USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 219 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 Set 1.1: A 10 CYS SG : rot -147:sc= -1.5! USER MOD Set 1.2: A 15 CYS SG : rot 140:sc= -2.17! USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.126 K(o=-5.7,f=-7.9) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -2.13! K(o=-5.7!,f=-6.9) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -2.25! C(o=-2.3!,f=-6!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.199 USER MOD Single : A 22 SER OG : rot 180:sc= 0.138 USER MOD Single : A 24 HIS : no HD1:sc= -0.745 X(o=-0.75,f=-0.46) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 5.799 -3.718 -0.626 1.00 0.00 N ATOM 62 CA LYS A 6 4.625 -4.517 -0.928 1.00 0.00 C ATOM 63 C LYS A 6 4.108 -4.208 -2.323 1.00 0.00 C ATOM 64 O LYS A 6 4.266 -3.090 -2.817 1.00 0.00 O ATOM 65 CB LYS A 6 3.533 -4.241 0.105 1.00 0.00 C ATOM 66 CG LYS A 6 3.963 -4.516 1.533 1.00 0.00 C ATOM 67 CD LYS A 6 3.677 -5.951 1.930 1.00 0.00 C ATOM 68 CE LYS A 6 4.865 -6.569 2.640 1.00 0.00 C ATOM 69 NZ LYS A 6 4.836 -6.305 4.101 1.00 0.00 N ATOM 0 HA LYS A 6 4.903 -5.570 -0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.222 -3.200 0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.662 -4.853 -0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.029 -4.313 1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.441 -3.839 2.209 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.803 -5.984 2.581 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.436 -6.536 1.042 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.873 -7.645 2.466 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.788 -6.171 2.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.665 -6.744 4.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.855 -5.279 4.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.968 -6.707 4.509 1.00 0.00 H new ATOM 83 N PRO A 7 3.371 -5.152 -2.925 1.00 0.00 N ATOM 84 CA PRO A 7 2.693 -4.911 -4.188 1.00 0.00 C ATOM 85 C PRO A 7 1.574 -3.900 -3.994 1.00 0.00 C ATOM 86 O PRO A 7 1.259 -3.110 -4.883 1.00 0.00 O ATOM 87 CB PRO A 7 2.117 -6.272 -4.591 1.00 0.00 C ATOM 88 CG PRO A 7 2.509 -7.246 -3.527 1.00 0.00 C ATOM 89 CD PRO A 7 3.029 -6.461 -2.354 1.00 0.00 C ATOM 0 HA PRO A 7 3.362 -4.507 -4.948 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.032 -6.219 -4.684 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.506 -6.583 -5.561 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.654 -7.853 -3.231 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.273 -7.930 -3.898 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.277 -6.370 -1.570 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.900 -6.941 -1.907 1.00 0.00 H new ATOM 97 N PHE A 8 1.045 -3.871 -2.779 1.00 0.00 N ATOM 98 CA PHE A 8 0.017 -2.918 -2.410 1.00 0.00 C ATOM 99 C PHE A 8 0.665 -1.701 -1.764 1.00 0.00 C ATOM 100 O PHE A 8 0.333 -1.318 -0.644 1.00 0.00 O ATOM 101 CB PHE A 8 -0.995 -3.542 -1.442 1.00 0.00 C ATOM 102 CG PHE A 8 -1.659 -4.812 -1.917 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.360 -5.380 -3.144 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.582 -5.442 -1.105 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.971 -6.548 -3.552 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.196 -6.611 -1.505 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.892 -7.167 -2.730 1.00 0.00 C ATOM 0 H PHE A 8 1.317 -4.505 -2.028 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.517 -2.619 -3.312 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.488 -3.750 -0.500 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.770 -2.805 -1.231 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.639 -4.902 -3.790 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.826 -5.014 -0.144 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.729 -6.978 -4.513 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.915 -7.091 -0.858 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.372 -8.082 -3.045 1.00 0.00 H new ATOM 117 N GLN A 9 1.633 -1.131 -2.461 1.00 0.00 N ATOM 118 CA GLN A 9 2.327 0.043 -1.974 1.00 0.00 C ATOM 119 C GLN A 9 1.463 1.276 -2.208 1.00 0.00 C ATOM 120 O GLN A 9 0.988 1.512 -3.325 1.00 0.00 O ATOM 121 CB GLN A 9 3.678 0.197 -2.679 1.00 0.00 C ATOM 122 CG GLN A 9 4.602 1.204 -2.015 1.00 0.00 C ATOM 123 CD GLN A 9 5.634 0.553 -1.114 1.00 0.00 C ATOM 124 OE1 GLN A 9 5.696 -0.671 -0.993 1.00 0.00 O ATOM 125 NE2 GLN A 9 6.455 1.369 -0.467 1.00 0.00 N ATOM 0 H GLN A 9 1.955 -1.466 -3.369 1.00 0.00 H new ATOM 0 HA GLN A 9 2.512 -0.068 -0.906 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.174 -0.773 -2.710 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.506 0.500 -3.712 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.112 1.784 -2.784 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.007 1.905 -1.430 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.374 2.378 -0.592 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.167 0.988 0.155 1.00 0.00 H new ATOM 134 N CYS A 10 1.256 2.048 -1.154 1.00 0.00 N ATOM 135 CA CYS A 10 0.483 3.270 -1.241 1.00 0.00 C ATOM 136 C CYS A 10 1.232 4.288 -2.089 1.00 0.00 C ATOM 137 O CYS A 10 2.430 4.505 -1.903 1.00 0.00 O ATOM 138 CB CYS A 10 0.206 3.835 0.158 1.00 0.00 C ATOM 139 SG CYS A 10 -0.540 5.496 0.155 1.00 0.00 S ATOM 0 H CYS A 10 1.617 1.845 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.475 3.050 -1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.457 3.152 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.142 3.870 0.716 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.123 6.161 1.191 1.00 0.00 H new ATOM 144 N THR A 11 0.545 4.841 -3.074 1.00 0.00 N ATOM 145 CA THR A 11 1.166 5.750 -4.018 1.00 0.00 C ATOM 146 C THR A 11 1.147 7.195 -3.524 1.00 0.00 C ATOM 147 O THR A 11 1.429 8.115 -4.291 1.00 0.00 O ATOM 148 CB THR A 11 0.464 5.668 -5.383 1.00 0.00 C ATOM 149 OG1 THR A 11 -0.801 4.997 -5.242 1.00 0.00 O ATOM 150 CG2 THR A 11 1.331 4.923 -6.387 1.00 0.00 C ATOM 0 H THR A 11 -0.448 4.674 -3.240 1.00 0.00 H new ATOM 0 HA THR A 11 2.207 5.442 -4.118 1.00 0.00 H new ATOM 0 HB THR A 11 0.299 6.681 -5.749 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.245 4.949 -6.114 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.817 4.875 -7.347 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.279 5.447 -6.509 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.519 3.912 -6.026 1.00 0.00 H new ATOM 158 N TRP A 12 0.873 7.402 -2.240 1.00 0.00 N ATOM 159 CA TRP A 12 0.889 8.747 -1.694 1.00 0.00 C ATOM 160 C TRP A 12 2.331 9.206 -1.488 1.00 0.00 C ATOM 161 O TRP A 12 3.158 8.454 -0.979 1.00 0.00 O ATOM 162 CB TRP A 12 0.106 8.805 -0.383 1.00 0.00 C ATOM 163 CG TRP A 12 -0.734 10.037 -0.251 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.452 11.137 0.501 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.991 10.296 -0.888 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.451 12.072 0.367 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.409 11.577 -0.480 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.802 9.571 -1.763 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.602 12.148 -0.919 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.987 10.135 -2.197 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.377 11.413 -1.776 1.00 0.00 C ATOM 0 H TRP A 12 0.641 6.668 -1.571 1.00 0.00 H new ATOM 0 HA TRP A 12 0.406 9.421 -2.401 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.535 7.927 -0.311 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.805 8.758 0.452 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.429 11.257 1.114 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.476 12.984 0.823 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.509 8.586 -2.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.904 13.133 -0.