USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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= 0.89 K(o=0.89,f=-0.056) USER MOD Single : A 4 LYS NZ :NH3+ -169:sc=-0.00954 (180deg=-0.161) USER MOD Single : A 6 MET CE :methyl 159:sc= -0.186 (180deg=-0.654) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= 1.29 (180deg=1.16) USER MOD Single : A 16 CYS SG : rot 84:sc= 0.768 USER MOD Single : A 17 LYS NZ :NH3+ -171:sc=-0.00273 (180deg=-0.0801) USER MOD Single : A 19 MET CE :methyl 161:sc= 0 (180deg=-0.353) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= -0.0748 (180deg=-0.444) USER MOD ----------------------------------------------------------------- ATOM 34 N GLN A 3 -6.241 1.723 2.143 1.00 0.00 N ATOM 35 CA GLN A 3 -5.092 1.582 2.999 1.00 0.00 C ATOM 36 C GLN A 3 -4.239 2.815 2.844 1.00 0.00 C ATOM 37 O GLN A 3 -4.114 3.340 1.746 1.00 0.00 O ATOM 38 CB GLN A 3 -4.247 0.355 2.640 1.00 0.00 C ATOM 39 CG GLN A 3 -4.937 -1.000 2.747 1.00 0.00 C ATOM 40 CD GLN A 3 -5.474 -1.294 4.131 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.627 -1.005 4.434 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.653 -1.853 4.980 1.00 0.00 N ATOM 0 HA GLN A 3 -5.443 1.455 4.023 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.888 0.475 1.618 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.370 0.343 3.287 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.758 -1.039 2.031 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.232 -1.782 2.466 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.701 -2.080 4.694 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.965 -2.062 5.928 1.00 0.00 H new ATOM 51 N LYS A 4 -3.689 3.293 3.922 1.00 0.00 N ATOM 52 CA LYS A 4 -2.829 4.452 3.875 1.00 0.00 C ATOM 53 C LYS A 4 -1.369 4.005 3.773 1.00 0.00 C ATOM 54 O LYS A 4 -1.052 2.863 4.074 1.00 0.00 O ATOM 55 CB LYS A 4 -3.042 5.309 5.127 1.00 0.00 C ATOM 56 CG LYS A 4 -4.470 5.813 5.294 1.00 0.00 C ATOM 57 CD LYS A 4 -4.632 6.613 6.577 1.00 0.00 C ATOM 58 CE LYS A 4 -6.051 7.156 6.728 1.00 0.00 C ATOM 59 NZ LYS A 4 -6.408 8.109 5.649 1.00 0.00 N ATOM 0 H LYS A 4 -3.819 2.899 4.854 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.075 5.051 2.998 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.768 4.725 6.006 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.367 6.164 5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.740 6.434 4.440 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.157 4.967 5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.391 5.982 7.432 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.923 7.441 6.582 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.757 6.326 6.725 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.147 7.652 7.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.298 8.590 5.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.651 8.814 5.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.526 7.592 4.754 1.00 0.00 H new ATOM 73 N TRP A 5 -0.477 4.922 3.402 1.00 0.00 N ATOM 74 CA TRP A 5 0.974 4.623 3.259 1.00 0.00 C ATOM 75 C TRP A 5 1.611 4.363 4.632 1.00 0.00 C ATOM 76 O TRP A 5 2.745 3.882 4.759 1.00 0.00 O ATOM 77 CB TRP A 5 1.700 5.800 2.571 1.00 0.00 C ATOM 78 CG TRP A 5 1.657 7.090 3.361 1.00 0.00 C ATOM 79 CD1 TRP A 5 2.466 7.445 4.406 1.00 0.00 C ATOM 80 CD2 TRP A 5 0.770 8.191 3.166 1.00 0.00 C ATOM 81 NE1 TRP A 5 2.114 8.671 4.884 1.00 0.00 N ATOM 82 CE2 TRP A 5 1.087 9.159 4.139 1.00 0.00 C ATOM 83 CE3 TRP A 5 -0.264 8.452 2.269 1.00 0.00 C ATOM 84 CZ2 TRP A 5 0.409 10.356 4.240 1.00 0.00 C ATOM 85 CZ3 TRP A 5 -0.936 9.650 2.369 1.00 0.00 C ATOM 86 CH2 TRP A 5 -0.598 10.588 3.349 1.00 0.00 C ATOM 0 H TRP A 5 -0.722 5.889 3.190 1.00 0.00 H new ATOM 0 HA TRP A 5 1.076 3.728 2.645 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.741 5.523 2.401 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.251 5.969 1.592 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.270 6.839 4.797 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.551 9.146 5.674 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.533 7.730 1.