 1.00 0.00 N ATOM 178 CA THR A 12 1.786 4.472 -6.829 1.00 0.00 C ATOM 179 C THR A 12 0.664 5.362 -7.359 1.00 0.00 C ATOM 180 O THR A 12 0.899 6.288 -8.109 1.00 0.00 O ATOM 181 CB THR A 12 3.098 5.254 -6.735 1.00 0.00 C ATOM 182 OG1 THR A 12 2.943 6.327 -5.814 1.00 0.00 O ATOM 183 CG2 THR A 12 3.463 5.810 -8.112 1.00 0.00 C ATOM 0 H THR A 12 2.928 3.450 -8.317 1.00 0.00 H new ATOM 0 HA THR A 12 1.462 4.105 -5.855 1.00 0.00 H new ATOM 0 HB THR A 12 3.892 4.591 -6.392 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.783 6.828 -5.751 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.398 6.367 -8.044 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.582 4.987 -8.817 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.670 6.473 -8.458 1.00 0.00 H new ATOM 191 N SER A 13 -0.553 5.084 -6.977 1.00 0.00 N ATOM 192 CA SER A 13 -1.692 5.910 -7.463 1.00 0.00 C ATOM 193 C SER A 13 -3.015 5.383 -6.894 1.00 0.00 C ATOM 194 O SER A 13 -3.742 6.093 -6.229 1.00 0.00 O ATOM 195 CB SER A 13 -1.658 5.751 -8.982 1.00 0.00 C ATOM 196 OG SER A 13 -2.772 6.419 -9.558 1.00 0.00 O ATOM 0 H SER A 13 -0.806 4.321 -6.350 1.00 0.00 H new ATOM 0 HA SER A 13 -1.614 6.952 -7.154 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.730 6.162 -9.380 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.678 4.694 -9.247 1.00 0.00 H new ATOM 0 HG SER A 13 -2.747 6.317 -10.532 1.00 0.00 H new ATOM 202 N ASP A 14 -3.336 4.144 -7.157 1.00 0.00 N ATOM 203 CA ASP A 14 -4.613 3.573 -6.640 1.00 0.00 C ATOM 204 C ASP A 14 -4.860 4.023 -5.195 1.00 0.00 C ATOM 205 O ASP A 14 -5.718 4.840 -4.930 1.00 0.00 O ATOM 206 CB ASP A 14 -4.425 2.057 -6.705 1.00 0.00 C ATOM 207 CG ASP A 14 -5.695 1.411 -7.267 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.571 0.591 -8.161 1.00 0.00 O ATOM 209 OD2 ASP A 14 -6.766 1.752 -6.795 1.00 0.00 O ATOM 0 H ASP A 14 -2.767 3.502 -7.709 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.473 3.904 -7.222 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.570 1.812 -7.335 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.212 1.663 -5.711 1.00 0.00 H new ATOM 215 N CYS A 15 -4.118 3.494 -4.261 1.00 0.00 N ATOM 216 CA CYS A 15 -4.321 3.889 -2.836 1.00 0.00 C ATOM 217 C CYS A 15 -4.165 5.404 -2.675 1.00 0.00 C ATOM 218 O CYS A 15 -4.075 6.135 -3.641 1.00 0.00 O ATOM 219 CB CYS A 15 -3.226 3.152 -2.063 1.00 0.00 C ATOM 220 SG CYS A 15 -1.604 3.736 -2.609 1.00 0.00 S ATOM 0 H CYS A 15 -3.381 2.807 -4.421 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.318 3.635 -2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.344 3.322 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.311 2.078 -2.226 1.00 0.00 H new ATOM 225 N CYS A 16 -4.132 5.880 -1.458 1.00 0.00 N ATOM 226 CA CYS A 16 -3.982 7.346 -1.234 1.00 0.00 C ATOM 227 C CYS A 16 -2.518 7.770 -1.410 1.00 0.00 C ATOM 228 O CYS A 16 -1.620 6.970 -1.238 1.00 0.00 O ATOM 229 CB CYS A 16 -4.419 7.569 0.210 1.00 0.00 C ATOM 230 SG CYS A 16 -5.983 8.479 0.245 1.00 0.00 S ATOM 0 H CYS A 16 -4.202 5.317 -0.611 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.571 7.929 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.534 6.611 0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.652 8.125 0.750 1.00 0.00 H new ATOM 235 N PRO A 17 -2.325 9.022 -1.743 1.00 0.00 N ATOM 236 CA PRO A 17 -0.958 9.566 -1.941 1.00 0.00 C ATOM 237 C PRO A 17 -0.146 9.486 -0.645 1.00 0.00 C ATOM 238 O PRO A 17 1.043 9.737 -0.631 1.00 0.00 O ATOM 239 CB PRO A 17 -1.226 11.028 -2.309 1.00 0.00 C ATOM 240 CG PRO A 17 -2.748 11.267 -2.322 1.00 0.00 C ATOM 241 CD PRO A 17 -3.456 9.960 -1.944 1.00 0.00 C ATOM 0 HA PRO A 17 -0.384 9.022 -2.691 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.746 