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.623 9.581 -2.872 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.308 11.827 -2.135 1.00 0.00 H new ATOM 182 N PRO A 13 2.683 10.387 -2.019 1.00 0.00 N ATOM 183 CA PRO A 13 4.069 10.882 -2.023 1.00 0.00 C ATOM 184 C PRO A 13 4.652 11.056 -0.621 1.00 0.00 C ATOM 185 O PRO A 13 5.745 10.569 -0.321 1.00 0.00 O ATOM 186 CB PRO A 13 3.960 12.235 -2.726 1.00 0.00 C ATOM 187 CG PRO A 13 2.726 12.138 -3.554 1.00 0.00 C ATOM 188 CD PRO A 13 1.781 11.267 -2.782 1.00 0.00 C ATOM 0 HA PRO A 13 4.741 10.177 -2.513 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.889 13.050 -2.006 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.836 12.431 -3.344 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.294 13.124 -3.729 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.944 11.708 -4.531 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.139 11.853 -2.125 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.127 10.698 -3.443 1.00 0.00 H new ATOM 196 N ASP A 14 3.936 11.787 0.221 1.00 0.00 N ATOM 197 CA ASP A 14 4.397 12.072 1.577 1.00 0.00 C ATOM 198 C ASP A 14 4.194 10.862 2.487 1.00 0.00 C ATOM 199 O ASP A 14 4.752 10.784 3.580 1.00 0.00 O ATOM 200 CB ASP A 14 3.650 13.291 2.136 1.00 0.00 C ATOM 201 CG ASP A 14 4.071 13.650 3.547 1.00 0.00 C ATOM 202 OD1 ASP A 14 5.288 13.745 3.809 1.00 0.00 O ATOM 203 OD2 ASP A 14 3.179 13.853 4.399 1.00 0.00 O ATOM 0 H ASP A 14 3.030 12.196 -0.010 1.00 0.00 H new ATOM 0 HA ASP A 14 5.464 12.292 1.541 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.823 14.146 1.483 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.579 13.091 2.123 1.00 0.00 H new ATOM 208 N CYS A 15 3.387 9.918 2.027 1.00 0.00 N ATOM 209 CA CYS A 15 3.086 8.727 2.799 1.00 0.00 C ATOM 210 C CYS A 15 4.013 7.574 2.407 1.00 0.00 C ATOM 211 O CYS A 15 4.926 7.220 3.157 1.00 0.00 O ATOM 212 CB CYS A 15 1.621 8.353 2.579 1.00 0.00 C ATOM 213 SG CYS A 15 1.089 6.795 3.350 1.00 0.00 S ATOM 0 H CYS A 15 2.928 9.957 1.117 1.00 0.00 H new ATOM 0 HA CYS A 15 3.251 8.928 3.857 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.996 9.160 2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.437 8.289 1.507 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.101 6.943 3.851 1.00 0.00 H new ATOM 218 N ASP A 16 3.737 6.973 1.253 1.00 0.00 N ATOM 219 CA ASP A 16 4.489 5.821 0.753 1.00 0.00 C ATOM 220 C ASP A 16 4.391 4.666 1.731 1.00 0.00 C ATOM 221 O ASP A 16 5.371 4.279 2.369 1.00 0.00 O ATOM 222 CB ASP A 16 5.953 6.162 0.484 1.00 0.00 C ATOM 223 CG ASP A 16 6.558 5.284 -0.599 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.447 5.643 -1.794 1.00 0.00 O ATOM 225 OD2 ASP A 16 7.154 4.235 -0.269 1.00 0.00 O ATOM 0 H ASP A 16 2.983 7.271 0.634 1.00 0.00 H new ATOM 0 HA ASP A 16 4.043 5.529 -0.198 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.032 7.208 0.187 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.526 6.047 1.404 1.00 0.00 H new ATOM 230 N ARG A 17 3.189 4.144 1.864 1.00 0.00 N ATOM 231 CA ARG A 17 2.936 3.026 2.751 1.00 0.00 C ATOM 232 C ARG A 17 2.962 1.739 1.948 1.00 0.00 C ATOM 233 O ARG A 17 3.030 1.776 0.726 1.00 0.00 O ATOM 234 CB ARG A 17 1.583 3.204 3.444 1.00 0.00 C ATOM 235 CG ARG A 17 1.693 3.563 4.911 1.00 0.00 C ATOM 236 CD ARG A 17 2.719 4.657 5.134 1.00 0.00 C ATOM 237 NE ARG A 17 3.572 4.375 6.282 1.00 0.00 N ATOM 238 CZ ARG A 17 4.704 5.029 6.550 1.00 0.00 C ATOM 239 NH1 ARG A 17 5.130 5.989 5.735 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.417 4.719 7.628 1.00 0.00 N ATOM 0 H ARG A 17 2.365 4.479 1.365 1.00 0.00 H new ATOM 0 HA ARG A 17 3.708 2.982 3.519 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.021 3.983 2.929 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.011 2.281 3.347 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.722 3.891 5.281 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.971 2.679 5.484 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.335 4.765 4.241 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.209 5.608 5.286 1.00 0.00 H new ATOM 0 HE ARG A 17 3.286 3.632 6.920 