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.666 11.083 4.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.737 9.868 1.679 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.146 11.517 3.402 1.00 0.00 H new ATOM 97 N MET A 6 0.882 4.737 5.642 1.00 0.00 N ATOM 98 CA MET A 6 1.294 4.582 7.018 1.00 0.00 C ATOM 99 C MET A 6 0.761 3.254 7.559 1.00 0.00 C ATOM 100 O MET A 6 0.963 2.903 8.729 1.00 0.00 O ATOM 101 CB MET A 6 0.773 5.775 7.834 1.00 0.00 C ATOM 102 CG MET A 6 -0.742 5.885 7.853 1.00 0.00 C ATOM 103 SD MET A 6 -1.352 7.393 8.621 1.00 0.00 S ATOM 104 CE MET A 6 -0.668 8.651 7.536 1.00 0.00 C ATOM 0 H MET A 6 -0.036 5.168 5.537 1.00 0.00 H new ATOM 0 HA MET A 6 2.381 4.564 7.094 1.00 0.00 H new ATOM 0 HB2 MET A 6 1.135 5.689 8.858 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.190 6.695 7.424 1.00 0.00 H new ATOM 0 HG2 MET A 6 -1.113 5.834 6.829 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.153 5.026 8.384 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.239 9.573 7.643 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.373 8.835 7.803 1.00 0.00 H new ATOM 0 HE3 MET A 6 -0.722 8.309 6.503 1.00 0.00 H new ATOM 114 N TRP A 7 0.082 2.528 6.689 1.00 0.00 N ATOM 115 CA TRP A 7 -0.480 1.233 6.992 1.00 0.00 C ATOM 116 C TRP A 7 0.199 0.206 6.108 1.00 0.00 C ATOM 117 O TRP A 7 1.143 0.533 5.364 1.00 0.00 O ATOM 118 CB TRP A 7 -2.002 1.198 6.755 1.00 0.00 C ATOM 119 CG TRP A 7 -2.817 2.108 7.633 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.400 2.819 8.719 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.206 2.376 7.500 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.442 3.539 9.241 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.563 3.280 8.515 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.182 1.946 6.613 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -5.855 3.759 8.660 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.464 2.417 6.756 1.00 0.00 C ATOM 127 CH2 TRP A 7 -6.789 3.318 7.771 1.00 0.00 C ATOM 0 H TRP A 7 -0.095 2.833 5.732 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.312 1.014 8.047 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.196 1.457 5.714 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.351 0.175 6.899 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.394 2.815 9.111 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.386 4.167 10.043 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.938 1.252 5.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.112 4.454 9.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.232 2.085 6.073 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.805 3.674 7.854 1.00 0.00 H new ATOM 138 N THR A 8 -0.262 -1.006 6.162 1.00 0.00 N ATOM 139 CA THR A 8 0.362 -2.082 5.451 1.00 0.00 C ATOM 140 C THR A 8 -0.708 -2.873 4.667 1.00 0.00 C ATOM 141 O THR A 8 -1.909 -2.580 4.822 1.00 0.00 O ATOM 142 CB THR A 8 1.085 -2.978 6.481 1.00 0.00 C ATOM 143 OG1 THR A 8 0.147 -3.396 7.477 1.00 0.00 O ATOM 144 CG2 THR A 8 2.207 -2.218 7.192 1.00 0.00 C ATOM 0 H THR A 8 -1.084 -1.279 6.701 1.00 0.00 H new ATOM 0 HA THR A 8 1.088 -1.707 4.730 1.00 0.00 H new ATOM 0 HB THR A 8 1.508 -3.828 5.946 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.599 -3.967 8.133 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.695 -2.877 7.910 