11.692 -1.590 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.800 11.255 -3.286 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.012 12.057 -1.619 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.070 11.599 -3.309 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.055 10.071 -1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.128 9.621 -2.732 1.00 0.00 H new ATOM 249 N HIS A 18 -0.780 9.163 0.445 1.00 0.00 N ATOM 250 CA HIS A 18 -0.040 9.099 1.734 1.00 0.00 C ATOM 251 C HIS A 18 0.518 7.692 1.965 1.00 0.00 C ATOM 252 O HIS A 18 1.018 7.378 3.027 1.00 0.00 O ATOM 253 CB HIS A 18 -1.077 9.458 2.787 1.00 0.00 C ATOM 254 CG HIS A 18 -0.649 10.720 3.478 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.532 10.814 4.855 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.310 11.956 2.986 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.137 12.069 5.143 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.015 12.807 4.039 1.00 0.00 N ATOM 0 H HIS A 18 -1.774 8.941 0.500 1.00 0.00 H new ATOM 0 HA HIS A 18 0.817 9.772 1.758 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.054 9.595 2.323 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.177 8.648 3.509 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.297 12.227 1.941 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.036 12.435 6.144 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.306 13.783 3.981 1.00 0.00 H new ATOM 267 N LEU A 19 0.439 6.846 0.975 1.00 0.00 N ATOM 268 CA LEU A 19 0.969 5.461 1.130 1.00 0.00 C ATOM 269 C LEU A 19 1.805 5.093 -0.098 1.00 0.00 C ATOM 270 O LEU A 19 2.066 5.917 -0.953 1.00 0.00 O ATOM 271 CB LEU A 19 -0.268 4.569 1.225 1.00 0.00 C ATOM 272 CG LEU A 19 -1.102 4.977 2.440 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.269 5.856 1.986 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.646 3.725 3.127 1.00 0.00 C ATOM 0 H LEU A 19 0.030 7.054 0.064 1.00 0.00 H new ATOM 0 HA LEU A 19 1.610 5.353 2.005 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.863 4.657 0.316 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.030 3.524 1.310 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.478 5.534 3.139 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.864 6.147 2.852 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.882 6.749 1.495 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.894 5.299 1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.241 4.015 3.993 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.270 3.169 2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.815 3.098 3.450 1.00 0.00 H new ATOM 286 N ALA A 20 2.232 3.865 -0.198 1.00 0.00 N ATOM 287 CA ALA A 20 3.049 3.462 -1.379 1.00 0.00 C ATOM 288 C ALA A 20 2.654 2.058 -1.829 1.00 0.00 C ATOM 289 O ALA A 20 2.202 1.252 -1.044 1.00 0.00 O ATOM 290 CB ALA A 20 4.495 3.481 -0.886 1.00 0.00 C ATOM 0 H ALA A 20 2.053 3.126 0.482 1.00 0.00 H new ATOM 0 HA ALA A 20 2.903 4.125 -2.232 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.161 3.195 -1.700 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.750 4.484 -0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.607 2.778 -0.061 1.00 0.00 H new ATOM 296 N CYS A 21 2.820 1.752 -3.085 1.00 0.00 N ATOM 297 CA CYS A 21 2.456 0.395 -3.571 1.00 0.00 C ATOM 298 C CYS A 21 3.635 -0.556 -3.371 1.00 0.00 C ATOM 299 O CYS A 21 4.136 -1.150 -4.303 1.00 0.00 O ATOM 300 CB CYS A 21 2.143 0.585 -5.055 1.00 0.00 C ATOM 301 SG CYS A 21 0.900 -0.624 -5.574 1.00 0.00 S ATOM 0 H CYS A 21 3.192 2.383 -3.795 1.00 0.00 H new ATOM 0 HA CYS A 21 1.610 -0.037 -3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.778 1.596 -5.233 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.051 