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.591 6.227 4.902 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.996 6.487 5.942 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.100 3.979 8.254 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.282 5.221 7.829 1.00 0.00 H new ATOM 254 N SER A 18 2.940 0.607 2.616 1.00 0.00 N ATOM 255 CA SER A 18 2.958 -0.664 1.920 1.00 0.00 C ATOM 256 C SER A 18 2.087 -1.672 2.644 1.00 0.00 C ATOM 257 O SER A 18 2.169 -1.809 3.866 1.00 0.00 O ATOM 258 CB SER A 18 4.385 -1.181 1.792 1.00 0.00 C ATOM 259 OG SER A 18 5.216 -0.667 2.822 1.00 0.00 O ATOM 0 H SER A 18 2.910 0.538 3.633 1.00 0.00 H new ATOM 0 HA SER A 18 2.556 -0.518 0.917 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.384 -2.270 1.833 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.790 -0.899 0.820 1.00 0.00 H new ATOM 0 HG SER A 18 6.125 -1.018 2.715 1.00 0.00 H new ATOM 265 N PHE A 19 1.160 -2.265 1.915 1.00 0.00 N ATOM 266 CA PHE A 19 0.179 -3.134 2.533 1.00 0.00 C ATOM 267 C PHE A 19 0.197 -4.530 1.940 1.00 0.00 C ATOM 268 O PHE A 19 0.501 -4.721 0.765 1.00 0.00 O ATOM 269 CB PHE A 19 -1.225 -2.553 2.369 1.00 0.00 C ATOM 270 CG PHE A 19 -1.494 -1.361 3.232 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.028 -0.108 2.868 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.220 -1.491 4.401 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.278 0.994 3.652 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.475 -0.393 5.196 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.999 0.855 4.822 1.00 0.00 C ATOM 0 H PHE A 19 1.067 -2.162 0.905 1.00 0.00 H new ATOM 0 HA PHE A 19 0.441 -3.202 3.589 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.372 -2.274 1.326 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.957 -3.328 2.598 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.461 0.005 1.956 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.591 -2.462 4.695 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.912 1.965 3.354 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.044 -0.505 6.107 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.192 1.716 5.444 1.00 0.00 H new ATOM 285 N SER A 20 -0.259 -5.478 2.730 1.00 0.00 N ATOM 286 CA SER A 20 -0.496 -6.826 2.257 1.00 0.00 C ATOM 287 C SER A 20 -2.001 -7.033 2.101 1.00 0.00 C ATOM 288 O SER A 20 -2.462 -7.984 1.473 1.00 0.00 O ATOM 289 CB SER A 20 0.077 -7.831 3.253 1.00 0.00 C ATOM 290 OG SER A 20 0.380 -7.194 4.487 1.00 0.00 O ATOM 0 H SER A 20 -0.476 -5.337 3.717 1.00 0.00 H new ATOM 0 HA SER A 20 -0.006 -6.976 1.295 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.639 -8.636 3.419 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.978 -8.286 2.841 1.00 0.00 H new ATOM 0 HG SER A 20 0.745 -7.853 5.114 1.00 0.00 H new ATOM 296 N ARG A 21 -2.749 -6.120 2.711 1.00 0.00 N ATOM 297 CA ARG A 21 -4.210 -6.155 2.719 1.00 0.00 C ATOM 298 C ARG A 21 -4.785 -5.168 1.712 1.00 0.00 C ATOM 299 O ARG A 21 -4.509 -3.966 1.770 1.00 0.00 O ATOM 300 CB ARG A 21 -4.744 -5.841 4.123 1.00 0.00 C ATOM 301 CG ARG A 21 -3.784 -6.200 5.247 1.00 0.00 C ATOM 302 CD ARG A 21 -2.795 -5.080 5.517 1.00 0.00 C ATOM 303 NE ARG A 21 -2.487 -4.928 6.935 1.00 0.00 N ATOM 304 CZ ARG A 21 -1.616 -5.692 7.599 1.00 0.00 C ATOM 305 NH1 ARG A 21 -0.957 -6.667 6.981 1.00 0.00 N ATOM 306 NH2 ARG A 21 -1.395 -5.471 8.886 1.00 0.00 N ATOM 0 H ARG A 21 -2.356 -5.327 3.219 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.524 -7.159 2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.975 -4.777 4.183 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.680 -6.379 4.273 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.349 -6.414 6.154 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.242 -7.110 4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.873 -5.275 4.969 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.201 -4.143 5.135 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.967 -4.192 7.452 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.114 -6.839 5.988 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.294 -7.243 7.500 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.889 -4.719 9.367 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.730 -6.052 9.397 1.00 0.00 H new ATOM 320 N SER A 22 -5.568 -5.683 0.782 1.00 0.00 N ATOM 321 CA SER A 22 -6.135 -4.873 -0.284 1.00 0.00 C ATOM 322 C SER A 22 -7.282 -3.991 0.212 1.00 0.00 C ATOM 323 O SER A 22 -7.461 -2.875 -0.268 1.00 0.00 O ATOM 324 CB SER A 22 -6.625 -5.785 -1.406 1.00 0.00 C ATOM 325 OG SER A 22 -6.563 -7.148 -1.010 1.00 0.00 O ATOM 0 H SER A 22 -5.829 -6.668 0.743 1.00 0.00 H new ATOM 0 HA SER A 22 -5.353 -4.210 -0.654 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.650 -5.525 -1.671 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.016 -5.632 -2.297 1.00 0.00 H new ATOM 0 HG SER A 22 -6.883 -7.716 -1.742 1.00 0.00 H new ATOM 331 N ASP A 23 -8.025 -4.466 1.207 1.00 0.00 N ATOM 332 CA ASP A 23 -9.163 -3.704 1.736 1.00 0.00 C ATOM 333 C ASP A 23 -8.694 -2.721 2.795 1.00 0.00 C ATOM 334 O ASP A 23 -9.429 -1.840 3.230 1.00 0.00 O ATOM 335 CB ASP A 23 -10.216 -4.645 2.326 1.00 0.00 C ATOM 336 CG ASP A 23 -11.495 -3.924 2.715 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.184 -3.390 1.819 1.00 0.00 O ATOM 338 OD2 ASP A 23 -11.825 -3.897 3.919 1.00 0.00 O ATOM 0 H ASP A 23 -7.866 -5.365 1.663 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.614 -3.149 0.913 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.449 -5.424 1.600 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.802 -5.142 3.204 1.00 0.00 H new ATOM 343 N HIS A 24 -7.427 -2.832 3.131 1.00 0.00 N ATOM 344 CA HIS A 24 -6.884 -1.913 4.115 1.00 0.00 C ATOM 345 C HIS A 24 -6.212 -0.734 3.445 1.00 0.00 C ATOM 346 O HIS A 24 -6.490 0.411 3.777 1.00 0.00 O ATOM 347 CB HIS A 24 -5.941 -2.613 5.094 1.00 0.00 C ATOM 348 CG HIS A 24 -6.536 -2.689 6.466 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.842 -3.073 7.593 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.791 -2.414 6.876 1.00 0.00 C ATOM 351 CE1 HIS A 24 -6.650 -3.033 8.637 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.839 -2.636 8.227 1.00 0.00 N ATOM 0 H HIS A 24 -6.773 -3.520 2.757 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.721 -1.533 4.700 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.722 -3.618 4.735 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.993 -2.076 5.136 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.608 -2.080 6.254 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.383 -3.283 9.653 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.660 -2.514 8.819 1.00 0.00 H new ATOM 361 N LEU A 25 -5.412 -1.012 2.437 1.00 0.00 N ATOM 362 CA LEU A 25 -4.751 0.031 1.674 1.00 0.00 C ATOM 363 C LEU A 25 -5.729 0.756 0.758 1.00 0.00 C ATOM 364 O LEU A 25 -5.562 1.944 0.501 1.00 0.00 O ATOM 365 CB LEU A 25 -3.653 -0.602 0.820 1.00 0.00 C ATOM 366 CG LEU A 25 -3.361 0.105 -0.501 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.157 1.013 -0.347 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.142 -0.907 -1.614 1.00 0.00 C ATOM 0 H LEU A 25 -5.201 -1.959 2.123 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.333 0.755 2.373 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.734 -0.635 1.406 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.932 -1.634 0.606 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.222 0.716 -0.772 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.955 1.514 -1.294 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.360 1.759 0.422 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.289 0.420 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.935 -0.383 -2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.296 -1.547 -1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.037 -1.518 -1.732 1.00 0.00 H new ATOM 380 N ALA A 26 -6.816 0.099 0.385 1.00 0.00 N ATOM 381 CA ALA A 26 -7.844 0.753 -0.414 1.00 0.00 C ATOM 382 C ALA A 26 -8.580 1.810 0.404 