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.937 -1.877 6.458 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.789 -1.358 7.715 1.00 0.00 H new ATOM 152 N CYS A 9 -0.336 -3.840 3.806 1.00 0.00 N ATOM 153 CA CYS A 9 -1.405 -4.574 3.156 1.00 0.00 C ATOM 154 C CYS A 9 -1.234 -6.075 3.315 1.00 0.00 C ATOM 155 O CYS A 9 -0.277 -6.541 3.949 1.00 0.00 O ATOM 156 CB CYS A 9 -1.564 -4.186 1.692 1.00 0.00 C ATOM 157 SG CYS A 9 -0.236 -4.746 0.604 1.00 0.00 S ATOM 0 H CYS A 9 0.619 -4.107 3.566 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.328 -4.292 3.662 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.508 -4.590 1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.634 -3.100 1.625 1.00 0.00 H new ATOM 162 N ASP A 10 -2.157 -6.823 2.752 1.00 0.00 N ATOM 163 CA ASP A 10 -2.197 -8.271 2.837 1.00 0.00 C ATOM 164 C ASP A 10 -2.679 -8.768 1.492 1.00 0.00 C ATOM 165 O ASP A 10 -2.619 -8.037 0.505 1.00 0.00 O ATOM 166 CB ASP A 10 -3.221 -8.723 3.911 1.00 0.00 C ATOM 167 CG ASP A 10 -2.936 -8.229 5.306 1.00 0.00 C ATOM 168 OD1 ASP A 10 -2.324 -8.965 6.102 1.00 0.00 O ATOM 169 OD2 ASP A 10 -3.334 -7.096 5.639 1.00 0.00 O ATOM 0 H ASP A 10 -2.924 -6.431 2.206 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.214 -8.662 3.101 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.212 -8.379 3.615 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.253 -9.812 3.926 1.00 0.00 H new ATOM 174 N SER A 11 -3.143 -9.986 1.433 1.00 0.00 N ATOM 175 CA SER A 11 -3.746 -10.478 0.221 1.00 0.00 C ATOM 176 C SER A 11 -5.214 -10.018 0.179 1.00 0.00 C ATOM 177 O SER A 11 -5.773 -9.749 -0.894 1.00 0.00 O ATOM 178 CB SER A 11 -3.652 -11.997 0.168 1.00 0.00 C ATOM 179 OG SER A 11 -2.310 -12.425 0.383 1.00 0.00 O ATOM 0 H SER A 11 -3.117 -10.654 2.204 1.00 0.00 H new ATOM 0 HA SER A 11 -3.219 -10.081 -0.646 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.304 -12.434 0.924 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.003 -12.355 -0.800 1.00 0.00 H new ATOM 0 HG SER A 11 -2.269 -13.403 0.347 1.00 0.00 H new ATOM 185 N GLU A 12 -5.824 -9.915 1.362 1.00 0.00 N ATOM 186 CA GLU A 12 -7.208 -9.467 1.482 1.00 0.00 C ATOM 187 C GLU A 12 -7.309 -7.940 1.368 1.00 0.00 C ATOM 188 O GLU A 12 -8.192 -7.411 0.704 1.00 0.00 O ATOM 189 CB GLU A 12 -7.842 -9.974 2.793 1.00 0.00 C ATOM 190 CG GLU A 12 -7.100 -9.591 4.073 1.00 0.00 C ATOM 191 CD GLU A 12 -7.813 -10.057 5.315 1.00 0.00 C ATOM 192 OE1 GLU A 12 -7.658 -11.229 5.702 1.00 0.00 O ATOM 193 OE2 GLU A 12 -8.552 -9.254 5.927 1.00 0.00 O ATOM 0 H GLU A 12 -5.377 -10.137 2.252 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.771 -9.896 0.653 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.861 -9.591 2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.912 -11.061 2.746 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.098 -10.020 4.051 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.982 -8.508 4.110 1.00 0.00 H new ATOM 200 N ARG A 13 -6.418 -7.250 2.038 1.00 0.00 N ATOM 201 CA ARG A 13 -6.358 -5.803 1.988 1.00 0.00 C ATOM 202 C ARG A 13 -5.282 -5.390 1.035 1.00 0.00 C ATOM 203 O ARG A 13 -4.133 -5.706 1.264 1.00 0.00 O ATOM 204 CB ARG A 13 -6.051 -5.227 3.370 1.00 0.00 C ATOM 205 CG ARG A 13 -7.142 -5.459 4.382 1.00 0.00 C ATOM 206 CD ARG A 13 -6.760 -4.947 5.756 1.00 0.00 C ATOM 207 NE ARG A 13 -5.634 -5.690 6.347 1.00 0.00 N ATOM 208 CZ ARG A 13 -5.490 -5.940 7.652 1.00 0.00 C ATOM 209 NH1 ARG A 13 -6.347 -5.444 8.538 1.00 0.00 N ATOM 210 NH2 ARG A 13 -4.480 -6.680 8.055 1.00 0.00 N ATOM 0 H ARG A 13 -5.710 -7.675 2.637 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.324 -5.423 1.657 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.126 -5.668 3.740 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.878 -4.155 3.276 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.055 -4.963 4.051 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.362 -6.525 4.440 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.496 -3.892 5.686 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.623 -5.017 6.418 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.913 -6.039 5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.126 -4.865 8.225 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.226 -5.642 9.531 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.819 -7.055 7.375 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.358 -6.879 9.048 1.00 0.00 H new ATOM 224 N LYS A 14 -5.625 -4.725 -0.019 1.00 0.00 N ATOM 225 CA LYS A 14 -4.617 -4.255 -0.936 1.00 0.00 C ATOM 226 C LYS A 14 -4.440 -2.767 -0.745 1.00 0.00 C ATOM 227 O LYS A 14 -5.382 -2.077 -0.324 1.00 0.00 O ATOM 228 CB LYS A 14 -4.984 -4.553 -2.404 1.00 0.00 C ATOM 229 CG LYS A 14 -6.208 -3.791 -2.921 1.00 0.00 C ATOM 230 CD LYS A 14 -6.492 -4.072 -4.395 1.00 0.00 C ATOM 231 CE LYS A 14 -5.365 -3.586 -5.310 1.00 0.00 C ATOM 232 NZ LYS A 14 -5.184 -2.116 -5.278 1.00 0.00 N ATOM 0 H LYS A 14 -6.585 -4.492 -0.273 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.688 -4.783 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.129 -4.312 -3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.166 -5.622 -2.510 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.080 -4.065 -2.328 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.051 -2.721 -2.782 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.635 -5.143 -4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.424 -3.585 -4.682 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.433 -4.067 -5.015 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.575 -3.898 -6.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.656 -1.813 -6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.115 -1.652 -5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.654 -1.850 -4.424 1.00 0.00 H new ATOM 246 N CYS A 15 -3.262 -2.272 -1.020 1.00 0.00 N ATOM 247 CA CYS A 15 -3.022 -0.845 -0.967 1.00 0.00 C ATOM 248 C CYS A 15 -3.788 -0.190 -2.108 1.00 0.00 C ATOM 249 O CYS A 15 -4.072 -0.849 -3.124 1.00 0.00 O ATOM 250 CB CYS A 15 -1.530 -0.544 -1.072 1.00 0.00 C ATOM 251 SG CYS A 15 -0.521 -1.401 0.179 1.00 0.00 S ATOM 0 H CYS A 15 -2.451 -2.832 -1.283 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.367 -0.446 -0.013 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.180 -0.827 -2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.377 0.531 -0.975 1.00 0.00 H new ATOM 256 N CYS A 16 -4.141 1.050 -1.948 1.00 0.00 N ATOM 257 CA CYS A 16 -4.940 1.740 -2.934 1.00 0.00 C ATOM 258 C CYS A 16 -4.117 2.130 -4.150 1.00 0.00 C ATOM 259 O CYS A 16 -2.887 2.124 -4.097 1.00 0.00 O ATOM 260 CB CYS A 16 -5.633 2.927 -2.282 1.00 0.00 C ATOM 261 SG CYS A 16 -6.729 2.393 -0.928 1.00 0.00 S ATOM 0 H CYS A 16 -3.889 1.615 -1.137 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.710 1.066 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.885 3.620 -1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.213 3.468 -3.030 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.034 2.248 0.161 1.00 0.00 H new ATOM 266 N LYS A 17 -4.798 2.418 -5.253 1.00 0.00 N ATOM 267 CA LYS A 17 -4.147 2.784 -6.500 1.00 0.00 C ATOM 268 C LYS A 17 -3.287 4.023 -6.287 1.00 0.00 C ATOM 269 O LYS A 17 -3.784 5.075 -5.860 1.00 0.00 O ATOM 270 CB LYS A 17 -5.200 3.002 -7.595 1.00 0.00 C ATOM 271 CG LYS A 17 -4.635 3.297 -8.978 1.00 0.00 C ATOM 272 CD LYS A 17 -5.732 3.346 -10.046 1.00 0.00 C ATOM 273 CE LYS A 17 -6.457 2.002 -10.211 1.00 0.00 C ATOM 274 NZ LYS A 17 -5.540 0.912 -10.632 1.00 0.00 N ATOM 0 H LYS A 17 -5.817 2.404 -5.306 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.493 1.976 -6.827 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.828 2.113 -7.657 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.846 3.828 -7.298 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.105 4.249 -8.958 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.905 2.532 -9.242 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.457 4.116 -9.781 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.292 3.637 -11.000 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.931 1.730 -9.268 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.252 2.109 -10.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.095 0.067 -10.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.993 1.219 -11.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.889 0.685 -9.853 1.00 0.00 H new ATOM 288 N GLY A 18 -2.018 3.886 -6.562 1.00 0.00 N ATOM 289 CA GLY A 18 -1.076 4.938 -6.287 1.00 0.00 C ATOM 290 C GLY A 18 -0.145 4.521 -5.169 1.00 0.00 C ATOM 291 O GLY A 18 0.603 5.323 -4.637 1.00 0.00 O ATOM 0 H GLY A 18 -1.610 3.050 -6.979 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.501 5.166 -7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.606 5.849 -6.009 1.00 0.00 H new ATOM 295 N MET A 19 -0.249 3.267 -4.787 1.00 0.00 N ATOM 296 CA MET A 19 0.593 2.647 -3.779 1.00 0.00 C ATOM 297 C MET A 19 0.925 1.257 -4.249 1.00 0.00 C ATOM 298 O MET A 19 0.207 0.706 -5.077 1.00 0.00 O ATOM 299 CB MET A 19 -0.150 2.520 -2.439 1.00 0.00 C ATOM 300 CG MET A 19 -0.509 3.822 -1.773 1.00 0.00 C ATOM 301 SD MET A 19 -1.584 3.594 -0.351 1.00 0.00 S ATOM 302 CE MET A 19 -1.897 5.304 0.084 1.00 0.00 C ATOM 0 H MET A 19 -0.941 2.629 -5.179 1.00 0.00 H new ATOM 0 HA MET A 19 1.483 3.260 -3.636 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.065 1.951 -2.603 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.468 1.939 -1.754 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.403 4.329 -1.457 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.001 4.473 -2.496 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.788 5.363 0.710 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.042 5.703 0.631 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.052 5.888 -0.823 1.00 0.00 H new ATOM 312 N VAL A 20 1.976 0.697 -3.750 1.00 0.00 N ATOM 313 CA VAL A 20 2.310 -0.659 -4.066 1.00 0.00 C ATOM 314 C VAL A 20 2.006 -1.521 -2.846 1.00 0.00 C ATOM 315 O VAL A 20 2.307 -1.134 -1.700 1.00 0.00 O ATOM 316 CB VAL A 20 3.789 -0.823 -4.562 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.804 -0.364 -3.531 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.071 -2.249 -5.001 1.00 0.00 C ATOM 0 H VAL A 20 2.627 1.160 -3.115 1.00 0.00 H new ATOM 0 HA VAL A 20 1.701 -0.990 -4.907 1.00 0.00 H new ATOM 0 HB VAL A 20 3.898 -0.170 -5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.811 -0.500 -3.926 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.642 0.690 -3.305 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.689 -0.952 -2.621 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.104 -2.328 -5.339 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.911 -2.926 -4.162 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.401 -2.518 -5.818 1.00 0.00 H new ATOM 328 N CYS A 21 1.371 -2.642 -3.079 1.00 0.00 N ATOM 329 CA CYS A 21 0.925 -3.507 -2.019 1.00 0.00 C ATOM 330 C CYS A 21 2.013 -4.484 -1.644 1.00 0.00 C ATOM 331 O CYS A 21 2.330 -5.407 -2.397 1.00 0.00 O ATOM 332 CB CYS A 21 -0.351 -4.243 -2.438 1.00 0.00 C ATOM 333 SG CYS A 21 -1.175 -5.241 -1.128 1.00 0.00 S ATOM 0 H CYS A 21 1.148 -2.981 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 