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= -1.76 K(o=-1.8,f=-7.1!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 144:sc= -0.112 (180deg=-1.02) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0303 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0277 USER MOD Single : A 14 LYS NZ :NH3+ -152:sc= 1.13 (180deg=0.503) USER MOD Single : A 19 MET CE :methyl -110:sc= -0.57 (180deg=-3.22!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.764 3.763 0.302 1.00 0.00 N ATOM 23 CA CYS A 2 -7.427 3.638 -0.211 1.00 0.00 C ATOM 24 C CYS A 2 -6.409 3.949 0.847 1.00 0.00 C ATOM 25 O CYS A 2 -6.664 4.702 1.789 1.00 0.00 O ATOM 26 CB CYS A 2 -7.181 4.508 -1.448 1.00 0.00 C ATOM 27 SG CYS A 2 -7.741 3.772 -3.017 1.00 0.00 S ATOM 0 HA CYS A 2 -7.317 2.598 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.686 5.464 -1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.114 4.719 -1.521 1.00 0.00 H new ATOM 32 N GLN A 3 -5.255 3.404 0.665 1.00 0.00 N ATOM 33 CA GLN A 3 -4.172 3.570 1.576 1.00 0.00 C ATOM 34 C GLN A 3 -3.447 4.821 1.205 1.00 0.00 C ATOM 35 O GLN A 3 -2.684 4.834 0.253 1.00 0.00 O ATOM 36 CB GLN A 3 -3.229 2.363 1.469 1.00 0.00 C ATOM 37 CG GLN A 3 -3.693 1.075 2.160 1.00 0.00 C ATOM 38 CD GLN A 3 -5.059 0.607 1.734 1.00 0.00 C ATOM 39 OE1 GLN A 3 -5.203 -0.114 0.756 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.057 0.977 2.492 1.00 0.00 N ATOM 0 H GLN A 3 -5.032 2.817 -0.139 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.536 3.639 2.601 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.069 2.146 0.413 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.262 2.646 1.886 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.970 0.285 1.956 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.695 1.234 3.238 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.889 1.579 3.298 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.004 0.663 2.278 1.00 0.00 H new ATOM 49 N LYS A 4 -3.769 5.892 1.881 1.00 0.00 N ATOM 50 CA LYS A 4 -3.157 7.157 1.592 1.00 0.00 C ATOM 51 C LYS A 4 -1.905 7.306 2.382 1.00 0.00 C ATOM 52 O LYS A 4 -1.934 7.531 3.600 1.00 0.00 O ATOM 53 CB LYS A 4 -4.120 8.276 1.869 1.00 0.00 C ATOM 54 CG LYS A 4 -5.303 8.285 0.929 1.00 0.00 C ATOM 55 CD LYS A 4 -6.231 9.424 1.242 1.00 0.00 C ATOM 56 CE LYS A 4 -6.914 9.220 2.582 1.00 0.00 C ATOM 57 NZ LYS A 4 -7.836 10.313 2.906 1.00 0.00 N ATOM 0 H LYS A 4 -4.454 5.911 2.637 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.896 7.199 0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.479 8.193 2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.594 9.228 1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.954 8.368 -0.100 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.841 7.341 1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.672 10.360 1.254 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.982 9.511 0.457 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.461 8.277 2.569 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.159 9.140 3.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.279 10.131 3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.311 11.210 2.