USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=6 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 64:sc= 1.28 USER MOD Single : A 11 GLN : amide:sc= -0.585 X(o=-0.58,f=-1) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -71:sc= 1.08 USER MOD Single : A 18 HIS : no HD1:sc= -0.343 K(o=-0.34,f=-0.88) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 54:sc= 0.00292 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.153 F(o=-0.72,f=-0.15) USER MOD Single : A 35 SER OG : rot 62:sc= 0.171 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.673 7.039 -5.621 1.00 0.00 N ATOM 2 CA ASP A 1 -11.680 6.053 -4.500 1.00 0.00 C ATOM 3 C ASP A 1 -10.249 5.759 -4.043 1.00 0.00 C ATOM 4 O ASP A 1 -9.559 4.940 -4.618 1.00 0.00 O ATOM 5 CB ASP A 1 -12.320 4.794 -5.082 1.00 0.00 C ATOM 6 CG ASP A 1 -12.941 3.966 -3.954 1.00 0.00 C ATOM 7 OD1 ASP A 1 -14.096 4.206 -3.638 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.252 3.110 -3.426 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.650 7.230 -5.922 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.230 7.924 -5.302 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.134 6.651 -6.421 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.223 6.424 -3.631 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.084 5.066 -5.811 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.571 4.204 -5.610 1.00 0.00 H new ATOM 16 N CYS A 2 -9.798 6.420 -3.013 1.00 0.00 N ATOM 17 CA CYS A 2 -8.412 6.174 -2.522 1.00 0.00 C ATOM 18 C CYS A 2 -8.336 4.830 -1.799 1.00 0.00 C ATOM 19 O CYS A 2 -9.339 4.219 -1.491 1.00 0.00 O ATOM 20 CB CYS A 2 -8.121 7.312 -1.546 1.00 0.00 C ATOM 21 SG CYS A 2 -6.726 8.288 -2.152 1.00 0.00 S ATOM 0 H CYS A 2 -10.327 7.118 -2.491 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.692 6.142 -3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.001 7.946 -1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.895 6.909 -0.559 1.00 0.00 H new ATOM 26 N VAL A 3 -7.150 4.377 -1.518 1.00 0.00 N ATOM 27 CA VAL A 3 -6.995 3.081 -0.804 1.00 0.00 C ATOM 28 C VAL A 3 -6.173 3.303 0.468 1.00 0.00 C ATOM 29 O VAL A 3 -5.343 4.194 0.531 1.00 0.00 O ATOM 30 CB VAL A 3 -6.260 2.167 -1.785 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.415 0.713 -1.345 1.00 0.00 C ATOM 32 CG2 VAL A 3 -6.855 2.339 -3.186 1.00 0.00 C ATOM 0 H VAL A 3 -6.277 4.849 -1.752 1.00 0.00 H new ATOM 0 HA VAL A 3 -7.947 2.645 -0.501 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.203 2.431 -1.801 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.891 0.063 -2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.993 0.588 -0.348 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.472 0.449 -1.327 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.332 1.688 -3.886 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.913 2.076 -3.167 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.745 3.376 -3.503 1.00 0.00 H new ATOM 42 N ARG A 4 -6.405 2.514 1.484 1.00 0.00 N ATOM 43 CA ARG A 4 -5.648 2.698 2.758 1.00 0.00 C ATOM 44 C ARG A 4 -4.615 1.585 2.962 1.00 0.00 C ATOM 45 O ARG A 4 -4.330 0.809 2.071 1.00 0.00 O ATOM 46 CB ARG A 4 -6.709 2.653 3.861 1.00 0.00 C ATOM 47 CG ARG A 4 -7.655 1.474 3.623 1.00 0.00 C ATOM 48 CD ARG A 4 -8.176 0.953 4.964 1.00 0.00 C ATOM 49 NE ARG A 4 -9.327 0.075 4.613 1.00 0.00 N ATOM 50 CZ ARG A 4 -10.109 -0.381 5.554 1.00 0.00 C ATOM 51 NH1 ARG A 4 -9.622 -1.135 6.501 1.00 0.00 N ATOM 52 NH2 ARG A 4 -11.380 -0.083 5.546 1.00 0.00 N ATOM 0 H ARG A 4 -7.084 1.752 1.487 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.089 3.633 2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.230 2.556 4.835 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.272 3.586 3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.489 1.785 2.994 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.134 0.679 3.090 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.405 0.399 5.499 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.487 1.772 5.612 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.504 -0.170 3.639 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.629 -1.369 6.507 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.234 -1.490 7.235 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.761 0.505 4.805 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.992 -0.439 6.281 1.00 0.00 H new ATOM 66 N PHE A 5 -4.051 1.518 4.138 1.00 0.00 N ATOM 67 CA PHE A 5 -3.021 0.481 4.440 1.00 0.00 C ATOM 68 C PHE A 5 -3.446 -0.896 3.917 1.00 0.00 C ATOM 69 O PHE A 5 -4.570 -1.321 4.095 1.00 0.00 O ATOM 70 CB PHE A 5 -2.927 0.463 5.965 1.00 0.00 C ATOM 71 CG PHE A 5 -1.481 0.374 6.385 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.604 -0.477 5.702 1.00 0.00 C ATOM 73 CD2 PHE A 5 -1.016 1.144 7.456 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.738 -0.556 6.090 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.328 1.062 7.846 1.00 0.00 C ATOM 76 CZ PHE A 5 1.204 0.214 7.160 1.00 0.00 C ATOM 0 H PHE A 5 -4.263 2.146 4.913 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.068 0.707 3.962 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.381 1.364 6.377 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.484 -0.385 6.363 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.963 -1.072 4.876 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.692 1.801 7.982 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.414 -1.212 5.563 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.687 1.653 8.676 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.241 0.154 7.457 1.00 0.00 H new ATOM 86 N TRP A 6 -2.543 -1.599 3.287 1.00 0.00 N ATOM 87 CA TRP A 6 -2.875 -2.957 2.764 1.00 0.00 C ATOM 88 C TRP A 6 -4.098 -2.896 1.860 1.00 0.00 C ATOM 89 O TRP A 6 -5.125 -3.486 2.134 1.00 0.00 O ATOM 90 CB TRP A 6 -3.151 -3.807 4.007 1.00 0.00 C ATOM 91 CG TRP A 6 -2.093 -3.544 5.032 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.284 -2.874 6.191 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.687 -3.930 5.010 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.086 -2.823 6.880 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.072 -3.460 6.192 1.00 0.00 C ATOM 96 CE3 TRP A 6 0.105 -4.633 4.086 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.282 -3.681 6.454 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.469 -4.859 4.345 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.055 -4.383 5.526 1.00 0.00 C ATOM 0 H TRP A 6 -1.587 -1.291 3.111 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.068 -3.375 2.162 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.134 -3.569 4.413 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.163 -4.864 3.743 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.219 -2.448 6.524 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.966 -2.370 7.786 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.336 -5.002 3.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.728 -3.312 7.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.068 -5.403 3.630 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.103 -4.559 5.718 1.00 0.00 H new ATOM 110 N GLY A 7 -3.982 -2.198 0.772 1.00 0.00 N ATOM 111 CA GLY A 7 -5.118 -2.098 -0.178 1.00 0.00 C ATOM 112 C GLY A 7 -4.628 -2.498 -1.568 1.00 0.00 C ATOM 113 O GLY A 7 -3.707 -1.915 -2.102 1.00 0.00 O ATOM 0 H GLY A 7 -3.143 -1.688 0.497 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.933 -2.749 0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.510 -1.081 -0.193 1.00 0.00 H new ATOM 117 N LYS A 8 -5.229 -3.503 -2.145 1.00 0.00 N ATOM 118 CA LYS A 8 -4.803 -3.968 -3.499 1.00 0.00 C ATOM 119 C LYS A 8 -4.426 -2.774 -4.375 1.00 0.00 C ATOM 120 O LYS A 8 -5.199 -1.853 -4.562 1.00 0.00 O ATOM 121 CB LYS A 8 -6.022 -4.689 -4.072 1.00 0.00 C ATOM 122 CG LYS A 8 -7.206 -3.719 -4.138 1.00 0.00 C ATOM 123 CD LYS A 8 -8.472 -4.485 -4.527 1.00 0.00 C ATOM 124 CE LYS A 8 -9.612 -3.493 -4.781 1.00 0.00 C ATOM 125 NZ LYS A 8 -10.717 -3.943 -3.891 1.00 0.00 N ATOM 0 H LYS A 8 -6.002 -4.026 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.928 -4.617 -3.455 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.796 -5.072 -5.067 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.276 -5.547 -3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.345 -3.232 -3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.006 -2.933 -4.866 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.289 -5.081 -5.421 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.749 -5.178 -3.733 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.307 -2.473 -4.548 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.918 -3.503 -5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.536 -3.312 -4.