0.465 -5.647 1.00 0.00 H new ATOM 306 N LYS A 22 4.080 -0.696 -2.152 1.00 0.00 N ATOM 307 CA LYS A 22 5.226 -1.603 -1.875 1.00 0.00 C ATOM 308 C LYS A 22 4.765 -3.062 -1.897 1.00 0.00 C ATOM 309 O LYS A 22 3.683 -3.390 -1.454 1.00 0.00 O ATOM 310 CB LYS A 22 5.714 -1.214 -0.477 1.00 0.00 C ATOM 311 CG LYS A 22 5.778 0.310 -0.363 1.00 0.00 C ATOM 312 CD LYS A 22 7.192 0.732 0.045 1.00 0.00 C ATOM 313 CE LYS A 22 7.664 1.870 -0.861 1.00 0.00 C ATOM 314 NZ LYS A 22 9.132 1.958 -0.632 1.00 0.00 N ATOM 0 H LYS A 22 3.697 -0.220 -1.335 1.00 0.00 H new ATOM 0 HA LYS A 22 6.015 -1.509 -2.621 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.041 -1.618 0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.698 -1.645 -0.291 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.511 0.768 -1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.055 0.661 0.374 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.201 1.054 1.086 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.873 -0.116 -0.033 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.439 1.661 -1.907 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.168 2.807 -0.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.530 2.718 -1.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.315 2.164 0.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.578 1.054 -0.887 1.00 0.00 H new ATOM 328 N SER A 23 5.582 -3.931 -2.415 1.00 0.00 N ATOM 329 CA SER A 23 5.207 -5.371 -2.478 1.00 0.00 C ATOM 330 C SER A 23 6.328 -6.241 -1.901 1.00 0.00 C ATOM 331 O SER A 23 6.797 -7.166 -2.532 1.00 0.00 O ATOM 332 CB SER A 23 5.015 -5.662 -3.964 1.00 0.00 C ATOM 333 OG SER A 23 3.729 -5.215 -4.371 1.00 0.00 O ATOM 0 H SER A 23 6.499 -3.706 -2.800 1.00 0.00 H new ATOM 0 HA SER A 23 4.310 -5.589 -1.898 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.788 -5.160 -4.547 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.117 -6.731 -4.153 1.00 0.00 H new ATOM 0 HG SER A 23 3.605 -5.400 -5.325 1.00 0.00 H new ATOM 339 N LYS A 24 6.757 -5.956 -0.701 1.00 0.00 N ATOM 340 CA LYS A 24 7.842 -6.771 -0.082 1.00 0.00 C ATOM 341 C LYS A 24 7.248 -7.699 0.981 1.00 0.00 C ATOM 342 O LYS A 24 7.922 -8.138 1.893 1.00 0.00 O ATOM 343 CB LYS A 24 8.789 -5.754 0.556 1.00 0.00 C ATOM 344 CG LYS A 24 9.054 -4.618 -0.433 1.00 0.00 C ATOM 345 CD LYS A 24 10.084 -3.655 0.161 1.00 0.00 C ATOM 346 CE LYS A 24 9.522 -2.232 0.141 1.00 0.00 C ATOM 347 NZ LYS A 24 10.343 -1.478 1.128 1.00 0.00 N ATOM 0 H LYS A 24 6.403 -5.194 -0.123 1.00 0.00 H new ATOM 0 HA LYS A 24 8.358 -7.401 -0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.352 -5.358 1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 24 9.726 -6.237 0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.420 -5.021 -1.377 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.127 -4.087 -0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.325 -3.948 1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 24 11.011 -3.699 -0.410 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.598 -1.792 -0.853 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.467 -2.221 0.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.016 -0.492 1.