USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 196 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 3 GLN : amide:sc= -2.7! C(o=-2.7!,f=-7.4!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 158:sc= -0.17 (180deg=-0.734) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0208 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= -0.0503 (180deg=-0.39) USER MOD Single : A 19 MET CE :methyl -166:sc= 0 (180deg=-0.224) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.948 4.093 0.920 1.00 0.00 N ATOM 23 CA CYS A 2 -7.805 3.434 0.400 1.00 0.00 C ATOM 24 C CYS A 2 -6.578 3.914 1.168 1.00 0.00 C ATOM 25 O CYS A 2 -6.667 4.845 1.958 1.00 0.00 O ATOM 26 CB CYS A 2 -7.648 3.651 -1.111 1.00 0.00 C ATOM 27 SG CYS A 2 -6.313 2.625 -1.835 1.00 0.00 S ATOM 0 HA CYS A 2 -7.923 2.359 0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.590 3.418 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.438 4.703 -1.303 1.00 0.00 H new ATOM 32 N GLN A 3 -5.451 3.321 0.904 1.00 0.00 N ATOM 33 CA GLN A 3 -4.254 3.567 1.652 1.00 0.00 C ATOM 34 C GLN A 3 -3.509 4.757 1.096 1.00 0.00 C ATOM 35 O GLN A 3 -3.001 4.719 -0.038 1.00 0.00 O ATOM 36 CB GLN A 3 -3.342 2.333 1.602 1.00 0.00 C ATOM 37 CG GLN A 3 -3.770 1.115 2.441 1.00 0.00 C ATOM 38 CD GLN A 3 -5.162 0.604 2.158 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.366 -0.212 1.286 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.120 1.061 2.925 1.00 0.00 N ATOM 0 H GLN A 3 -5.336 2.642 0.151 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.536 3.777 2.684 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.257 2.016 0.563 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.346 2.634 1.925 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.060 0.306 2.269 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.703 1.378 3.497 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.910 1.748 3.649 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.076 0.730 2.798 1.00 0.00 H new ATOM 49 N LYS A 4 -3.498 5.822 1.859 1.00 0.00 N ATOM 50 CA LYS A 4 -2.762 7.006 1.508 1.00 0.00 C ATOM 51 C LYS A 4 -1.485 7.019 2.284 1.00 0.00 C ATOM 52 O LYS A 4 -1.498 7.265 3.485 1.00 0.00 O ATOM 53 CB LYS A 4 -3.540 8.241 1.869 1.00 0.00 C ATOM 54 CG LYS A 4 -4.870 8.381 1.189 1.00 0.00 C ATOM 55 CD LYS A 4 -5.449 9.735 1.498 1.00 0.00 C ATOM 56 CE LYS A 4 -5.788 9.879 2.976 1.00 0.00 C ATOM 57 NZ LYS A 4 -6.293 11.223 3.297 1.00 0.00 N ATOM 0 H LYS A 4 -4.002 5.890 2.743 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.575 6.999 0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.699 8.248 2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.934 9.115 1.630 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.755 8.260 0.112 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.548 7.597 1.527 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.737 10.509 1.211 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.348 9.891 0.902 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.536 9.135 3.250 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.900 9.673 3.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.512 11.278 4.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.570 11.932 3.