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.990 -4.915 -4.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.398 -3.917 -2.901 1.00 0.00 H new ATOM 139 N CYS A 9 -3.231 -2.774 -4.898 1.00 0.00 N ATOM 140 CA CYS A 9 -2.783 -1.633 -5.744 1.00 0.00 C ATOM 141 C CYS A 9 -1.766 -2.117 -6.784 1.00 0.00 C ATOM 142 O CYS A 9 -0.776 -2.739 -6.458 1.00 0.00 O ATOM 143 CB CYS A 9 -2.143 -0.661 -4.742 1.00 0.00 C ATOM 144 SG CYS A 9 -0.922 0.400 -5.565 1.00 0.00 S ATOM 0 H CYS A 9 -2.544 -3.518 -4.775 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.592 -1.167 -6.307 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.915 -0.045 -4.282 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.663 -1.222 -3.940 1.00 0.00 H new ATOM 149 N SER A 10 -2.003 -1.830 -8.037 1.00 0.00 N ATOM 150 CA SER A 10 -1.048 -2.266 -9.097 1.00 0.00 C ATOM 151 C SER A 10 -1.257 -1.438 -10.368 1.00 0.00 C ATOM 152 O SER A 10 -1.525 -1.965 -11.429 1.00 0.00 O ATOM 153 CB SER A 10 -1.375 -3.737 -9.350 1.00 0.00 C ATOM 154 OG SER A 10 -2.539 -3.827 -10.160 1.00 0.00 O ATOM 0 H SER A 10 -2.816 -1.313 -8.372 1.00 0.00 H new ATOM 0 HA SER A 10 -0.009 -2.130 -8.798 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.536 -4.228 -9.843 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.536 -4.254 -8.404 1.00 0.00 H new ATOM 0 HG SER A 10 -2.358 -3.431 -11.038 1.00 0.00 H new ATOM 160 N GLN A 11 -1.131 -0.142 -10.270 1.00 0.00 N ATOM 161 CA GLN A 11 -1.321 0.721 -11.471 1.00 0.00 C ATOM 162 C GLN A 11 -0.599 2.062 -11.276 1.00 0.00 C ATOM 163 O GLN A 11 0.614 2.128 -11.292 1.00 0.00 O ATOM 164 CB GLN A 11 -2.837 0.915 -11.590 1.00 0.00 C ATOM 165 CG GLN A 11 -3.440 1.156 -10.202 1.00 0.00 C ATOM 166 CD GLN A 11 -4.919 1.522 -10.343 1.00 0.00 C ATOM 167 OE1 GLN A 11 -5.786 0.724 -10.042 1.00 0.00 O ATOM 168 NE2 GLN A 11 -5.246 2.704 -10.789 1.00 0.00 N ATOM 0 H GLN A 11 -0.905 0.357 -9.409 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.907 0.275 -12.376 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.055 1.760 -12.243 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.291 0.035 -12.046 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.333 0.262 -9.587 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.903 1.958 -9.695 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.519 3.373 -11.041 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.229 2.959 -10.885 1.00 0.00 H new ATOM 177 N THR A 12 -1.325 3.136 -11.089 1.00 0.00 N ATOM 178 CA THR A 12 -0.657 4.456 -10.894 1.00 0.00 C ATOM 179 C THR A 12 -1.201 5.148 -9.640 1.00 0.00 C ATOM 180 O THR A 12 -2.307 5.650 -9.628 1.00 0.00 O ATOM 181 CB THR A 12 -1.006 5.263 -12.147 1.00 0.00 C ATOM 182 OG1 THR A 12 -0.310 6.502 -12.118 1.00 0.00 O ATOM 183 CG2 THR A 12 -2.513 5.521 -12.188 1.00 0.00 C ATOM 0 H THR A 12 -2.345 3.155 -11.063 1.00 0.00 H new ATOM 0 HA THR A 12 0.420 4.358 -10.757 1.00 0.00 H new ATOM 0 HB THR A 12 -0.713 4.702 -13.035 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.531 7.020 -12.920 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.760 6.096 -13.081 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.045 4.570 -12.211 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.810 6.082 -11.302 1.00 0.00 H new ATOM 191 N SER A 13 -0.429 5.179 -8.589 1.00 0.00 N ATOM 192 CA SER A 13 -0.900 5.841 -7.337 1.00 0.00 C ATOM 193 C SER A 13 -2.322 5.390 -6.997 1.00 0.00 C ATOM 194 O SER A 13 -3.164 6.186 -6.628 1.00 0.00 O ATOM 195 CB SER A 13 -0.874 7.338 -7.646 1.00 0.00 C ATOM 196 OG SER A 13 -1.591 8.038 -6.639 1.00 0.00 O ATOM 0 H SER A 13 0.507 4.776 -8.542 1.00 0.00 H new ATOM 0 HA SER A 13 -0.275 5.589 -6.480 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.155 7.694 -7.690 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.319 7.527 -8.623 1.00 0.00 H new ATOM 0 HG SER A 13 -2.549 7.856 -6.733 1.00 0.00 H new ATOM 202 N ASP A 14 -2.598 4.121 -7.117 1.00 0.00 N ATOM 203 CA ASP A 14 -3.969 3.627 -6.795 1.00 0.00 C ATOM 204 C ASP A 14 -4.403 4.143 -5.423 1.00 0.00 C ATOM 205 O ASP A 14 -5.347 4.901 -5.304 1.00 0.00 O ATOM 206 CB ASP A 14 -3.847 2.103 -6.784 1.00 0.00 C ATOM 207 CG ASP A 14 -5.195 1.483 -7.163 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.251 0.272 -7.292 1.00 0.00 O ATOM 209 OD2 ASP A 14 -6.144 2.233 -7.319 1.00 0.00 O ATOM 0 H ASP A 14 -1.938 3.406 -7.423 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.714 3.969 -7.513 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.077 1.784 -7.486 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.540 1.759 -5.796 1.00 0.00 H new ATOM 215 N CYS A 15 -3.723 3.743 -4.384 1.00 0.00 N ATOM 216 CA CYS A 15 -4.099 4.211 -3.019 1.00 0.00 C ATOM 217 C CYS A 15 -3.870 5.719 -2.899 1.00 0.00 C ATOM 218 O CYS A 15 -3.589 6.392 -3.870 1.00 0.00 O ATOM 219 CB CYS A 15 -3.172 3.451 -2.070 1.00 0.00 C ATOM 220 SG CYS A 15 -1.466 3.992 -2.327 1.00 0.00 S ATOM 0 H CYS A 15 -2.923 3.112 -4.421 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.150 4.029 -2.794 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.469 3.628 -1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.255 2.378 -2.246 1.00 0.00 H new ATOM 225 N CYS A 16 -3.984 6.253 -1.713 1.00 0.00 N ATOM 226 CA CYS A 16 -3.768 7.721 -1.545 1.00 0.00 C ATOM 227 C CYS A 16 -2.267 8.041 -1.527 1.00 0.00 C ATOM 228 O CYS A 16 -1.453 7.177 -1.272 1.00 0.00 O ATOM 229 CB CYS A 16 -4.406 8.069 -0.204 1.00 0.00 C ATOM 230 SG CYS A 16 -5.900 9.059 -0.476 1.00 0.00 S ATOM 0 H CYS A 16 -4.215 5.743 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.204 8.295 -2.363 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.656 7.157 0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.699 8.623 0.413 1.00 0.00 H new ATOM 235 N PRO A 17 -1.948 9.285 -1.810 1.00 0.00 N ATOM 236 CA PRO A 17 -0.533 9.732 -1.836 1.00 0.00 C ATOM 237 C PRO A 17 0.138 9.523 -0.481 1.00 0.00 C ATOM 238 O PRO A 17 1.339 9.653 -0.347 1.00 0.00 O ATOM 239 CB PRO A 17 -0.659 11.230 -2.142 1.00 0.00 C ATOM 240 CG PRO A 17 -2.151 11.582 -2.289 1.00 0.00 C ATOM 241 CD PRO A 17 -2.981 10.304 -2.114 1.00 0.00 C ATOM 0 HA PRO A 17 0.075 9.183 -2.556 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.209 11.818 -1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.121 11.475 -3.058 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.439 12.324 -1.544 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.340 12.023 -3.268 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.706 10.399 -1.306 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.540 10.057 -3.017 1.00 0.00 H new ATOM 249 N HIS A 18 -0.622 9.222 0.531 1.00 0.00 N ATOM 250 CA HIS A 18 -0.011 9.031 1.871 1.00 0.00 C ATOM 251 C HIS A 18 0.440 7.582 2.048 1.00 0.00 C ATOM 252 O HIS A 18 0.760 7.144 3.136 1.00 0.00 O ATOM 253 CB HIS A 18 -1.124 9.384 2.848 1.00 0.00 C ATOM 254 CG HIS A 18 -0.693 10.573 3.655 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.726 10.588 5.040 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.207 11.801 3.276 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.274 11.792 5.441 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.056 12.569 4.405 1.00 0.00 N ATOM 0 H HIS A 18 -1.634 9.101 0.489 1.00 0.00 H new ATOM 0 HA HIS A 18 0.876 9.646 2.023 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.045 9.607 2.308 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.335 8.539 3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.053 12.121 2.256 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.189 12.093 6.475 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.422 13.521 4.436 1.00 0.00 H new ATOM 267 N LEU A 19 0.477 6.834 0.977 1.00 0.00 N ATOM 268 CA LEU A 19 0.912 5.412 1.071 1.00 0.00 C ATOM 269 C LEU A 19 1.748 5.030 -0.157 1.00 0.00 C ATOM 270 O LEU A 19 1.909 5.807 -1.079 1.00 0.00 O ATOM 271 CB LEU A 19 -0.386 4.602 1.100 1.00 0.00 C ATOM 272 CG LEU A 19 -1.233 5.031 2.297 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.381 5.919 1.818 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.802 