21 0.698 -2.901 -1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.065 -3.508 -2.810 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.109 -4.903 -3.271 1.00 0.00 H new ATOM 338 N ARG A 22 2.601 -4.250 -0.488 1.00 0.00 N ATOM 339 CA ARG A 22 3.648 -5.068 0.057 1.00 0.00 C ATOM 340 C ARG A 22 3.512 -5.159 1.572 1.00 0.00 C ATOM 341 O ARG A 22 2.373 -4.986 2.147 1.00 0.00 O ATOM 342 CB ARG A 22 5.001 -4.478 -0.323 1.00 0.00 C ATOM 343 CG ARG A 22 5.313 -4.670 -1.769 1.00 0.00 C ATOM 344 CD ARG A 22 6.607 -4.049 -2.146 1.00 0.00 C ATOM 345 NE ARG A 22 6.847 -4.164 -3.584 1.00 0.00 N ATOM 346 CZ ARG A 22 7.947 -3.751 -4.208 1.00 0.00 C ATOM 347 NH1 ARG A 22 8.975 -3.266 -3.513 1.00 0.00 N ATOM 348 NH2 ARG A 22 8.026 -3.847 -5.527 1.00 0.00 N ATOM 0 H ARG A 22 2.351 -3.462 0.109 1.00 0.00 H new ATOM 0 HA ARG A 22 3.570 -6.075 -0.353 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.010 -3.413 -0.089 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.781 -4.943 0.280 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.343 -5.736 -1.995 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.514 -4.239 -2.373 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.607 -2.998 -1.857 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.418 -4.530 -1.599 1.00 0.00 H new ATOM 0 HE ARG A 22 6.116 -4.593 -4.151 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.922 -3.210 -2.496 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.815 -2.951 -3.998 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.246 -4.236 -6.058 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.866 -3.532 -6.012 1.00 0.00 H new ATOM 362 N LEU A 23 4.646 -5.472 2.224 1.00 0.00 N ATOM 363 CA LEU A 23 4.756 -5.528 3.684 1.00 0.00 C ATOM 364 C LEU A 23 4.098 -4.309 4.280 1.00 0.00 C ATOM 365 O LEU A 23 3.371 -4.412 5.256 1.00 0.00 O ATOM 366 CB LEU A 23 6.224 -5.599 4.120 1.00 0.00 C ATOM 367 CG LEU A 23 6.488 -5.647 5.633 1.00 0.00 C ATOM 368 CD1 LEU A 23 5.843 -6.871 6.263 1.00 0.00 C ATOM 369 CD2 LEU A 23 7.979 -5.630 5.910 1.00 0.00 C ATOM 0 H LEU A 23 5.518 -5.695 1.743 1.00 0.00 H new ATOM 0 HA LEU A 23 4.254 -6.428 4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.672 -6.484 3.667 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.744 -4.733 3.710 1.00 0.00 H new ATOM 0 HG LEU A 23 6.039 -4.762 6.083 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.046 -6.879 7.334 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.766 -6.840 6.098 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.254 -7.773 5.809 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.150 -5.664 6.986 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.446 -6.496 5.441 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.414 -4.718 5.503 1.00 0.00 H new ATOM 381 N TRP A 24 4.337 -3.171 3.660 1.00 0.00 N ATOM 382 CA TRP A 24 3.656 -1.973 4.008 1.00 0.00 C ATOM 383 C TRP A 24 3.162 -1.320 2.731 1.00 0.00 C ATOM 384 O TRP A 24 3.578 -1.727 1.633 1.00 0.00 O ATOM 385 CB TRP A 24 4.519 -1.009 4.852 1.00 0.00 C ATOM 386 CG TRP A 24 5.687 -0.384 4.153 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.671 0.764 3.428 1.00 0.00 C ATOM 388 CD2 TRP A 24 7.043 -0.842 4.153 1.00 0.00 C ATOM 389 NE1 TRP A 24 6.935 1.053 2.968 1.00 0.00 N ATOM 390 CE2 TRP A 24 7.794 0.079 3.396 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.693 -1.941 4.713 1.00 0.00 C ATOM 392 CZ2 TRP A 24 9.158 -0.069 3.190 1.00 0.00 C ATOM 393 CZ3 TRP A 24 9.049 -2.084 4.509 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.767 -1.153 3.754 1.00 0.00 C ATOM 0 H TRP A 24 5.012 -3.067 2.902 1.00 0.00 H new ATOM 0 HA TRP A 24 2.811 -2.224 4.649 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.876 -0.212 5.226 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.890 -1.553 5.721 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.793 1.364 3.240 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.190 1.861 2.401 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.145 -2.667 5.