1.00 0.00 C ATOM 383 O ALA A 26 -8.803 2.927 -0.067 1.00 0.00 O ATOM 384 CB ALA A 26 -8.824 -0.270 -0.967 1.00 0.00 C ATOM 0 H ALA A 26 -7.010 -0.875 0.618 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.355 1.251 -1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.584 0.238 -1.561 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.290 -0.983 -1.595 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.302 -0.799 -0.142 1.00 0.00 H new ATOM 390 N LEU A 27 -8.904 1.476 1.649 1.00 0.00 N ATOM 391 CA LEU A 27 -9.581 2.418 2.530 1.00 0.00 C ATOM 392 C LEU A 27 -8.589 3.441 3.067 1.00 0.00 C ATOM 393 O LEU A 27 -8.892 4.633 3.139 1.00 0.00 O ATOM 394 CB LEU A 27 -10.316 1.687 3.670 1.00 0.00 C ATOM 395 CG LEU A 27 -9.550 1.506 4.990 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.851 2.649 5.948 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.912 0.176 5.630 1.00 0.00 C ATOM 0 H LEU A 27 -8.710 0.566 2.068 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.337 2.950 1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.236 2.231 3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.606 0.700 3.308 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.482 1.513 4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.299 2.501 6.876 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.551 3.593 5.494 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.920 2.673 6.162 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.363 0.060 6.564 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.983 0.149 5.833 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.651 -0.637 4.952 1.00 0.00 H new ATOM 409 N HIS A 28 -7.374 2.981 3.342 1.00 0.00 N ATOM 410 CA HIS A 28 -6.295 3.854 3.786 1.00 0.00 C ATOM 411 C HIS A 28 -6.031 4.938 2.741 1.00 0.00 C ATOM 412 O HIS A 28 -5.697 6.078 3.073 1.00 0.00 O ATOM 413 CB HIS A 28 -5.031 3.014 4.040 1.00 0.00 C ATOM 414 CG HIS A 28 -3.740 3.775 3.997 1.00 0.00 C ATOM 415 ND1 HIS A 28 -3.136 4.316 5.100 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.944 4.091 2.945 1.00 0.00 C ATOM 417 CE1 HIS A 28 -2.018 4.932 4.692 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.852 4.834 3.385 1.00 0.00 N ATOM 0 H HIS A 28 -7.110 1.999 3.264 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.581 4.346 4.715 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.121 2.537 5.016 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.989 2.216 3.298 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.476 4.260 6.060 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.130 3.808 1.919 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.335 5.446 5.352 1.00 0.00 H new ATOM 426 N ARG A 29 -6.153 4.556 1.476 1.00 0.00 N ATOM 427 CA ARG A 29 -5.868 5.454 0.369 1.00 0.00 C ATOM 428 C ARG A 29 -7.037 6.389 0.080 1.00 0.00 C ATOM 429 O ARG A 29 -6.831 7.541 -0.299 1.00 0.00 O ATOM 430 CB ARG A 29 -5.502 4.647 -0.875 1.00 0.00 C ATOM 431 CG ARG A 29 -4.013 4.345 -0.964 1.00 0.00 C ATOM 432 CD ARG A 29 -3.505 4.434 -2.392 1.00 0.00 C ATOM 433 NE ARG A 29 -3.264 5.815 -2.817 1.00 0.00 N ATOM 434 CZ ARG A 29 -3.842 6.370 -3.885 1.00 0.00 C ATOM 435 NH1 ARG A 29 -4.797 5.716 -4.540 1.00 0.00 N ATOM 436 NH2 ARG A 29 -3.484 7.581 -4.292 1.00 0.00 N ATOM 0 H ARG A 29 -6.450 3.622 1.192 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.021 6.078 0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.059 3.710 -0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.810 5.198 -1.764 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.462 5.046 -0.338 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.820 3.347 -0.571 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.581 3.863 -2.482 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.231 3.973 -3.062 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.620 6.383 -2.267 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.088 4.790 -4.226 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.238 6.140 -5.356 