3.790 2.987 1.00 0.00 C ATOM 0 H LEU A 19 0.224 7.148 0.040 1.00 0.00 H new ATOM 0 HA LEU A 19 1.531 5.229 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.942 4.755 0.175 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.161 3.538 1.164 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.614 5.588 3.000 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.985 6.225 2.672 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.976 6.803 1.325 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.002 5.364 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.407 4.094 3.841 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.422 3.234 2.283 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.984 3.156 3.329 1.00 0.00 H new ATOM 286 N ALA A 20 2.267 3.833 -0.178 1.00 0.00 N ATOM 287 CA ALA A 20 3.082 3.385 -1.342 1.00 0.00 C ATOM 288 C ALA A 20 2.641 1.981 -1.763 1.00 0.00 C ATOM 289 O ALA A 20 2.205 1.194 -0.952 1.00 0.00 O ATOM 290 CB ALA A 20 4.526 3.367 -0.840 1.00 0.00 C ATOM 0 H ALA A 20 2.161 3.143 0.565 1.00 0.00 H new ATOM 0 HA ALA A 20 2.969 4.037 -2.208 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.187 3.046 -1.645 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.810 4.368 -0.514 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.611 2.675 -0.002 1.00 0.00 H new ATOM 296 N CYS A 21 2.740 1.665 -3.024 1.00 0.00 N ATOM 297 CA CYS A 21 2.315 0.313 -3.486 1.00 0.00 C ATOM 298 C CYS A 21 3.416 -0.711 -3.239 1.00 0.00 C ATOM 299 O CYS A 21 4.368 -0.820 -3.986 1.00 0.00 O ATOM 300 CB CYS A 21 2.048 0.483 -4.982 1.00 0.00 C ATOM 301 SG CYS A 21 0.778 -0.692 -5.509 1.00 0.00 S ATOM 0 H CYS A 21 3.096 2.282 -3.754 1.00 0.00 H new ATOM 0 HA CYS A 21 1.437 -0.052 -2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.723 1.502 -5.190 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.966 0.319 -5.546 1.00 0.00 H new ATOM 306 N LYS A 22 3.283 -1.471 -2.187 1.00 0.00 N ATOM 307 CA LYS A 22 4.305 -2.504 -1.880 1.00 0.00 C ATOM 308 C LYS A 22 3.733 -3.893 -2.157 1.00 0.00 C ATOM 309 O LYS A 22 2.548 -4.129 -2.035 1.00 0.00 O ATOM 310 CB LYS A 22 4.611 -2.337 -0.394 1.00 0.00 C ATOM 311 CG LYS A 22 5.174 -0.936 -0.147 1.00 0.00 C ATOM 312 CD LYS A 22 6.555 -0.821 -0.792 1.00 0.00 C ATOM 313 CE LYS A 22 7.448 0.073 0.071 1.00 0.00 C ATOM 314 NZ LYS A 22 8.809 -0.525 -0.030 1.00 0.00 N ATOM 0 H LYS A 22 2.507 -1.419 -1.527 1.00 0.00 H new ATOM 0 HA LYS A 22 5.202 -2.395 -2.489 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.706 -2.486 0.194 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.329 -3.092 -0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.503 -0.184 -0.563 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.244 -0.744 0.924 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.003 -1.809 -0.896 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.466 -0.404 -1.795 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.442 1.102 -0.289 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.103 0.095 1.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.477 0.035 0.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.786 -1.502 0.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.115 -0.526 -1.024 1.00 0.00 H new ATOM 328 N SER A 23 4.573 -4.806 -2.535 1.00 0.00 N ATOM 329 CA SER A 23 4.098 -6.188 -2.832 1.00 0.00 C ATOM 330 C SER A 23 5.134 -7.223 -2.386 1.00 0.00 C ATOM 331 O SER A 23 6.129 -7.445 -3.047 1.00 0.00 O ATOM 332 CB SER A 23 3.929 -6.229 -4.349 1.00 0.00 C ATOM 333 OG SER A 23 4.935 -5.427 -4.956 1.00 0.00 O ATOM 0 H SER A 23 5.575 -4.659 -2.653 1.00 0.00 H new ATOM 0 HA SER A 23 3.173 -6.422 -2.306 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.001 -7.256 -4.707 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.940 -5.864 -4.626 1.00 0.00 H new ATOM 0 HG SER A 23 5.817 -5.710 -4.635 1.00 0.00 H new ATOM 339 N LYS A 24 4.900 -7.862 -1.275 1.00 0.00 N ATOM 340 CA LYS A 24 5.858 -8.892 -0.778 1.00 0.00 C ATOM 341 C LYS A 24 5.122 -9.877 0.135 1.00 0.00 C ATOM 342 O LYS A 24 5.713 -10.551 0.956 1.00 0.00 O ATOM 343 CB LYS A 24 6.914 -8.108 -0.003 1.00 0.00 C ATOM 344 CG LYS A 24 7.637 -7.157 -0.960 1.00 0.00 C ATOM 