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.573 10.374 2.174 1.00 0.00 H new ATOM 71 N TRP A 5 -0.822 7.285 1.668 1.00 0.00 N ATOM 72 CA TRP A 5 0.512 7.187 2.233 1.00 0.00 C ATOM 73 C TRP A 5 0.556 5.949 3.186 1.00 0.00 C ATOM 74 O TRP A 5 -0.153 4.969 2.934 1.00 0.00 O ATOM 75 CB TRP A 5 0.928 8.516 2.900 1.00 0.00 C ATOM 76 CG TRP A 5 2.390 8.586 3.267 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.431 7.928 2.659 1.00 0.00 C ATOM 78 CD2 TRP A 5 2.964 9.348 4.322 1.00 0.00 C ATOM 79 NE1 TRP A 5 4.609 8.248 3.273 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.353 9.120 4.299 1.00 0.00 C ATOM 81 CE3 TRP A 5 2.436 10.207 5.283 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.216 9.722 5.204 1.00 0.00 C ATOM 83 CZ3 TRP A 5 3.294 10.803 6.182 1.00 0.00 C ATOM 84 CH2 TRP A 5 4.670 10.559 6.135 1.00 0.00 C ATOM 0 H TRP A 5 -0.829 7.336 0.649 1.00 0.00 H new ATOM 0 HA TRP A 5 1.255 7.024 1.452 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.693 9.339 2.225 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.330 8.662 3.800 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.333 7.256 1.819 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.529 7.895 3.010 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.375 10.402 5.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.279 9.536 5.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.897 11.469 6.934 1.00 0.00 H new ATOM 0 HH2 TRP A 5 5.316 11.044 6.852 1.00 0.00 H new ATOM 95 N MET A 6 1.361 5.992 4.246 1.00 0.00 N ATOM 96 CA MET A 6 1.540 4.850 5.131 1.00 0.00 C ATOM 97 C MET A 6 0.241 4.390 5.815 1.00 0.00 C ATOM 98 O MET A 6 -0.261 5.033 6.747 1.00 0.00 O ATOM 99 CB MET A 6 2.681 5.074 6.153 1.00 0.00 C ATOM 100 CG MET A 6 2.553 6.309 7.039 1.00 0.00 C ATOM 101 SD MET A 6 3.859 6.407 8.297 1.00 0.00 S ATOM 102 CE MET A 6 5.335 6.471 7.277 1.00 0.00 C ATOM 0 H MET A 6 1.903 6.815 4.512 1.00 0.00 H new ATOM 0 HA MET A 6 1.841 4.027 4.482 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.744 4.196 6.795 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.623 5.139 5.608 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.586 7.203 6.416 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.580 6.299 7.531 1.00 0.00 H new ATOM 0 HE1 MET A 6 6.071 7.127 7.743 1.00 0.00 H new ATOM 0 HE2 MET A 6 5.753 5.469 7.178 1.00 0.00 H new ATOM 0 HE3 MET A 6 5.079 6.856 6.290 1.00 0.00 H new ATOM 112 N TRP A 7 -0.289 3.291 5.322 1.00 0.00 N ATOM 113 CA TRP A 7 -1.506 2.641 5.860 1.00 0.00 C ATOM 114 C TRP A 7 -1.300 1.140 5.896 1.00 0.00 C ATOM 115 O TRP A 7 -0.275 0.648 5.431 1.00 0.00 O ATOM 116 CB TRP A 7 -2.744 2.925 4.985 1.00 0.00 C ATOM 117 CG TRP A 7 -3.483 4.208 5.236 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.967 5.438 5.414 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.905 4.366 5.284 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.972 6.360 5.591 1.00 0.00 N ATOM 121 CE2 TRP A 7 -5.169 5.725 5.512 1.00 0.00 C ATOM 122 CE3 TRP A 7 -5.976 3.485 5.162 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.460 6.227 5.617 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.257 3.982 5.265 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.489 5.343 5.490 1.00 0.00 C ATOM 0 H TRP A 7 0.108 2.800 4.521 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.677 3.045 6.858 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.429 2.915 3.941 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.445 2.101 5.114 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.912 5.669 5.417 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.839 7.358 5.755 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.806 2.432 4.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.641 7.277 5.