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.155 11.410 2.747 1.00 0.00 H new ATOM 71 N TRP A 5 -0.394 6.860 1.589 1.00 0.00 N ATOM 72 CA TRP A 5 0.929 6.689 2.207 1.00 0.00 C ATOM 73 C TRP A 5 0.817 5.571 3.263 1.00 0.00 C ATOM 74 O TRP A 5 0.165 4.548 3.004 1.00 0.00 O ATOM 75 CB TRP A 5 1.426 8.006 2.838 1.00 0.00 C ATOM 76 CG TRP A 5 2.940 8.166 2.846 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.917 7.213 3.119 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.646 9.378 2.581 1.00 0.00 C ATOM 79 NE1 TRP A 5 5.155 7.780 3.007 1.00 0.00 N ATOM 80 CE2 TRP A 5 5.020 9.101 2.686 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.244 10.675 2.255 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.989 10.073 2.477 1.00 0.00 C ATOM 83 CZ3 TRP A 5 4.208 11.637 2.052 1.00 0.00 C ATOM 84 CH2 TRP A 5 5.564 11.332 2.161 1.00 0.00 C ATOM 0 H TRP A 5 -0.377 6.843 0.569 1.00 0.00 H new ATOM 0 HA TRP A 5 1.661 6.413 1.448 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.987 8.843 2.295 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.061 8.064 3.863 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.726 6.183 3.380 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.041 7.293 3.142 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.196 10.919 2.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.041 9.842 2.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.909 12.645 1.804 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.295 12.109 1.992 1.00 0.00 H new ATOM 95 N MET A 6 1.422 5.774 4.434 1.00 0.00 N ATOM 96 CA MET A 6 1.428 4.770 5.484 1.00 0.00 C ATOM 97 C MET A 6 0.059 4.507 6.091 1.00 0.00 C ATOM 98 O MET A 6 -0.445 5.260 6.938 1.00 0.00 O ATOM 99 CB MET A 6 2.518 5.052 6.539 1.00 0.00 C ATOM 100 CG MET A 6 2.456 6.427 7.188 1.00 0.00 C ATOM 101 SD MET A 6 3.855 6.751 8.286 1.00 0.00 S ATOM 102 CE MET A 6 5.235 6.697 7.135 1.00 0.00 C ATOM 0 H MET A 6 1.916 6.633 4.674 1.00 0.00 H new ATOM 0 HA MET A 6 1.694 3.830 5.001 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.447 4.296 7.321 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.494 4.934 6.069 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.427 7.190 6.410 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.529 6.514 7.754 1.00 0.00 H new ATOM 0 HE1 MET A 6 6.080 7.244 7.554 1.00 0.00 H new ATOM 0 HE2 MET A 6 5.524 5.660 6.962 1.00 0.00 H new ATOM 0 HE3 MET A 6 4.939 7.154 6.191 1.00 0.00 H new ATOM 112 N TRP A 7 -0.496 3.398 5.659 1.00 0.00 N ATOM 113 CA TRP A 7 -1.795 2.855 6.091 1.00 0.00 C ATOM 114 C TRP A 7 -1.678 1.355 6.048 1.00 0.00 C ATOM 115 O TRP A 7 -0.738 0.840 5.438 1.00 0.00 O ATOM 116 CB TRP A 7 -2.948 3.245 5.139 1.00 0.00 C ATOM 117 CG TRP A 7 -3.592 4.597 5.307 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.996 5.791 5.493 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.996 4.870 5.235 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.933 6.790 5.549 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.164 6.251 5.397 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.124 4.075 5.055 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.408 6.858 5.381 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.367 4.678 5.039 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.496 6.059 5.201 1.00 0.00 C ATOM 0 H TRP A 7 -0.043 2.809 4.961 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.020 3.251 7.081 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.571 3.182 4.118 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.729 2.491 5.238 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.930 5.940 5.585 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.734 7.781 5.684 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.029 3.006 4.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.512 7.926 5.