345 CD LYS A 24 8.944 -6.686 -0.319 1.00 0.00 C ATOM 346 CE LYS A 24 8.724 -5.328 0.351 1.00 0.00 C ATOM 347 NZ LYS A 24 9.501 -5.397 1.617 1.00 0.00 N ATOM 0 H LYS A 24 4.081 -7.715 -0.685 1.00 0.00 H new ATOM 0 HA LYS A 24 6.307 -9.476 -1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.446 -7.545 0.804 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.627 -8.792 0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.843 -7.661 -1.904 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.002 -6.301 -1.188 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.284 -7.415 0.416 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.725 -6.608 -1.075 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.073 -4.513 -0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.666 -5.150 0.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.401 -4.501 2.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.142 -6.178 2.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.505 -5.561 1.400 1.00 0.00 H new ATOM 361 N TRP A 25 3.829 -9.956 -0.014 1.00 0.00 N ATOM 362 CA TRP A 25 3.009 -10.879 0.819 1.00 0.00 C ATOM 363 C TRP A 25 1.525 -10.520 0.654 1.00 0.00 C ATOM 364 O TRP A 25 0.736 -11.368 0.283 1.00 0.00 O ATOM 365 CB TRP A 25 3.501 -10.694 2.261 1.00 0.00 C ATOM 366 CG TRP A 25 2.421 -11.079 3.222 1.00 0.00 C ATOM 367 CD1 TRP A 25 2.015 -10.334 4.278 1.00 0.00 C ATOM 368 CD2 TRP A 25 1.603 -12.284 3.236 1.00 0.00 C ATOM 369 NE1 TRP A 25 1.002 -11.007 4.938 1.00 0.00 N ATOM 370 CE2 TRP A 25 0.714 -12.215 4.333 1.00 0.00 C ATOM 371 CE3 TRP A 25 1.550 -13.421 2.409 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -0.199 -13.236 4.600 1.00 0.00 C ATOM 373 CZ3 TRP A 25 0.634 -14.452 2.676 1.00 0.00 C ATOM 374 CH2 TRP A 25 -0.239 -14.360 3.770 1.00 0.00 C ATOM 0 H TRP A 25 3.297 -9.409 -0.691 1.00 0.00 H new ATOM 0 HA TRP A 25 3.111 -11.924 0.526 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.387 -11.305 2.433 1.00 0.00 H new ATOM 0 HB3 TRP A 25 3.792 -9.656 2.425 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.417 -9.372 4.559 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.527 -10.655 5.769 1.00 0.00 H new ATOM 0 HE3 TRP A 25 2.218 -13.502 1.564 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.870 -13.158 5.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.602 -15.321 2.035 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -0.941 -15.156 3.971 1.00 0.00 H new ATOM 385 N PRO A 26 1.184 -9.269 0.882 1.00 0.00 N ATOM 386 CA PRO A 26 -0.217 -8.832 0.690 1.00 0.00 C ATOM 387 C PRO A 26 -0.615 -9.060 -0.770 1.00 0.00 C ATOM 388 O PRO A 26 -1.774 -8.999 -1.128 1.00 0.00 O ATOM 389 CB PRO A 26 -0.157 -7.338 1.005 1.00 0.00 C ATOM 390 CG PRO A 26 1.294 -6.967 1.363 1.00 0.00 C ATOM 391 CD PRO A 26 2.149 -8.241 1.346 1.00 0.00 C ATOM 0 HA PRO A 26 -0.941 -9.364 1.307 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.495 -6.757 0.147 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.824 -7.099 1.834 1.00 0.00 H new ATOM 0 HG2 PRO A 26 1.685 -6.241 0.650 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.332 -6.500 2.347 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.000 -8.150 0.671 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.548 -8.475 2.333 1.00 0.00 H new ATOM 399 N ARG A 27 0.360 -9.318 -1.611 1.00 0.00 N ATOM 400 CA ARG A 27 0.102 -9.563 -3.056 1.00 0.00 C ATOM 401 C ARG A 27 -0.437 -8.305 -3.748 1.00 0.00 C ATOM 402 O ARG A 27 -1.607 -8.195 -4.052 1.00 0.00 O ATOM 403 CB ARG A 27 -0.907 -10.713 -3.106 1.00 0.00 C ATOM 404 CG ARG A 27 -0.184 -12.034 -2.834 1.00 0.00 C ATOM 405 CD ARG A 27 -1.114 -12.972 -2.060 1.00 0.00 C ATOM 406 NE ARG A 27 -1.985 -13.590 -3.097 1.00 0.00 N ATOM 407 CZ ARG A 27 -1.911 -14.871 -3.332 1.00 0.00 C ATOM 408 NH1 ARG A 27 -1.811 -15.713 -2.341 1.00 0.00 N ATOM 409 NH2 ARG A 27 -1.937 -15.310 -4.562 1.00 0.00 N ATOM 0 H ARG A 27 1.343 -9.369 -1.344 1.00 0.00 H new ATOM 0 HA ARG A 27 1.018 -9.819 -3.589 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.692 -10.556 -2.366 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.391 -10.745 -4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.117 -12.497 -3.774 