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.096 3.309 5.170 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.505 5.701 5.565 1.00 0.00 H new ATOM 136 N THR A 8 -2.262 0.423 6.420 1.00 0.00 N ATOM 137 CA THR A 8 -2.200 -1.013 6.463 1.00 0.00 C ATOM 138 C THR A 8 -2.884 -1.602 5.234 1.00 0.00 C ATOM 139 O THR A 8 -3.771 -0.971 4.659 1.00 0.00 O ATOM 140 CB THR A 8 -2.866 -1.529 7.746 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.113 -0.832 7.962 1.00 0.00 O ATOM 142 CG2 THR A 8 -1.955 -1.331 8.941 1.00 0.00 C ATOM 0 H THR A 8 -3.109 0.819 6.828 1.00 0.00 H new ATOM 0 HA THR A 8 -1.156 -1.325 6.463 1.00 0.00 H new ATOM 0 HB THR A 8 -3.059 -2.596 7.631 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.536 -1.165 8.781 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.447 -1.704 9.839 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.025 -1.877 8.784 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.737 -0.270 9.060 1.00 0.00 H new ATOM 150 N CYS A 9 -2.491 -2.774 4.836 1.00 0.00 N ATOM 151 CA CYS A 9 -3.058 -3.399 3.666 1.00 0.00 C ATOM 152 C CYS A 9 -3.805 -4.661 4.016 1.00 0.00 C ATOM 153 O CYS A 9 -3.686 -5.187 5.128 1.00 0.00 O ATOM 154 CB CYS A 9 -1.973 -3.705 2.635 1.00 0.00 C ATOM 155 SG CYS A 9 -0.576 -4.702 3.244 1.00 0.00 S ATOM 0 H CYS A 9 -1.773 -3.326 5.305 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.768 -2.693 3.236 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.431 -4.227 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.584 -2.762 2.251 1.00 0.00 H new ATOM 160 N ASP A 10 -4.603 -5.110 3.085 1.00 0.00 N ATOM 161 CA ASP A 10 -5.329 -6.358 3.180 1.00 0.00 C ATOM 162 C ASP A 10 -5.078 -7.080 1.886 1.00 0.00 C ATOM 163 O ASP A 10 -4.365 -6.556 1.034 1.00 0.00 O ATOM 164 CB ASP A 10 -6.846 -6.119 3.343 1.00 0.00 C ATOM 165 CG ASP A 10 -7.253 -5.515 4.670 1.00 0.00 C ATOM 166 OD1 ASP A 10 -7.083 -4.295 4.866 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.787 -6.256 5.537 1.00 0.00 O ATOM 0 H ASP A 10 -4.774 -4.608 2.214 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.997 -6.926 4.049 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.185 -5.462 2.542 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -7.365 -7.069 3.217 1.00 0.00 H new ATOM 172 N SER A 11 -5.632 -8.242 1.709 1.00 0.00 N ATOM 173 CA SER A 11 -5.470 -8.930 0.457 1.00 0.00 C ATOM 174 C SER A 11 -6.440 -8.353 -0.568 1.00 0.00 C ATOM 175 O SER A 11 -6.090 -8.126 -1.739 1.00 0.00 O ATOM 176 CB SER A 11 -5.673 -10.426 0.664 1.00 0.00 C ATOM 177 OG SER A 11 -6.855 -10.679 1.409 1.00 0.00 O ATOM 0 H SER A 11 -6.195 -8.732 2.405 1.00 0.00 H new ATOM 0 HA SER A 11 -4.460 -8.787 0.074 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.734 -10.926 -0.303 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.813 -10.845 1.186 1.00 0.00 H new ATOM 0 HG SER A 11 -6.966 -11.645 1.528 1.00 0.00 H new ATOM 183 N GLU A 12 -7.647 -8.068 -0.098 1.00 0.00 N ATOM 184 CA GLU A 12 -8.681 -7.494 -0.929 1.00 0.00 C ATOM 185 C GLU A 12 -8.475 -6.003 -1.089 1.00 0.00 C ATOM 186 O GLU A 12 -8.861 -5.420 -2.088 1.00 0.00 O ATOM 187 CB GLU A 12 -10.050 -7.751 -0.332 1.00 0.00 C ATOM 188 CG GLU A 12 -10.384 -9.212 -0.178 1.00 0.00 C ATOM 189 CD GLU A 12 -11.740 -9.419 0.418 1.00 0.00 C ATOM 190 OE1 GLU A 12 -11.877 -9.301 1.661 1.00 0.00 O ATOM 191 OE2 GLU A 12 -12.695 -9.692 -0.333 1.00 0.00 O ATOM 0 H GLU A 12 -7.930 -8.230 0.868 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.622 -7.969 -1.908 