USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 238 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 30 LYS NZ :NH3+ -162:sc= -3.07! (180deg=-3.3) USER MOD Set 1.2: A 31 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.343 USER MOD Single : A 13 THR OG1 : rot 152:sc= 0.665 USER MOD Single : A 16 GLN : amide:sc= -0.825 X(o=-0.82,f=-0.38) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -5.82! C(o=-5.8!,f=-11!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 150:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 5 -5.736 -1.880 -1.775 1.00 0.00 N ATOM 112 CA ASP A 5 -5.272 -3.129 -2.373 1.00 0.00 C ATOM 113 C ASP A 5 -6.107 -3.508 -3.586 1.00 0.00 C ATOM 114 O ASP A 5 -7.099 -2.857 -3.912 1.00 0.00 O ATOM 115 CB ASP A 5 -5.346 -4.275 -1.355 1.00 0.00 C ATOM 116 CG ASP A 5 -3.985 -4.934 -1.200 1.00 0.00 C ATOM 117 OD1 ASP A 5 -2.996 -4.223 -1.225 1.00 0.00 O ATOM 118 OD2 ASP A 5 -3.953 -6.144 -1.055 1.00 0.00 O ATOM 0 HA ASP A 5 -4.239 -2.970 -2.683 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.684 -3.893 -0.392 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.079 -5.013 -1.681 1.00 0.00 H new ATOM 123 N THR A 6 -5.695 -4.592 -4.227 1.00 0.00 N ATOM 124 CA THR A 6 -6.389 -5.115 -5.390 1.00 0.00 C ATOM 125 C THR A 6 -6.334 -6.634 -5.346 1.00 0.00 C ATOM 126 O THR A 6 -6.592 -7.310 -6.343 1.00 0.00 O ATOM 127 CB THR A 6 -5.734 -4.608 -6.679 1.00 0.00 C ATOM 128 OG1 THR A 6 -4.400 -5.092 -6.754 1.00 0.00 O ATOM 129 CG2 THR A 6 -5.723 -3.079 -6.686 1.00 0.00 C ATOM 0 H THR A 6 -4.873 -5.131 -3.955 1.00 0.00 H new ATOM 0 HA THR A 6 -7.425 -4.776 -5.378 1.00 0.00 H new ATOM 0 HB THR A 6 -6.302 -4.968 -7.537 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.981 -4.770 -7.579 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.256 -2.723 -7.604 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.746 -2.708 -6.631 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.158 -2.715 -5.827 1.00 0.00 H new ATOM 137 N ILE A 7 -5.981 -7.162 -4.173 1.00 0.00 N ATOM 138 CA ILE A 7 -5.877 -8.603 -3.995 1.00 0.00 C ATOM 139 C ILE A 7 -6.272 -9.005 -2.578 1.00 0.00 C ATOM 140 O ILE A 7 -6.242 -8.191 -1.655 1.00 0.00 O ATOM 141 CB ILE A 7 -4.439 -9.055 -4.321 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.725 -9.668 -3.090 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.638 -7.859 -4.837 1.00 0.00 C ATOM 144 CD1 ILE A 7 -3.396 -8.598 -2.037 1.00 0.00 C ATOM 0 H ILE A 7 -5.765 -6.614 -3.340 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.567 -9.099 -4.677 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.499 -9.831 -5.084 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.359 -10.435 -2.645 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.806 -10.160 -3.409 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.621 -8.175 -5.068 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.110 -7.466 -5.738 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.612 -7.082 -4.073 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.896 -9.064 -1.188 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.741 -7.845 -2.475 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.318 -8.124 -1.699 1.00 0.00 H new ATOM 156 N PRO A 8 -6.641 -10.243 -2.402 1.00 0.00 N ATOM 157 CA PRO A 8 -7.042 -10.784 -1.074 1.00 0.00 C ATOM 158 C PRO A 8 -5.835 -10.973 -0.161 1.00 0.00 C ATOM 159 O PRO A 8 -4.749 -11.328 -0.620 1.00 0.00 O ATOM 160 CB PRO A 8 -7.691 -12.127 -1.409 1.00 0.00 C ATOM 161 CG PRO A 8 -7.092 -12.545 -2.711 1.00 0.00 C ATOM 162 CD PRO A 8 -6.728 -11.262 -3.460 1.00 0.00 C ATOM 0 HA PRO A 8 -7.711 -10.112 -0.535 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.492 -12.864 -0.631 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.774 -12.031 -1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.209 -13.163 -2.550 