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.251 4.073 4.899 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.480 6.503 5.183 1.00 0.00 H new ATOM 136 N THR A 8 -2.590 0.657 6.661 1.00 0.00 N ATOM 137 CA THR A 8 -2.561 -0.768 6.633 1.00 0.00 C ATOM 138 C THR A 8 -3.338 -1.313 5.437 1.00 0.00 C ATOM 139 O THR A 8 -4.406 -0.796 5.090 1.00 0.00 O ATOM 140 CB THR A 8 -3.081 -1.351 7.955 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.289 -0.663 8.361 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.022 -1.229 9.040 1.00 0.00 C ATOM 0 H THR A 8 -3.365 1.059 7.188 1.00 0.00 H new ATOM 0 HA THR A 8 -1.524 -1.082 6.517 1.00 0.00 H new ATOM 0 HB THR A 8 -3.308 -2.407 7.805 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.614 -1.043 9.204 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.405 -1.646 9.971 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.128 -1.775 8.739 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.773 -0.178 9.189 1.00 0.00 H new ATOM 150 N CYS A 9 -2.793 -2.311 4.802 1.00 0.00 N ATOM 151 CA CYS A 9 -3.406 -2.923 3.647 1.00 0.00 C ATOM 152 C CYS A 9 -3.903 -4.313 3.986 1.00 0.00 C ATOM 153 O CYS A 9 -3.617 -4.849 5.074 1.00 0.00 O ATOM 154 CB CYS A 9 -2.399 -2.991 2.495 1.00 0.00 C ATOM 155 SG CYS A 9 -0.779 -3.729 2.951 1.00 0.00 S ATOM 0 H CYS A 9 -1.903 -2.730 5.070 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.257 -2.315 3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.834 -3.572 1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.232 -1.984 2.114 1.00 0.00 H new ATOM 160 N ASP A 10 -4.619 -4.893 3.078 1.00 0.00 N ATOM 161 CA ASP A 10 -5.160 -6.217 3.228 1.00 0.00 C ATOM 162 C ASP A 10 -4.730 -6.983 1.981 1.00 0.00 C ATOM 163 O ASP A 10 -3.895 -6.489 1.218 1.00 0.00 O ATOM 164 CB ASP A 10 -6.705 -6.119 3.312 1.00 0.00 C ATOM 165 CG ASP A 10 -7.405 -7.406 3.707 1.00 0.00 C ATOM 166 OD1 ASP A 10 -7.588 -7.653 4.920 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.801 -8.187 2.800 1.00 0.00 O ATOM 0 H ASP A 10 -4.853 -4.454 2.188 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.808 -6.718 4.130 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.967 -5.344 4.032 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.088 -5.797 2.344 1.00 0.00 H new ATOM 172 N SER A 11 -5.252 -8.146 1.770 1.00 0.00 N ATOM 173 CA SER A 11 -4.975 -8.873 0.568 1.00 0.00 C ATOM 174 C SER A 11 -5.918 -8.370 -0.523 1.00 0.00 C ATOM 175 O SER A 11 -5.573 -8.332 -1.705 1.00 0.00 O ATOM 176 CB SER A 11 -5.176 -10.354 0.818 1.00 0.00 C ATOM 177 OG SER A 11 -4.323 -10.799 1.866 1.00 0.00 O ATOM 0 H SER A 11 -5.879 -8.620 2.420 1.00 0.00 H new ATOM 0 HA SER A 11 -3.943 -8.720 0.251 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.216 -10.547 1.080 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.967 -10.915 -0.093 1.00 0.00 H new ATOM 0 HG SER A 11 -4.464 -11.757 2.018 1.00 0.00 H new ATOM 183 N GLU A 12 -7.102 -7.956 -0.099 1.00 0.00 N ATOM 184 CA GLU A 12 -8.087 -7.420 -1.005 1.00 0.00 C ATOM 185 C GLU A 12 -7.872 -5.937 -1.185 1.00 0.00 C ATOM 186 O GLU A 12 -7.767 -5.438 -2.309 1.00 0.00 O ATOM 187 CB GLU A 12 -9.480 -7.663 -0.477 1.00 0.00 C ATOM 188 CG GLU A 12 -9.850 -9.116 -0.351 1.00 0.00 C ATOM 189 CD GLU A 12 -11.259 -9.277 0.098 1.00 0.00 C ATOM 190 OE1 GLU A 12 -12.171 -9.085 -0.717 1.00 0.00 O ATOM 191 OE2 GLU A 12 -11.494 -9.594 1.283 1.00 0.00 O ATOM 0 H GLU A 12 -7.399 -7.984 0.876 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.978 -7.923 -1.966 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.573 -7.190 0.501 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.196 -7.174 -1.137 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.713 -9.613 -1.311 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.182 -9.604 0.359 1.00 0.00 H new ATOM 198 N ARG A 13 -7.820 -5.235 -0.078 1.00 0.00 N ATOM 199 CA ARG A 13 -7.599 -3.817 -0.091 1.00 0.00 C ATOM 200 C ARG A 13 -6.123 -3.568 -0.309 1.00 0.00 C ATOM 201 O ARG A 13 -5.293 -3.839 0.564 1.00 0.00 O ATOM 202 CB ARG A 13 -8.057 -3.192 1.217 1.00 0.00 C ATOM 203 CG ARG A 13 -8.109 -1.672 1.209 1.00 0.00 C ATOM 204 CD ARG A 13 -9.154 -1.134 0.235 1.00 0.00 C ATOM 205 NE ARG A 13 -10.478 -1.738 0.447 1.00 0.00 N ATOM 206 CZ ARG A 13 -11.651 -1.226 0.051 1.00 0.00 C ATOM 207 NH1 ARG A 13 -11.732 0.025 -0.395 1.00 0.00 N ATOM 208 NH2 ARG A 13 -12.747 -1.961 0.163 1.00 0.00 N ATOM 0 H ARG A 13 -7.930 -5.635 0.854 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.176 -3.360 -0.895 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.048 -3.575 1.460 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.386 -3.515 2.013 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.333 -1.313 2.214 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.129 -1.278 0.941 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.229 -0.052 0.347 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.828 -1.327 -0.787 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.506 -2.630 0.942 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.895 0.606 -0.438 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.631 0.403 -0.694 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.691 -2.904 0.547 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.647 -1.584 -0.135 1.00 0.00 H new ATOM 222 N LYS A 14 -5.812 -3.094 -1.468 1.00 0.00 N ATOM 223 CA LYS A 14 -4.445 -2.893 -1.869 1.00 0.00 C ATOM 224 C LYS A 14 -4.092 -1.440 -1.736 1.00 0.00 C ATOM 225 O LYS A 14 -4.980 -0.583 -1.677 1.00 0.00 O ATOM 226 CB LYS A 14 -4.235 -3.344 -3.313 1.00 0.00 C ATOM 227 CG LYS A 14 -4.695 -4.768 -3.598 1.00 0.00 C ATOM 228 CD LYS A 14 -4.315 -5.214 -5.000 1.00 0.00 C ATOM 229 CE LYS A 14 -2.808 -5.367 -5.159 1.00 0.00 C ATOM 230 NZ LYS A 14 -2.253 -6.372 -4.228 1.00 0.00 N ATOM 0 H LYS A 14 -6.498 -2.831 -2.175 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.800 -3.488 -1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.769 -2.663 -3.975 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.176 -3.261 -3.557 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.252 -5.446 -2.868 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.776 -4.832 -3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.802 -6.163 -5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.685 -4.488 -5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.579 -5.657 -6.184 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.325 -4.405 -4.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.306 -6.657 -4.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.186 -5.962 -3.