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -10.106 -7.271 0.645 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.805 -7.280 -0.962 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.339 -9.699 -1.152 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.634 -9.690 0.452 1.00 0.00 H new ATOM 198 N ARG A 13 -7.886 -5.383 -0.105 1.00 0.00 N ATOM 199 CA ARG A 13 -7.644 -3.968 -0.177 1.00 0.00 C ATOM 200 C ARG A 13 -6.200 -3.742 -0.516 1.00 0.00 C ATOM 201 O ARG A 13 -5.309 -3.970 0.313 1.00 0.00 O ATOM 202 CB ARG A 13 -8.002 -3.266 1.121 1.00 0.00 C ATOM 203 CG ARG A 13 -7.950 -1.753 1.025 1.00 0.00 C ATOM 204 CD ARG A 13 -8.962 -1.209 0.020 1.00 0.00 C ATOM 205 NE ARG A 13 -10.345 -1.628 0.322 1.00 0.00 N ATOM 206 CZ ARG A 13 -11.444 -1.127 -0.266 1.00 0.00 C ATOM 207 NH1 ARG A 13 -11.325 -0.205 -1.221 1.00 0.00 N ATOM 208 NH2 ARG A 13 -12.652 -1.572 0.091 1.00 0.00 N ATOM 0 H ARG A 13 -7.566 -5.832 0.753 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.282 -3.544 -0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.004 -3.569 1.424 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.319 -3.596 1.904 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.145 -1.320 2.006 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.947 -1.442 0.734 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.910 -0.120 0.011 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.694 -1.549 -0.980 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.476 -2.351 1.029 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -10.400 0.119 -1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.159 0.176 -1.668 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.739 -2.291 0.809 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -13.487 -1.193 -0.355 1.00 0.00 H new ATOM 222 N LYS A 14 -5.976 -3.328 -1.718 1.00 0.00 N ATOM 223 CA LYS A 14 -4.647 -3.148 -2.216 1.00 0.00 C ATOM 224 C LYS A 14 -4.281 -1.688 -2.157 1.00 0.00 C ATOM 225 O LYS A 14 -5.100 -0.811 -2.485 1.00 0.00 O ATOM 226 CB LYS A 14 -4.509 -3.729 -3.630 1.00 0.00 C ATOM 227 CG LYS A 14 -4.912 -5.202 -3.709 1.00 0.00 C ATOM 228 CD LYS A 14 -4.649 -5.799 -5.081 1.00 0.00 C ATOM 229 CE LYS A 14 -5.168 -7.235 -5.178 1.00 0.00 C ATOM 230 NZ LYS A 14 -4.579 -8.136 -4.152 1.00 0.00 N ATOM 0 H LYS A 14 -6.711 -3.103 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.945 -3.696 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.127 -3.151 -4.317 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.477 -3.621 -3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.361 -5.768 -2.957 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.971 -5.300 -3.469 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.129 -5.186 -5.844 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.579 -5.783 -5.286 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.253 -7.231 -5.071 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.947 -7.629 -6.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.563 -9.111 -4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.608 -7.830 -3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.153 -8.098 -3.286 1.00 0.00 H new ATOM 244 N CYS A 15 -3.072 -1.432 -1.745 1.00 0.00 N ATOM 245 CA CYS A 15 -2.599 -0.102 -1.491 1.00 0.00 C ATOM 246 C CYS A 15 -2.473 0.722 -2.756 1.00 0.00 C ATOM 247 O CYS A 15 -1.607 0.479 -3.614 1.00 0.00 O ATOM 248 CB CYS A 15 -1.322 -0.167 -0.677 1.00 0.00 C ATOM 249 SG CYS A 15 -1.595 -1.101 0.861 1.00 0.00 S