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.798 -13.143 -3.288 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.783 -11.366 -3.993 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.485 -11.004 -4.201 1.00 0.00 H new ATOM 170 N LYS A 9 -6.029 -10.731 1.128 1.00 0.00 N ATOM 171 CA LYS A 9 -4.941 -10.875 2.088 1.00 0.00 C ATOM 172 C LYS A 9 -4.305 -12.256 1.973 1.00 0.00 C ATOM 173 O LYS A 9 -3.255 -12.519 2.560 1.00 0.00 O ATOM 174 CB LYS A 9 -5.462 -10.677 3.514 1.00 0.00 C ATOM 175 CG LYS A 9 -6.689 -9.760 3.501 1.00 0.00 C ATOM 176 CD LYS A 9 -7.960 -10.610 3.531 1.00 0.00 C ATOM 177 CE LYS A 9 -9.181 -9.698 3.656 1.00 0.00 C ATOM 178 NZ LYS A 9 -10.348 -10.495 4.132 1.00 0.00 N ATOM 0 H LYS A 9 -6.919 -10.437 1.531 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.191 -10.116 1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.723 -11.641 3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.681 -10.244 4.139 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.666 -9.091 4.361 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.679 -9.133 2.609 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.031 -11.209 2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.925 -11.306 4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.972 -8.886 4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.407 -9.241 2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.179 -9.876 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.550 -11.255 3.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.129 -10.911 5.060 1.00 0.00 H new ATOM 192 N SER A 10 -4.951 -13.137 1.217 1.00 0.00 N ATOM 193 CA SER A 10 -4.442 -14.493 1.035 1.00 0.00 C ATOM 194 C SER A 10 -3.199 -14.492 0.149 1.00 0.00 C ATOM 195 O SER A 10 -2.708 -15.551 -0.244 1.00 0.00 O ATOM 196 CB SER A 10 -5.520 -15.372 0.399 1.00 0.00 C ATOM 197 OG SER A 10 -5.909 -14.805 -0.845 1.00 0.00 O ATOM 0 H SER A 10 -5.822 -12.940 0.723 1.00 0.00 H new ATOM 0 HA SER A 10 -4.173 -14.891 2.013 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.141 -16.383 0.249 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.381 -15.450 1.062 1.00 0.00 H new ATOM 0 HG SER A 10 -6.599 -15.365 -1.258 1.00 0.00 H new ATOM 203 N ARG A 11 -2.692 -13.303 -0.165 1.00 0.00 N ATOM 204 CA ARG A 11 -1.506 -13.196 -1.008 1.00 0.00 C ATOM 205 C ARG A 11 -0.438 -12.339 -0.336 1.00 0.00 C ATOM 206 O ARG A 11 0.667 -12.191 -0.858 1.00 0.00 O ATOM 207 CB ARG A 11 -1.879 -12.586 -2.360 1.00 0.00 C ATOM 208 CG ARG A 11 -1.771 -13.657 -3.448 1.00 0.00 C ATOM 209 CD ARG A 11 -0.295 -13.953 -3.723 1.00 0.00 C ATOM 210 NE ARG A 11 -0.126 -15.341 -4.135 1.00 0.00 N ATOM 211 CZ ARG A 11 -0.258 -15.698 -5.409 1.00 0.00 C ATOM 212 NH1 ARG A 11 -0.553 -14.800 -6.310 1.00 0.00 N ATOM 213 NH2 ARG A 11 -0.097 -16.945 -5.758 1.00 0.00 N ATOM 0 H ARG A 11 -3.078 -12.412 0.147 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.104 -14.198 -1.160 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.893 -12.189 -2.325 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.217 -11.751 -2.590 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.283 -14.566 -3.132 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.261 -13.316 -4.360 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.078 -13.287 -4.502 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.295 -13.758 -2.828 1.00 0.00 H new ATOM 0 HE ARG A 11 0.097 -16.049 -3.435 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.682 -13.826 -6.036 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.655 -15.073 -7.288 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.130 -17.647 -5.053 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.198 -17.218 -6.735 1.00 0.00 H new ATOM 227 N CYS A 12 -0.769 -11.783 0.821 1.00 0.00 N ATOM 228 CA CYS A 12 0.180 -10.949 1.548 1.00 0.00 C ATOM 229 C CYS A 12 0.710 -11.688 2.772 1.00 0.00 C