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.726 -11.852 -2.262 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.548 -13.729 -1.517 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.703 -12.425 -1.324 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.640 -13.012 -3.624 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.791 -15.370 -1.381 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.753 -16.714 -2.526 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.015 -14.651 -5.337 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.879 -16.311 -4.747 1.00 0.00 H new ATOM 423 N ASN A 28 0.438 -7.369 -4.018 1.00 0.00 N ATOM 424 CA ASN A 28 0.041 -6.114 -4.724 1.00 0.00 C ATOM 425 C ASN A 28 -0.945 -5.261 -3.909 1.00 0.00 C ATOM 426 O ASN A 28 -2.142 -5.435 -3.989 1.00 0.00 O ATOM 427 CB ASN A 28 -0.610 -6.579 -6.029 1.00 0.00 C ATOM 428 CG ASN A 28 0.333 -7.541 -6.754 1.00 0.00 C ATOM 429 OD1 ASN A 28 1.620 -7.318 -6.734 1.00 0.00 O flip ATOM 430 ND2 ASN A 28 -0.105 -8.507 -7.347 1.00 0.00 N flip ATOM 0 H ASN A 28 1.427 -7.423 -3.774 1.00 0.00 H new ATOM 0 HA ASN A 28 0.909 -5.475 -4.887 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.559 -7.072 -5.819 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.830 -5.721 -6.664 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.110 -8.683 -7.364 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.532 -9.142 -7.828 1.00 0.00 H new ATOM 437 N ILE A 29 -0.439 -4.309 -3.167 1.00 0.00 N ATOM 438 CA ILE A 29 -1.325 -3.391 -2.386 1.00 0.00 C ATOM 439 C ILE A 29 -0.583 -2.098 -2.082 1.00 0.00 C ATOM 440 O ILE A 29 0.498 -1.854 -2.580 1.00 0.00 O ATOM 441 CB ILE A 29 -1.687 -4.090 -1.079 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.463 -4.138 -0.159 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.168 -5.514 -1.366 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.398 -2.871 0.696 1.00 0.00 C ATOM 0 H ILE A 29 0.560 -4.126 -3.068 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.224 -3.154 -2.956 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.485 -3.533 -0.588 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.515 -5.017 0.483 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.445 -4.232 -0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.425 -6.007 -0.428 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.047 -5.478 -2.010 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.376 -6.072 -1.864 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.476 -2.915 1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.324 -1.998 0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.299 -2.796 1.304 1.00 0.00 H new ATOM 456 N CYS A 30 -1.154 -1.268 -1.265 1.00 0.00 N ATOM 457 CA CYS A 30 -0.492 0.014 -0.921 1.00 0.00 C ATOM 458 C CYS A 30 -0.391 0.167 0.600 1.00 0.00 C ATOM 459 O CYS A 30 -1.378 0.371 1.278 1.00 0.00 O ATOM 460 CB CYS A 30 -1.410 1.072 -1.515 1.00 0.00 C ATOM 461 SG CYS A 30 -0.418 2.272 -2.442 1.00 0.00 S ATOM 0 H CYS A 30 -2.057 -1.423 -0.817 1.00 0.00 H new ATOM 0 HA CYS A 30 0.526 0.085 -1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.145 0.606 -2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.964 1.575 -0.723 1.00 0.00 H new ATOM 466 N VAL A 31 0.794 0.066 1.137 1.00 0.00 N ATOM 467 CA VAL A 31 0.953 0.207 2.616 1.00 0.00 C ATOM 468 C VAL A 31 1.336 1.639 2.979 1.00 0.00 C ATOM 469 O VAL A 31 2.223 2.224 2.393 1.00 0.00 O ATOM 470 CB VAL A 31 2.083 -0.743 3.006 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.657 -2.188 2.754 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.325 -0.420 2.175 1.00 0.00 C ATOM 0 H VAL A 31 1.656 -0.107 0.620 1.00 0.00 H new ATOM 0 HA VAL A 31 0.024 -0.026 3.137 1.00 0.00 H new ATOM 0 HB VAL A 31 2.310 -0.619 4.065 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.468 -2.860 3.034 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.774 -2.416 3.350 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.425 -2.320 1.697 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.134 -1.097 2.451 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.096 -0.541 1.116 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.632 0.609 2.364 1.00 0.00 H new