ATOM 0 H CYS A 15 -2.375 -2.156 -1.573 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.343 0.430 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.534 -0.641 -1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.982 0.841 -0.442 1.00 0.00 H new ATOM 254 N CYS A 16 -3.359 1.690 -2.850 1.00 0.00 N ATOM 255 CA CYS A 16 -3.511 2.550 -4.015 1.00 0.00 C ATOM 256 C CYS A 16 -2.255 3.400 -4.222 1.00 0.00 C ATOM 257 O CYS A 16 -1.495 3.603 -3.274 1.00 0.00 O ATOM 258 CB CYS A 16 -4.770 3.417 -3.830 1.00 0.00 C ATOM 259 SG CYS A 16 -6.273 2.420 -3.448 1.00 0.00 S ATOM 0 H CYS A 16 -4.014 1.911 -2.100 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.634 1.946 -4.914 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.599 4.131 -3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.944 3.995 -4.737 1.00 0.00 H new ATOM 264 N GLU A 17 -2.045 3.876 -5.468 1.00 0.00 N ATOM 265 CA GLU A 17 -0.861 4.647 -5.900 1.00 0.00 C ATOM 266 C GLU A 17 0.348 3.749 -6.116 1.00 0.00 C ATOM 267 O GLU A 17 1.479 4.227 -6.311 1.00 0.00 O ATOM 268 CB GLU A 17 -0.536 5.764 -4.937 1.00 0.00 C ATOM 269 CG GLU A 17 -1.493 6.938 -4.971 1.00 0.00 C ATOM 270 CD GLU A 17 -1.525 7.617 -6.306 1.00 0.00 C ATOM 271 OE1 GLU A 17 -2.341 7.228 -7.170 1.00 0.00 O ATOM 272 OE2 GLU A 17 -0.744 8.561 -6.529 1.00 0.00 O ATOM 0 H GLU A 17 -2.715 3.730 -6.223 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.115 5.100 -6.858 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.519 5.358 -3.926 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.469 6.128 -5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.496 6.592 -4.719 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.204 7.660 -4.207 1.00 0.00 H new ATOM 279 N GLY A 18 0.093 2.462 -6.117 1.00 0.00 N ATOM 280 CA GLY A 18 1.121 1.471 -6.319 1.00 0.00 C ATOM 281 C GLY A 18 2.022 1.353 -5.121 1.00 0.00 C ATOM 282 O GLY A 18 3.252 1.315 -5.254 1.00 0.00 O ATOM 0 H GLY A 18 -0.839 2.072 -5.977 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.660 0.505 -6.524 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.713 1.734 -7.195 1.00 0.00 H new ATOM 286 N MET A 19 1.427 1.282 -3.960 1.00 0.00 N ATOM 287 CA MET A 19 2.180 1.239 -2.726 1.00 0.00 C ATOM 288 C MET A 19 2.373 -0.191 -2.291 1.00 0.00 C ATOM 289 O MET A 19 1.510 -1.029 -2.530 1.00 0.00 O ATOM 290 CB MET A 19 1.468 2.022 -1.635 1.00 0.00 C ATOM 291 CG MET A 19 1.361 3.502 -1.908 1.00 0.00 C ATOM 292 SD MET A 19 0.535 4.376 -0.582 1.00 0.00 S ATOM 293 CE MET A 19 0.590 6.041 -1.213 1.00 0.00 C ATOM 0 H MET A 19 0.415 1.252 -3.839 1.00 0.00 H new ATOM 0 HA MET A 19 3.154 1.696 -2.899 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.466 1.614 -1.505 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.996 1.875 -0.693 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.359 3.917 -2.048 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.817 3.660 -2.839 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.284 6.633 -0.616 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.924 6.026 -2.250 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.405 6.484 -1.159 1.00 0.00 H new ATOM 303 N VAL A 20 3.493 -0.470 -1.661 1.00 0.00 N ATOM 304 CA VAL A 20 3.831 -1.838 -1.258 1.00 0.00 C ATOM 305 C VAL A 20 3.089 -2.297 0.002 1.00 0.00 C ATOM 306 O VAL A 20 3.136 -1.637 1.031 1.00 0.00 O ATOM 307 CB VAL A 20 5.368 -2.050 -1.095 1.00 0.00 C ATOM 308 CG1 VAL A 20 6.061 -1.929 -2.438 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.974 -1.052 -0.104 1.00 0.00 C ATOM 0 H VAL A 20 4.194 0.228 -1.411 1.00 0.00 H new ATOM 0 HA VAL A 20 3.490 -2.467 -2.080 1.00 0.00 H new ATOM 0 HB VAL A 20 5.521 -3.053 -0.698 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.133 -2.079 -2.309 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.668 -2.684 -3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.881 -0.937 -2.852 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.046 -1.231 -0.017 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.803 -0.036 -0.460 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.505 -1.178 0.872 1.00 0.00 H new ATOM 319 N CYS A 21 2.407 -3.426 -0.107 1.00 0.00 N ATOM 320 CA CYS A 21 1.668 -4.035 1.005 1.00 0.00 C ATOM 321 C CYS A 21 2.655 -4.621 1.978 1.00 0.00 C ATOM 322 O CYS A 21 3.305 -5.638 1.696 1.00 0.00 O ATOM 323 CB CYS A 21 0.775 -5.149 0.487 1.00 0.00 C ATOM 324 SG CYS A 21 -0.241 -6.041 1.746 1.00 0.00 S ATOM 0 H CYS A 21 2.346 -3.957 -0.976 1.00 0.00 H new ATOM 0 HA CYS A 21 1.055 -3.276 1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.101 -4.728 -0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.402 -5.879 -0.025 1.00 0.00 H new ATOM 329 N ARG A 22 2.812 -3.957 3.075 1.00 0.00 N ATOM 330 CA ARG A 22 3.737 -4.307 4.093 1.00 0.00 C ATOM 331 C ARG A 22 3.134 -3.892 5.421 1.00 0.00 C ATOM 332 O ARG A 22 1.905 -3.877 5.561 1.00 0.00 O ATOM 333 CB ARG A 22 5.014 -3.532 3.818 1.00 0.00 C ATOM 334 CG ARG A 22 5.883 -4.070 2.706 1.00 0.00 C ATOM 335 CD ARG A 22 6.370 -5.473 3.002 1.00 0.00 C ATOM 336 NE ARG A 22 7.261 -5.972 1.956 1.00 0.00 N ATOM 337 CZ ARG A 22 8.141 -6.962 2.114 1.00 0.00 C ATOM 338 NH1 ARG A 22 8.278 -7.554 3.294 1.00 0.00 N ATOM 339 NH2 ARG A 22 8.884 -7.351 1.097 1.00 0.00 N ATOM 0 H ARG A 22 2.273 -3.119 3.293 1.00 0.00 H new ATOM 0 HA ARG A 22 3.953 -5.375 4.116 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.747 -2.502 3.579 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.604 -3.504 4.734 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.320 -4.070 1.772 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.739 -3.411 2.562 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.892 -5.482 3.959 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.515 -6.141 3.100 1.00 0.00 H new ATOM 0 HE ARG A 22 7.206 -5.531 1.038 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.709 -7.252 4.085 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.952 -8.311 3.410 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.786 -6.895 0.190 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.557 -8.108 1.217 1.00 0.00 H new ATOM 353 N LEU A 23 3.977 -3.561 6.387 1.00 0.00 N ATOM 354 CA LEU A 23 3.507 -3.070 7.684 1.00 0.00 C ATOM 355 C LEU A 23 2.771 -1.764 7.441 1.00 0.00 C ATOM 356 O LEU A 23 1.695 -1.514 7.996 1.00 0.00 O ATOM 357 CB LEU A 23 4.663 -2.832 8.698 1.00 0.00 C ATOM 358 CG LEU A 23 5.521 -4.043 9.144 1.00 0.00 C ATOM 359 CD1 LEU A 23 6.410 -4.578 8.023 1.00 0.00 C ATOM 360 CD2 LEU A 23 6.362 -3.674 10.355 1.00 0.00 C ATOM 0 H LEU A 23 4.992 -3.622 6.302 1.00 0.00 H new ATOM 0 HA LEU A 23 2.859 -3.828 8.125 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.336 -2.092 8.265 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.231 -2.385 9.593 1.00 0.00 H new ATOM 0 HG LEU A 23 4.831 -4.843 9.411 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.989 -5.425 8.391 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.788 -4.899 7.187 