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.246 -1.915 2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.341 -1.500 0.838 1.00 0.00 H new ATOM 361 N TRP A 25 5.984 -7.991 0.867 1.00 0.00 N ATOM 362 CA TRP A 25 5.314 -8.884 1.855 1.00 0.00 C ATOM 363 C TRP A 25 3.798 -8.883 1.593 1.00 0.00 C ATOM 364 O TRP A 25 3.225 -9.922 1.332 1.00 0.00 O ATOM 365 CB TRP A 25 5.677 -8.302 3.230 1.00 0.00 C ATOM 366 CG TRP A 25 4.595 -8.600 4.220 1.00 0.00 C ATOM 367 CD1 TRP A 25 3.988 -7.685 5.005 1.00 0.00 C ATOM 368 CD2 TRP A 25 3.989 -9.887 4.544 1.00 0.00 C ATOM 369 NE1 TRP A 25 3.045 -8.323 5.791 1.00 0.00 N ATOM 370 CE2 TRP A 25 3.008 -9.683 5.542 1.00 0.00 C ATOM 371 CE3 TRP A 25 4.192 -11.195 4.072 1.00 0.00 C ATOM 372 CZ2 TRP A 25 2.254 -10.739 6.055 1.00 0.00 C ATOM 373 CZ3 TRP A 25 3.436 -12.262 4.585 1.00 0.00 C ATOM 374 CH2 TRP A 25 2.470 -12.035 5.576 1.00 0.00 C ATOM 0 H TRP A 25 5.378 -7.645 0.123 1.00 0.00 H new ATOM 0 HA TRP A 25 5.633 -9.924 1.789 1.00 0.00 H new ATOM 0 HB2 TRP A 25 6.621 -8.725 3.574 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.820 -7.224 3.150 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.203 -6.627 5.018 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.450 -7.849 6.471 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.934 -11.381 3.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 1.510 -10.557 6.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.600 -13.263 4.214 1.00 0.00 H new ATOM 0 HH2 TRP A 25 1.894 -12.860 5.969 1.00 0.00 H new ATOM 385 N PRO A 26 3.193 -7.715 1.637 1.00 0.00 N ATOM 386 CA PRO A 26 1.740 -7.603 1.357 1.00 0.00 C ATOM 387 C PRO A 26 1.445 -8.119 -0.053 1.00 0.00 C ATOM 388 O PRO A 26 0.512 -8.866 -0.275 1.00 0.00 O ATOM 389 CB PRO A 26 1.498 -6.095 1.438 1.00 0.00 C ATOM 390 CG PRO A 26 2.829 -5.394 1.761 1.00 0.00 C ATOM 391 CD PRO A 26 3.909 -6.461 1.972 1.00 0.00 C ATOM 0 HA PRO A 26 1.111 -8.177 2.038 1.00 0.00 H new ATOM 0 HB2 PRO A 26 1.097 -5.726 0.494 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.758 -5.873 2.207 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.112 -4.726 0.947 1.00 0.00 H new ATOM 0 HG3 PRO A 26 2.725 -4.780 2.655 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.770 -6.300 1.324 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.279 -6.467 2.997 1.00 0.00 H new ATOM 399 N ARG A 27 2.255 -7.725 -0.994 1.00 0.00 N ATOM 400 CA ARG A 27 2.078 -8.175 -2.406 1.00 0.00 C ATOM 401 C ARG A 27 0.764 -7.669 -3.014 1.00 0.00 C ATOM 402 O ARG A 27 -0.313 -7.977 -2.548 1.00 0.00 O ATOM 403 CB ARG A 27 2.078 -9.703 -2.347 1.00 0.00 C ATOM 404 CG ARG A 27 3.325 -10.187 -1.606 1.00 0.00 C ATOM 405 CD ARG A 27 3.157 -11.661 -1.227 1.00 0.00 C ATOM 406 NE ARG A 27 1.861 -11.729 -0.497 1.00 0.00 N ATOM 407 CZ ARG A 27 1.186 -12.847 -0.470 1.00 0.00 C ATOM 408 NH1 ARG A 27 1.487 -13.771 0.400 1.00 0.00 N ATOM 409 NH2 ARG A 27 0.206 -13.038 -1.312 1.00 0.00 N ATOM 0 H ARG A 27 3.046 -7.099 -0.844 1.00 0.00 H new ATOM 0 HA ARG A 27 2.872 -7.779 -3.039 1.00 0.00 H new ATOM 0 HB2 ARG A 27 1.181 -10.058 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.058 -10.116 -3.356 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.206 -10.061 -2.235 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.484 -9.587 -0.710 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.144 -12.297 -2.112 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.981 -12.003 -0.601 1.00 0.00 H new ATOM 0 HE ARG A 27 1.501 -10.903 -0.019 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.250 -13.621 1.060 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.959 -14.644 0.420 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.032 -12.314 -1.990 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.321 -13.911 -1.291 1.00 0.00 H new ATOM 423 N ASN A 28 0.867 -6.926 -4.084 1.00 0.00 N ATOM 424 CA ASN A 28 -0.344 -6.414 -4.799 1.00 0.00 C ATOM 425 C ASN A 28 -1.183 -5.440 -3.962 1.00 0.00 C ATOM 426 O ASN A 28 -2.393 -5.468 -4.023 1.00 0.00 O ATOM 427 CB ASN A 28 -1.161 -7.663 -5.131 1.00 0.00 C ATOM 428 CG ASN A 28 -0.269 -8.675 -5.852 1.00 0.00 C ATOM 429 OD1 ASN A 28 0.528 -9.351 -5.231 1.00 0.00 O ATOM 430 ND2 ASN A 28 -0.369 -8.809 -7.146 1.00 0.00 N ATOM 0 H ASN A 28 1.755 -6.646 -4.502 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.047 -5.842 -5.678 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.563 -8.102 -4.218 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.012 -7.399 -5.759 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.221 -9.481 -7.636 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.038 -8.242 -7.667 1.00 0.00 H new ATOM 437 N ILE A 29 -0.574 -4.551 -3.219 1.00 0.00 N ATOM 438 CA ILE A 29 -1.385 -3.559 -2.436 1.00 0.00 C ATOM 439 C ILE A 29 -0.559 -2.312 -2.130 1.00 0.00 C ATOM 440 O ILE A 29 0.543 -2.143 -2.610 1.00 0.00 O ATOM 441 CB ILE A 29 -1.809 -4.235 -1.134 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.595 -4.388 -0.216 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.409 -5.613 -1.423 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.396 -3.113 0.605 1.00 0.00 C ATOM 0 H ILE A 29 0.437 -4.466 -3.118 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.256 -3.248 -3.013 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.562 -3.617 -0.645 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.737 -5.240 0.449 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.297 -4.591 -0.809 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.707 -6.084 -0.486 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.281 -5.502 -2.067 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.666 -6.236 -1.922 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.470 -3.231 1.256 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.234 -2.270 -0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.283 -2.929 1.211 1.00 0.00 H new ATOM 456 N CYS A 30 -1.103 -1.436 -1.337 1.00 0.00 N ATOM 457 CA CYS A 30 -0.386 -0.182 -0.984 1.00 0.00 C ATOM 458 C CYS A 30 -0.278 -0.050 0.535 1.00 0.00 C ATOM 459 O CYS A 30 -1.269 0.006 1.235 1.00 0.00 O ATOM 460 CB CYS A 30 -1.274 0.919 -1.553 1.00 0.00 C ATOM 461 SG CYS A 30 -0.301 2.428 -1.786 1.00 0.00 S ATOM 0 H CYS A 30 -2.025 -1.536 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 30 0.631 -0.146 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.701 0.600 -2.504 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.107 1.113 -0.878 1.00 0.00 H new ATOM 466 N VAL A 31 0.916 -0.006 1.053 1.00 0.00 N ATOM 467 CA VAL A 31 1.081 0.114 2.530 1.00 0.00 C ATOM 468 C VAL A 31 1.452 1.540 2.924 1.00 0.00 C ATOM 469 O VAL A 31 2.279 2.178 2.303 1.00 0.00 O ATOM 470 CB VAL A 31 2.222 -0.836 2.882 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.757 -2.278 2.691 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.413 -0.552 1.969 1.00 0.00 C ATOM 0 H VAL A 31 1.785 -0.048 0.520 1.00 0.00 H new ATOM 0 HA VAL A 31 0.158 -0.129 3.056 1.00 0.00 H new ATOM 0 HB VAL A 31 2.519 -0.688 3.920 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.570 -2.959 2.942 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.905 -2.475 3.342 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.463 -2.431 1.653 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.231 -1.229 2.217 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.119 -0.703 0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.740 0.479 2.107 1.00 0.00 H new ATOM 482 N TRP A 32 0.855 2.036 3.966 1.00 0.00 N ATOM 483 CA TRP A 32 1.169 3.413 4.433 1.00 0.00 C ATOM 484 C TRP A 32 2.692 3.612 4.456 1.00 0.00 C ATOM 485 O TRP A 32 3.438 2.728 4.829 1.00 0.00 O ATOM 486 CB TRP A 32 0.558 3.464 5.840 1.00 0.00 C ATOM 487 CG TRP A 32 1.454 4.196 6.795 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.274 3.603 7.689 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.630 5.632 6.964 