ATOM 230 O CYS A 12 0.182 -11.543 3.874 1.00 0.00 O ATOM 231 CB CYS A 12 -0.492 -9.646 1.982 1.00 0.00 C ATOM 232 SG CYS A 12 -0.456 -8.467 0.609 1.00 0.00 S ATOM 0 H CYS A 12 -1.677 -11.892 1.273 1.00 0.00 H new ATOM 0 HA CYS A 12 1.016 -10.719 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.521 -9.838 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.022 -9.229 2.848 1.00 0.00 H new ATOM 237 N THR A 13 1.755 -12.481 2.568 1.00 0.00 N ATOM 238 CA THR A 13 2.351 -13.242 3.660 1.00 0.00 C ATOM 239 C THR A 13 3.415 -12.417 4.373 1.00 0.00 C ATOM 240 O THR A 13 3.882 -11.402 3.852 1.00 0.00 O ATOM 241 CB THR A 13 2.976 -14.527 3.114 1.00 0.00 C ATOM 242 OG1 THR A 13 4.258 -14.235 2.572 1.00 0.00 O ATOM 243 CG2 THR A 13 2.078 -15.111 2.022 1.00 0.00 C ATOM 0 H THR A 13 2.205 -12.614 1.662 1.00 0.00 H new ATOM 0 HA THR A 13 1.568 -13.492 4.375 1.00 0.00 H new ATOM 0 HB THR A 13 3.079 -15.253 3.921 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.829 -15.029 2.636 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.525 -16.026 1.634 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.096 -15.335 2.439 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.972 -14.388 1.213 1.00 0.00 H new ATOM 251 N ALA A 14 3.798 -12.859 5.565 1.00 0.00 N ATOM 252 CA ALA A 14 4.810 -12.155 6.344 1.00 0.00 C ATOM 253 C ALA A 14 6.148 -12.170 5.612 1.00 0.00 C ATOM 254 O ALA A 14 7.187 -11.848 6.190 1.00 0.00 O ATOM 255 CB ALA A 14 4.966 -12.811 7.716 1.00 0.00 C ATOM 0 H ALA A 14 3.426 -13.697 6.012 1.00 0.00 H new ATOM 0 HA ALA A 14 4.490 -11.121 6.475 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.724 -12.278 8.290 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.015 -12.773 8.248 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.270 -13.850 7.590 1.00 0.00 H new ATOM 261 N PHE A 15 6.114 -12.547 4.337 1.00 0.00 N ATOM 262 CA PHE A 15 7.328 -12.602 3.531 1.00 0.00 C ATOM 263 C PHE A 15 7.142 -11.805 2.239 1.00 0.00 C ATOM 264 O PHE A 15 8.017 -11.038 1.839 1.00 0.00 O ATOM 265 CB PHE A 15 7.674 -14.066 3.214 1.00 0.00 C ATOM 266 CG PHE A 15 8.077 -14.215 1.763 1.00 0.00 C ATOM 267 CD1 PHE A 15 9.395 -13.954 1.370 1.00 0.00 C ATOM 268 CD2 PHE A 15 7.129 -14.612 0.812 1.00 0.00 C ATOM 269 CE1 PHE A 15 9.766 -14.090 0.027 1.00 0.00 C ATOM 270 CE2 PHE A 15 7.499 -14.749 -0.530 1.00 0.00 C ATOM 271 CZ PHE A 15 8.817 -14.487 -0.924 1.00 0.00 C ATOM 0 H PHE A 15 5.264 -12.817 3.843 1.00 0.00 H new ATOM 0 HA PHE A 15 8.150 -12.158 4.093 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.486 -14.401 3.859 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.815 -14.703 3.426 1.00 0.00 H new ATOM 0 HD1 PHE A 15 10.126 -13.648 2.103 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.112 -14.812 1.115 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.783 -13.889 -0.276 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.768 -15.057 -1.263 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.102 -14.591 -1.961 1.00 0.00 H new ATOM 281 N GLN A 16 5.996 -11.999 1.594 1.00 0.00 N ATOM 282 CA GLN A 16 5.700 -11.302 0.348 1.00 0.00 C ATOM 283 C GLN A 16 5.750 -9.790 0.543 1.00 0.00 C ATOM 284 O GLN A 16 6.138 -9.051 -0.361 1.00 0.00 O ATOM 285 CB GLN A 16 4.309 -11.704 -0.142 1.00 0.00 C ATOM 286 CG GLN A 16 4.301 -11.776 -1.668 1.00 0.00 C ATOM 287 CD GLN A 16 5.109 -12.980 -2.141 1.00 0.00 C ATOM 288 OE1 GLN A 16 4.639 -14.115 -2.056 1.00 0.00 O ATOM 289 NE2 GLN A 16 6.301 -12.800 -2.640 1.00 0.00 N ATOM 0 H GLN A 16 5.260 -12.630 1.912 1.00 0.00 H new ATOM 0 HA GLN A 16 6.452 -11.581 -0.390 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.030 -12.670 0.279 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.569 -10.981 0.201 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.276 -11.851 -2.031 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.720 -10.860 -2.085 