ATOM 482 N TRP A 32 0.682 2.197 3.955 1.00 0.00 N ATOM 483 CA TRP A 32 1.009 3.584 4.385 1.00 0.00 C ATOM 484 C TRP A 32 2.534 3.771 4.407 1.00 0.00 C ATOM 485 O TRP A 32 3.272 2.870 4.751 1.00 0.00 O ATOM 486 CB TRP A 32 0.392 3.680 5.788 1.00 0.00 C ATOM 487 CG TRP A 32 1.276 4.458 6.713 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.042 3.917 7.685 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.492 5.897 6.775 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.717 4.928 8.339 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.412 6.167 7.815 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.986 6.983 6.038 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.817 7.470 8.113 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.392 8.296 6.334 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.305 8.538 7.370 1.00 0.00 C ATOM 0 H TRP A 32 -0.071 1.750 4.478 1.00 0.00 H new ATOM 0 HA TRP A 32 0.624 4.359 3.722 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.586 4.158 5.727 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.233 2.679 6.188 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.115 2.864 7.914 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.362 4.777 9.115 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.281 6.807 5.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.521 7.651 8.912 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.999 9.122 5.760 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.613 9.549 7.594 1.00 0.00 H new ATOM 506 N ASP A 33 3.007 4.931 4.039 1.00 0.00 N ATOM 507 CA ASP A 33 4.481 5.165 4.038 1.00 0.00 C ATOM 508 C ASP A 33 4.932 5.736 5.386 1.00 0.00 C ATOM 509 O ASP A 33 4.503 6.795 5.799 1.00 0.00 O ATOM 510 CB ASP A 33 4.719 6.180 2.920 1.00 0.00 C ATOM 511 CG ASP A 33 4.970 5.443 1.604 1.00 0.00 C ATOM 512 OD1 ASP A 33 5.625 4.414 1.640 1.00 0.00 O ATOM 513 OD2 ASP A 33 4.503 5.919 0.582 1.00 0.00 O ATOM 0 H ASP A 33 2.440 5.724 3.740 1.00 0.00 H new ATOM 0 HA ASP A 33 5.043 4.244 3.882 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.855 6.837 2.822 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.573 6.811 3.164 1.00 0.00 H new ATOM 519 N GLY A 34 5.799 5.042 6.072 1.00 0.00 N ATOM 520 CA GLY A 34 6.280 5.544 7.389 1.00 0.00 C ATOM 521 C GLY A 34 7.077 6.834 7.186 1.00 0.00 C ATOM 522 O GLY A 34 7.011 7.748 7.983 1.00 0.00 O ATOM 0 H GLY A 34 6.194 4.149 5.777 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.434 5.728 8.051 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.904 4.791 7.871 1.00 0.00 H new ATOM 526 N SER A 35 7.828 6.916 6.122 1.00 0.00 N ATOM 527 CA SER A 35 8.628 8.148 5.868 1.00 0.00 C ATOM 528 C SER A 35 7.810 9.150 5.048 1.00 0.00 C ATOM 529 O SER A 35 8.129 9.444 3.912 1.00 0.00 O ATOM 530 CB SER A 35 9.845 7.675 5.075 1.00 0.00 C ATOM 531 OG SER A 35 9.408 6.900 3.964 1.00 0.00 O ATOM 0 H SER A 35 7.922 6.184 5.418 1.00 0.00 H new ATOM 0 HA SER A 35 8.914 8.651 6.792 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.425 8.531 4.731 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.501 7.082 5.712 1.00 0.00 H new ATOM 0 HG SER A 35 8.854 7.455 3.376 1.00 0.00 H new ATOM 537 N VAL A 36 6.757 9.673 5.612 1.00 0.00 N ATOM 538 CA VAL A 36 5.916 10.653 4.864 1.00 0.00 C ATOM 539 C VAL A 36 5.433 10.038 3.548 1.00 0.00 C ATOM 540 O VAL A 36 5.736 10.599 2.509 1.00 0.00 O ATOM 541 CB VAL A 36 6.836 11.843 4.593 1.00 0.00 C ATOM 542 CG1 VAL A 36 6.116 12.854 3.700 1.00 0.00 C ATOM 543 CG2 VAL A 36 7.207 12.509 5.921 1.00 0.00 C ATOM 544 OXT VAL A 36 4.767 9.015 3.603 1.00 0.00 O ATOM 0 H VAL A 36 6.441 9.465 6.559 1.00 0.00 H new ATOM 0 HA VAL A 36 5.028 10.945 5.424 1.00 0.00 H new ATOM 0 HB VAL A 36 7.740 11.497 4.092 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.773 13.702 3.507 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.849 12.380 2.755 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.212 13.202 4.200 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.863 13.358 5.731 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.302 12.854 6.420 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.720 11.789 6.558 1.00 0.00 H new TER 554 VAL A 36