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.762 8.096 -3.788 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.931 7.997 -5.109 1.00 0.00 H new ATOM 450 N LYS A 30 -8.257 5.930 0.323 1.00 0.00 N ATOM 451 CA LYS A 30 -9.421 6.782 0.135 1.00 0.00 C ATOM 452 C LYS A 30 -9.519 7.790 1.278 1.00 0.00 C ATOM 453 O LYS A 30 -9.937 8.931 1.086 1.00 0.00 O ATOM 454 CB LYS A 30 -10.690 5.925 0.016 1.00 0.00 C ATOM 455 CG LYS A 30 -11.686 6.089 1.151 1.00 0.00 C ATOM 456 CD LYS A 30 -11.926 4.766 1.851 1.00 0.00 C ATOM 457 CE LYS A 30 -13.392 4.367 1.819 1.00 0.00 C ATOM 458 NZ LYS A 30 -13.721 3.550 0.623 1.00 0.00 N ATOM 0 H LYS A 30 -8.464 4.985 0.646 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.316 7.343 -0.794 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.188 6.169 -0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.398 4.877 -0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.312 6.822 1.866 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.628 6.476 0.762 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.328 3.989 1.375 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.591 4.837 2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.634 3.804 2.720 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -14.012 5.264 1.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.730 3.300 0.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.515 4.096 -0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.149 2.682 0.628 1.00 0.00 H new ATOM 472 N ARG A 31 -9.033 7.391 2.446 1.00 0.00 N ATOM 473 CA ARG A 31 -9.006 8.268 3.608 1.00 0.00 C ATOM 474 C ARG A 31 -8.005 9.402 3.410 1.00 0.00 C ATOM 475 O ARG A 31 -8.117 10.461 4.028 1.00 0.00 O ATOM 476 CB ARG A 31 -8.650 7.474 4.862 1.00 0.00 C ATOM 477 CG ARG A 31 -9.832 6.736 5.469 1.00 0.00 C ATOM 478 CD ARG A 31 -10.607 7.621 6.430 1.00 0.00 C ATOM 479 NE ARG A 31 -9.863 7.876 7.662 1.00 0.00 N ATOM 480 CZ ARG A 31 -10.027 7.178 8.787 1.00 0.00 C ATOM 481 NH1 ARG A 31 -10.916 6.194 8.837 1.00 0.00 N ATOM 482 NH2 ARG A 31 -9.323 7.486 9.867 1.00 0.00 N ATOM 0 H ARG A 31 -8.650 6.460 2.614 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.999 8.700 3.729 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.869 6.754 4.617 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.235 8.153 5.607 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.494 6.392 4.675 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.478 5.849 5.995 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.838 8.569 5.944 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.558 7.147 6.673 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.178 8.632 7.662 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.476 5.970 8.014 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.040 5.662 9.698 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.656 8.257 9.838 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.449 6.952 10.727 1.00 0.00 H new ATOM 496 N HIS A 32 -7.056 9.188 2.504 1.00 0.00 N ATOM 497 CA HIS A 32 -6.049 10.185 2.177 1.00 0.00 C ATOM 498 C HIS A 32 -6.684 11.411 1.543 1.00 0.00 C ATOM 499 O HIS A 32 -6.154 12.518 1.625 1.00 0.00 O ATOM 500 CB HIS A 32 -5.054 9.600 1.191 1.00 0.00 C ATOM 501 CG HIS A 32 -3.839 8.998 1.808 1.00 0.00 C ATOM 502 ND1 HIS A 32 -2.967 9.669 2.638 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.332 7.757 1.654 1.00 0.00 C ATOM 504 CE1 HIS A 32 -1.973 8.822 2.946 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.155 7.650 2.369 1.00 0.00 N ATOM 0 H HIS A 32 -6.966 8.319 1.978 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.549 10.475 3.101 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.558 8.837 0.598 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.743 10.385 0.502 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.777 6.970 1.064 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.135 9.067 3.582 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.550 6.832 2.437 1.00 0.00 H new