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.876 -7.205 -4.204 1.00 0.00 H new ATOM 244 N CYS A 15 -2.832 -1.153 -1.727 1.00 0.00 N ATOM 245 CA CYS A 15 -2.372 0.192 -1.561 1.00 0.00 C ATOM 246 C CYS A 15 -2.461 0.921 -2.895 1.00 0.00 C ATOM 247 O CYS A 15 -1.806 0.523 -3.874 1.00 0.00 O ATOM 248 CB CYS A 15 -0.938 0.177 -1.088 1.00 0.00 C ATOM 249 SG CYS A 15 -0.558 -1.138 0.123 1.00 0.00 S ATOM 0 H CYS A 15 -2.089 -1.843 -1.834 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.991 0.704 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.284 0.059 -1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.705 1.144 -0.642 1.00 0.00 H new ATOM 254 N CYS A 16 -3.264 1.967 -2.941 1.00 0.00 N ATOM 255 CA CYS A 16 -3.475 2.734 -4.171 1.00 0.00 C ATOM 256 C CYS A 16 -2.188 3.373 -4.657 1.00 0.00 C ATOM 257 O CYS A 16 -1.262 3.589 -3.869 1.00 0.00 O ATOM 258 CB CYS A 16 -4.571 3.799 -4.004 1.00 0.00 C ATOM 259 SG CYS A 16 -6.256 3.133 -3.774 1.00 0.00 S ATOM 0 H CYS A 16 -3.788 2.313 -2.138 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.811 2.024 -4.926 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.323 4.425 -3.147 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.567 4.445 -4.882 1.00 0.00 H new ATOM 264 N GLU A 17 -2.135 3.619 -5.969 1.00 0.00 N ATOM 265 CA GLU A 17 -1.001 4.222 -6.672 1.00 0.00 C ATOM 266 C GLU A 17 0.136 3.193 -6.816 1.00 0.00 C ATOM 267 O GLU A 17 1.239 3.504 -7.270 1.00 0.00 O ATOM 268 CB GLU A 17 -0.552 5.530 -5.981 1.00 0.00 C ATOM 269 CG GLU A 17 0.420 6.387 -6.764 1.00 0.00 C ATOM 270 CD GLU A 17 0.750 7.661 -6.046 1.00 0.00 C ATOM 271 OE1 GLU A 17 -0.135 8.534 -5.926 1.00 0.00 O ATOM 272 OE2 GLU A 17 1.889 7.828 -5.589 1.00 0.00 O ATOM 0 H GLU A 17 -2.910 3.395 -6.593 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.308 4.504 -7.679 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.438 6.126 -5.762 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.095 5.275 -5.025 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.336 5.824 -6.944 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.007 6.621 -7.739 1.00 0.00 H new ATOM 279 N GLY A 18 -0.175 1.956 -6.484 1.00 0.00 N ATOM 280 CA GLY A 18 0.775 0.886 -6.588 1.00 0.00 C ATOM 281 C GLY A 18 1.841 0.971 -5.538 1.00 0.00 C ATOM 282 O GLY A 18 3.037 0.937 -5.849 1.00 0.00 O ATOM 0 H GLY A 18 -1.091 1.673 -6.137 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.256 -0.068 -6.500 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.237 0.907 -7.575 1.00 0.00 H new ATOM 286 N MET A 19 1.422 1.076 -4.306 1.00 0.00 N ATOM 287 CA MET A 19 2.352 1.167 -3.204 1.00 0.00 C ATOM 288 C MET A 19 2.566 -0.216 -2.632 1.00 0.00 C ATOM 289 O MET A 19 1.681 -1.080 -2.739 1.00 0.00 O ATOM 290 CB MET A 19 1.838 2.127 -2.123 1.00 0.00 C ATOM 291 CG MET A 19 1.654 3.560 -2.595 1.00 0.00 C ATOM 292 SD MET A 19 1.058 4.659 -1.288 1.00 0.00 S ATOM 293 CE MET A 19 0.917 6.194 -2.200 1.00 0.00 C ATOM 0 H MET A 19 0.439 1.101 -4.035 1.00 0.00 H new ATOM 0 HA MET A 19 3.300 1.566 -3.566 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.885 1.755 -1.747 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.536 2.119 -1.285 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.603 3.937 -2.975 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.949 3.576 -3.426 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.803 7.023 -1.502 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.815 6.345 -2.799 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.047 6.150 -2.855 1.00 0.00 H new ATOM 303 N VAL A 20 3.713 -0.432 -2.030 1.00 0.00 N ATOM 304 CA VAL A 20 4.071 -1.740 -1.539 1.00 0.00 C ATOM 305 C VAL A 20 3.354 -2.058 -0.233 1.00 0.00 C ATOM 306 O VAL A 20 3.523 -1.364 0.784 1.00 0.00 O ATOM 307 CB VAL A 20 5.603 -1.881 -1.364 1.00 0.00 C ATOM 308 CG1 VAL A 20 5.969 -3.265 -0.863 1.00 0.00 C ATOM 309 CG2 VAL A 20 6.312 -1.593 -2.674 1.00 0.00 C ATOM 0 H VAL A 20 