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 9.717 0.647 2.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.565 -2.929 4.940 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.828 -1.294 3.613 1.00 0.00 H new ATOM 405 N CYS A 25 2.280 -0.363 2.848 1.00 0.00 N ATOM 406 CA CYS A 25 1.800 0.349 1.690 1.00 0.00 C ATOM 407 C CYS A 25 2.750 1.448 1.336 1.00 0.00 C ATOM 408 O CYS A 25 2.927 2.407 2.088 1.00 0.00 O ATOM 409 CB CYS A 25 0.388 0.888 1.896 1.00 0.00 C ATOM 410 SG CYS A 25 -0.879 -0.411 1.915 1.00 0.00 S ATOM 0 H CYS A 25 1.878 -0.057 3.734 1.00 0.00 H new ATOM 0 HA CYS A 25 1.750 -0.355 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.350 1.437 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.158 1.599 1.102 1.00 0.00 H new ATOM 415 N LYS A 26 3.376 1.307 0.212 1.00 0.00 N ATOM 416 CA LYS A 26 4.336 2.259 -0.210 1.00 0.00 C ATOM 417 C LYS A 26 3.734 3.088 -1.302 1.00 0.00 C ATOM 418 O LYS A 26 3.308 2.564 -2.321 1.00 0.00 O ATOM 419 CB LYS A 26 5.632 1.569 -0.631 1.00 0.00 C ATOM 420 CG LYS A 26 6.738 2.510 -1.058 1.00 0.00 C ATOM 421 CD LYS A 26 8.049 1.768 -1.172 1.00 0.00 C ATOM 422 CE LYS A 26 9.203 2.701 -1.481 1.00 0.00 C ATOM 423 NZ LYS A 26 10.490 1.981 -1.485 1.00 0.00 N ATOM 0 H LYS A 26 3.233 0.530 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 26 4.605 2.922 0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.991 0.961 0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.415 0.888 -1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.487 2.965 -2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.834 3.320 -0.335 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.249 1.240 -0.240 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.972 1.014 -1.955 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.044 3.170 -2.452 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.234 3.501 -0.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.260 2.647 -1.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.652 1.554 -0.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.467 1.234 -2.208 1.00 0.00 H new ATOM 437 N LYS A 27 3.669 4.359 -1.063 1.00 0.00 N ATOM 438 CA LYS A 27 3.000 5.294 -1.949 1.00 0.00 C ATOM 439 C LYS A 27 3.792 5.599 -3.212 1.00 0.00 C ATOM 440 O LYS A 27 4.934 5.162 -3.383 1.00 0.00 O ATOM 441 CB LYS A 27 2.648 6.579 -1.194 1.00 0.00 C ATOM 442 CG LYS A 27 3.839 7.242 -0.532 1.00 0.00 C ATOM 443 CD LYS A 27 3.437 8.439 0.300 1.00 0.00 C ATOM 444 CE LYS A 27 4.633 9.004 1.044 1.00 0.00 C ATOM 445 NZ LYS A 27 5.227 8.022 1.982 1.00 0.00 N ATOM 0 H LYS A 27 4.081 4.796 -0.238 1.00 0.00 H new ATOM 0 HA LYS A 27 2.082 4.811 -2.283 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.190 7.284 -1.888 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.901 6.350 -0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.351 6.517 0.101 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.550 7.555 -1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.007 9.207 -0.343 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.664 8.150 1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.389 9.320 0.325 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.328 9.892 1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.810 8.521 2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.468 7.503 2.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.821 7.352 1.453 1.00 0.00 H new