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.088 -3.792 7.690 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.960 -4.533 10.658 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.022 -2.844 10.101 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.708 -3.379 11.176 1.00 0.00 H new ATOM 372 N TRP A 24 3.362 -0.965 6.582 1.00 0.00 N ATOM 373 CA TRP A 24 2.810 0.270 6.111 1.00 0.00 C ATOM 374 C TRP A 24 3.037 0.373 4.633 1.00 0.00 C ATOM 375 O TRP A 24 4.177 0.250 4.161 1.00 0.00 O ATOM 376 CB TRP A 24 3.443 1.496 6.775 1.00 0.00 C ATOM 377 CG TRP A 24 2.966 1.795 8.152 1.00 0.00 C ATOM 378 CD1 TRP A 24 1.765 2.337 8.499 1.00 0.00 C ATOM 379 CD2 TRP A 24 3.693 1.621 9.362 1.00 0.00 C ATOM 380 NE1 TRP A 24 1.693 2.490 9.859 1.00 0.00 N ATOM 381 CE2 TRP A 24 2.870 2.061 10.414 1.00 0.00 C ATOM 382 CE3 TRP A 24 4.957 1.126 9.659 1.00 0.00 C ATOM 383 CZ2 TRP A 24 3.277 2.022 11.737 1.00 0.00 C ATOM 384 CZ3 TRP A 24 5.362 1.088 10.977 1.00 0.00 C ATOM 385 CH2 TRP A 24 4.523 1.534 12.000 1.00 0.00 C ATOM 0 H TRP A 24 4.277 -1.172 6.181 1.00 0.00 H new ATOM 0 HA TRP A 24 1.749 0.262 6.361 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.523 1.354 6.806 1.00 0.00 H new ATOM 0 HB3 TRP A 24 3.254 2.366 6.147 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.984 2.607 7.804 1.00 0.00 H new ATOM 0 HE1 TRP A 24 0.895 2.862 10.373 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.610 0.778 8.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.631 2.366 12.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 6.343 0.708 11.221 1.00 0.00 H new ATOM 0 HH2 TRP A 24 4.868 1.492 13.022 1.00 0.00 H new ATOM 396 N CYS A 25 1.984 0.554 3.911 1.00 0.00 N ATOM 397 CA CYS A 25 2.074 0.789 2.502 1.00 0.00 C ATOM 398 C CYS A 25 2.565 2.177 2.268 1.00 0.00 C ATOM 399 O CYS A 25 2.031 3.118 2.835 1.00 0.00 O ATOM 400 CB CYS A 25 0.730 0.586 1.826 1.00 0.00 C ATOM 401 SG CYS A 25 0.158 -1.128 1.867 1.00 0.00 S ATOM 0 H CYS A 25 1.032 0.544 4.278 1.00 0.00 H new ATOM 0 HA CYS A 25 2.774 0.073 2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.012 1.221 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.800 0.913 0.789 1.00 0.00 H new ATOM 406 N LYS A 26 3.621 2.285 1.502 1.00 0.00 N ATOM 407 CA LYS A 26 4.215 3.549 1.134 1.00 0.00 C ATOM 408 C LYS A 26 4.565 3.480 -0.329 1.00 0.00 C ATOM 409 O LYS A 26 4.563 2.372 -0.917 1.00 0.00 O ATOM 410 CB LYS A 26 5.477 3.831 1.962 1.00 0.00 C ATOM 411 CG LYS A 26 5.226 4.011 3.454 1.00 0.00 C ATOM 412 CD LYS A 26 6.524 4.118 4.242 1.00 0.00 C ATOM 413 CE LYS A 26 7.349 5.328 3.838 1.00 0.00 C ATOM 414 NZ LYS A 26 8.599 5.420 4.612 1.00 0.00 N ATOM 0 H LYS A 26 4.104 1.478 1.107 1.00 0.00 H new ATOM 0 HA LYS A 26 3.510 4.357 1.329 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.180 3.010 1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.956 4.731 1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.629 4.909 3.615 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.643 3.169 3.828 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.296 4.176 5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.113 3.213 4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.583 5.270 2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.762 6.234 3.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.135 6.258 4.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.375 5.501 5.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 9.171 4.566 4.451 1.00 0.00 H new