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.945 4.582 8.398 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.582 5.851 7.987 1.00 0.00 C ATOM 492 CE3 TRP A 32 1.061 6.756 6.335 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.958 7.138 8.375 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.438 8.053 6.721 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.384 8.242 7.740 1.00 0.00 C ATOM 0 H TRP A 32 0.156 1.543 4.521 1.00 0.00 H new ATOM 0 HA TRP A 32 0.773 4.202 3.794 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.414 3.956 5.800 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.387 2.450 6.202 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.387 2.538 7.828 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.625 4.391 9.134 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.330 6.620 5.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.687 7.279 9.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.998 8.909 6.231 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.669 9.242 8.034 1.00 0.00 H new ATOM 506 N ASP A 33 3.157 4.764 4.063 1.00 0.00 N ATOM 507 CA ASP A 33 4.625 5.015 4.067 1.00 0.00 C ATOM 508 C ASP A 33 5.194 4.770 5.466 1.00 0.00 C ATOM 509 O ASP A 33 4.492 4.851 6.455 1.00 0.00 O ATOM 510 CB ASP A 33 4.777 6.486 3.674 1.00 0.00 C ATOM 511 CG ASP A 33 6.141 6.704 3.015 1.00 0.00 C ATOM 512 OD1 ASP A 33 6.911 5.759 2.966 1.00 0.00 O ATOM 513 OD2 ASP A 33 6.392 7.813 2.574 1.00 0.00 O ATOM 0 H ASP A 33 2.584 5.543 3.739 1.00 0.00 H new ATOM 0 HA ASP A 33 5.161 4.356 3.385 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.980 6.774 2.988 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.683 7.120 4.556 1.00 0.00 H new ATOM 519 N GLY A 34 6.460 4.468 5.558 1.00 0.00 N ATOM 520 CA GLY A 34 7.070 4.216 6.897 1.00 0.00 C ATOM 521 C GLY A 34 8.212 5.202 7.134 1.00 0.00 C ATOM 522 O GLY A 34 9.318 4.818 7.461 1.00 0.00 O ATOM 0 H GLY A 34 7.098 4.385 4.767 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.316 4.323 7.677 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.442 3.193 6.951 1.00 0.00 H new ATOM 526 N SER A 35 7.957 6.472 6.975 1.00 0.00 N ATOM 527 CA SER A 35 9.034 7.478 7.194 1.00 0.00 C ATOM 528 C SER A 35 9.042 7.938 8.654 1.00 0.00 C ATOM 529 O SER A 35 8.867 9.104 8.950 1.00 0.00 O ATOM 530 CB SER A 35 8.687 8.642 6.267 1.00 0.00 C ATOM 531 OG SER A 35 7.371 9.095 6.551 1.00 0.00 O ATOM 0 H SER A 35 7.052 6.856 6.704 1.00 0.00 H new ATOM 0 HA SER A 35 10.024 7.072 6.984 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.400 9.455 6.403 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.758 8.326 5.226 1.00 0.00 H new ATOM 0 HG SER A 35 7.333 9.435 7.469 1.00 0.00 H new ATOM 537 N VAL A 36 9.246 7.032 9.570 1.00 0.00 N ATOM 538 CA VAL A 36 9.267 7.416 11.011 1.00 0.00 C ATOM 539 C VAL A 36 10.710 7.487 11.519 1.00 0.00 C ATOM 540 O VAL A 36 11.135 8.568 11.888 1.00 0.00 O ATOM 541 CB VAL A 36 8.500 6.306 11.727 1.00 0.00 C ATOM 542 CG1 VAL A 36 8.157 6.756 13.147 1.00 0.00 C ATOM 543 CG2 VAL A 36 7.208 6.006 10.963 1.00 0.00 C ATOM 544 OXT VAL A 36 11.363 6.456 11.531 1.00 0.00 O ATOM 0 H VAL A 36 9.399 6.041 9.383 1.00 0.00 H new ATOM 0 HA VAL A 36 8.822 8.396 11.184 1.00 0.00 H new ATOM 0 HB VAL A 36 9.116 5.408 11.769 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.610 5.964 13.658 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.076 6.972 13.692 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.541 7.654 13.105 1.00 0.00 H new ATOM 0 HG21 VAL A 36 6.659 5.214 11.473 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.593 6.905 10.922 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.451 5.685 9.950 1.00 0.00 H new TER 554 VAL A 36