4.417 0.288 -1.869 1.00 0.00 H new ATOM 0 HA VAL A 20 3.749 -2.463 -2.289 1.00 0.00 H new ATOM 0 HB VAL A 20 5.926 -1.153 -0.620 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.051 -3.336 -0.749 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.490 -3.442 0.100 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.630 -4.013 -1.580 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.388 -1.696 -2.536 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.975 -2.299 -3.433 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.083 -0.577 -2.996 1.00 0.00 H new ATOM 319 N CYS A 21 2.558 -3.101 -0.289 1.00 0.00 N ATOM 320 CA CYS A 21 1.768 -3.589 0.833 1.00 0.00 C ATOM 321 C CYS A 21 2.641 -4.420 1.752 1.00 0.00 C ATOM 322 O CYS A 21 3.087 -5.520 1.397 1.00 0.00 O ATOM 323 CB CYS A 21 0.643 -4.452 0.308 1.00 0.00 C ATOM 324 SG CYS A 21 -0.484 -5.181 1.565 1.00 0.00 S ATOM 0 H CYS A 21 2.434 -3.653 -1.138 1.00 0.00 H new ATOM 0 HA CYS A 21 1.363 -2.741 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.046 -3.853 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.079 -5.265 -0.273 1.00 0.00 H new ATOM 329 N ARG A 22 2.895 -3.898 2.894 1.00 0.00 N ATOM 330 CA ARG A 22 3.717 -4.503 3.898 1.00 0.00 C ATOM 331 C ARG A 22 3.095 -4.154 5.226 1.00 0.00 C ATOM 332 O ARG A 22 1.865 -4.106 5.307 1.00 0.00 O ATOM 333 CB ARG A 22 5.105 -3.910 3.761 1.00 0.00 C ATOM 334 CG ARG A 22 5.937 -4.472 2.632 1.00 0.00 C ATOM 335 CD ARG A 22 6.241 -5.953 2.796 1.00 0.00 C ATOM 336 NE ARG A 22 6.958 -6.471 1.626 1.00 0.00 N ATOM 337 CZ ARG A 22 6.886 -7.729 1.164 1.00 0.00 C ATOM 338 NH1 ARG A 22 6.185 -8.651 1.819 1.00 0.00 N ATOM 339 NH2 ARG A 22 7.523 -8.059 0.044 1.00 0.00 N ATOM 0 H ARG A 22 2.521 -2.992 3.177 1.00 0.00 H new ATOM 0 HA ARG A 22 3.791 -5.587 3.805 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.010 -2.833 3.620 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.642 -4.063 4.697 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.412 -4.317 1.689 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.874 -3.919 2.569 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.840 -6.109 3.693 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.312 -6.506 2.933 1.00 0.00 H new ATOM 0 HE ARG A 22 7.561 -5.821 1.122 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.697 -8.404 2.680 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.136 -9.605 1.460 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.064 -7.357 -0.461 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.471 -9.014 -0.310 1.00 0.00 H new ATOM 353 N LEU A 23 3.917 -3.949 6.256 1.00 0.00 N ATOM 354 CA LEU A 23 3.445 -3.484 7.579 1.00 0.00 C ATOM 355 C LEU A 23 2.533 -2.274 7.385 1.00 0.00 C ATOM 356 O LEU A 23 1.440 -2.196 7.949 1.00 0.00 O ATOM 357 CB LEU A 23 4.632 -3.094 8.477 1.00 0.00 C ATOM 358 CG LEU A 23 5.647 -4.198 8.797 1.00 0.00 C ATOM 359 CD1 LEU A 23 6.795 -3.643 9.618 1.00 0.00 C ATOM 360 CD2 LEU A 23 4.981 -5.349 9.537 1.00 0.00 C ATOM 0 H LEU A 23 4.925 -4.097 6.207 1.00 0.00 H new ATOM 0 HA LEU A 23 2.899 -4.293 8.063 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.164 -2.271 7.999 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.236 -2.713 9.418 1.00 0.00 H new ATOM 0 HG LEU A 23 6.041 -4.577 7.854 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.505 -4.440 9.836 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.296 -2.854 9.057 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.410 -3.235 10.553 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.721 -6.120 9.753 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.555 -4.983 10.471 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.189 -5.770 8.918 1.00 0.00 H new ATOM 372 N TRP A 24 2.988 -1.365 6.572 1.00 0.00 N ATOM 373 CA TRP A 24 2.221 -0.236 6.124 1.00 0.00 C ATOM 374 C TRP A 24 2.519 -0.026 4.675 1.00 0.00 C ATOM 375 O TRP A 24 3.613 -0.371 4.209 1.00 0.00 O ATOM 376 CB TRP A 24 2.536 1.064 6.912 1.00 0.00 C ATOM 377 CG TRP A 24 1.878 1.147 8.248 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.631 1.617 8.514 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.432 0.767 9.493 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.368 1.529 9.857 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.462 1.006 10.481 1.00 0.00 C ATOM 382 CE3 TRP A 24 3.649 0.238 9.860 1.00 0.00 C ATOM 383 CZ2 TRP A 24 1.684 0.730 11.820 1.00 0.00 C ATOM 384 CZ3 TRP A 24 3.878 -0.038 11.185 1.00 0.00 C ATOM 385 CH2 TRP A 24 2.900 0.206 12.152 1.00 0.00 C ATOM 0 H TRP A 24 3.933 -1.389 6.190 1.00 0.00 H new ATOM 0 HA TRP A 24 1.166 -0.452 6.293 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.615 1.141 7.046 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.227 1.921 6.314 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -0.054 2.004 7.774 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.501 1.808 10.313 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.410 0.044 9.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 0.929 0.921 12.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 4.830 -0.451 11.485 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.111 -0.025 13.186 1.00 0.00 H new ATOM 396 N CYS A 25 1.557 0.445 3.949 1.00 0.00 N ATOM 397 CA CYS A 25 1.785 0.857 2.591 1.00 0.00 C ATOM 398 C CYS A 25 2.484 2.161 2.696 1.00 0.00 C ATOM 399 O CYS A 25 2.221 2.880 3.629 1.00 0.00 O ATOM 400 CB CYS A 25 0.470 1.108 1.876 1.00 0.00 C ATOM 401 SG CYS A 25 -0.695 -0.265 1.945 1.00 0.00 S ATOM 0 H CYS A 25 0.596 0.557 4.272 1.00 0.00 H new ATOM 0 HA CYS A 25 2.341 0.096 2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.002 1.990 2.310 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.678 1.339 0.831 1.00 0.00 H new ATOM 406 N LYS A 26 3.393 2.446 1.820 1.00 0.00 N ATOM 407 CA LYS A 26 4.051 3.733 1.800 1.00 0.00 C ATOM 408 C LYS A 26 4.301 4.068 0.368 1.00 0.00 C ATOM 409 O LYS A 26 4.307 3.154 -0.466 1.00 0.00 O ATOM 410 CB LYS A 26 5.385 3.730 2.579 1.00 0.00 C ATOM 411 CG LYS A 26 5.274 3.366 4.067 1.00 0.00 C ATOM 412 CD LYS A 26 6.585 3.581 4.813 1.00 0.00 C ATOM 413 CE LYS A 26 7.728 2.796 4.198 1.00 0.00 C ATOM 414 NZ LYS A 26 7.539 1.320 4.300 1.00 0.00 N ATOM 0 H LYS A 26 3.707 1.801 1.095 1.00 0.00 H new ATOM 0 HA LYS A 26 3.414 4.471 2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.065 3.026 2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.838 4.718 2.496 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.492 3.969 4.529 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.971 2.323 4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.833 4.642 4.811 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.462 3.284 5.855 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.829 3.073 3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.659 3.073 4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.349 0.835 3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.470 1.047 5.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.666 1.047 3.806 1.00 0.00 H new