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.688 -11.859 -2.709 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.846 -13.600 -2.961 1.00 0.00 H new ATOM 298 N CYS A 17 5.344 -9.337 1.724 1.00 0.00 N ATOM 299 CA CYS A 17 5.336 -7.909 2.019 1.00 0.00 C ATOM 300 C CYS A 17 6.600 -7.490 2.766 1.00 0.00 C ATOM 301 O CYS A 17 6.649 -6.415 3.362 1.00 0.00 O ATOM 302 CB CYS A 17 4.109 -7.563 2.863 1.00 0.00 C ATOM 303 SG CYS A 17 4.430 -7.980 4.596 1.00 0.00 S ATOM 0 H CYS A 17 5.019 -9.932 2.486 1.00 0.00 H new ATOM 0 HA CYS A 17 5.301 -7.369 1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.878 -6.502 2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.239 -8.111 2.501 1.00 0.00 H new ATOM 308 N LYS A 18 7.622 -8.339 2.728 1.00 0.00 N ATOM 309 CA LYS A 18 8.876 -8.031 3.405 1.00 0.00 C ATOM 310 C LYS A 18 10.022 -7.940 2.402 1.00 0.00 C ATOM 311 O LYS A 18 11.018 -7.255 2.641 1.00 0.00 O ATOM 312 CB LYS A 18 9.191 -9.103 4.450 1.00 0.00 C ATOM 313 CG LYS A 18 10.177 -8.537 5.472 1.00 0.00 C ATOM 314 CD LYS A 18 10.471 -9.589 6.543 1.00 0.00 C ATOM 315 CE LYS A 18 11.842 -9.318 7.168 1.00 0.00 C ATOM 316 NZ LYS A 18 12.844 -10.265 6.602 1.00 0.00 N ATOM 0 H LYS A 18 7.608 -9.235 2.242 1.00 0.00 H new ATOM 0 HA LYS A 18 8.766 -7.067 3.901 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.275 -9.422 4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.615 -9.984 3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.101 -8.242 4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.763 -7.640 5.933 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.699 -9.565 7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.452 -10.586 6.103 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.146 -8.290 6.971 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.789 -9.433 8.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.775 -10.080 7.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.555 -11.242 6.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.902 -10.135 5.572 1.00 0.00 H new ATOM 330 N HIS A 19 9.875 -8.635 1.279 1.00 0.00 N ATOM 331 CA HIS A 19 10.906 -8.626 0.246 1.00 0.00 C ATOM 332 C HIS A 19 10.457 -7.803 -0.957 1.00 0.00 C ATOM 333 O HIS A 19 11.252 -7.081 -1.560 1.00 0.00 O ATOM 334 CB HIS A 19 11.211 -10.058 -0.194 1.00 0.00 C ATOM 335 CG HIS A 19 11.496 -10.900 1.019 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.724 -10.824 2.168 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.466 -11.837 1.281 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.238 -11.690 3.059 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.300 -12.334 2.570 1.00 0.00 N ATOM 0 H HIS A 19 9.059 -9.207 1.061 1.00 0.00 H new ATOM 0 HA HIS A 19 11.807 -8.173 0.660 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.366 -10.469 -0.746 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.067 -10.069 -0.868 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.240 -12.141 0.592 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.840 -11.846 4.051 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.868 -13.039 3.040 1.00 0.00 H new ATOM 348 N SER A 20 9.178 -7.916 -1.304 1.00 0.00 N ATOM 349 CA SER A 20 8.636 -7.177 -2.439 1.00 0.00 C ATOM 350 C SER A 20 7.980 -5.881 -1.972 1.00 0.00 C ATOM 351 O SER A 20 7.165 -5.882 -1.050 1.00 0.00 O ATOM 352 CB SER A 20 7.608 -8.035 -3.175 1.00 0.00 C ATOM 353 OG SER A 20 8.232 -9.230 -3.629 1.00 0.00 O ATOM 0 H SER A 20 8.503 -8.507 -0.820 1.00 0.00 H new ATOM 0 HA SER A 20 9.456 -6.932 -3.114 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.776 -8.274 -2.513 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.195 -7.483 -4.019 1.00 0.00 H new ATOM 0 HG SER A 20 7.575 -9.784 -4.100 1.00 0.00 H new ATOM 378 N LYS A 22 6.118 -3.925 -3.971 1.00 0.00 N ATOM 379 CA LYS A 22 4.800 -3.839 -4.594 1.00 0.00 C ATOM 380 C LYS A 22 3.758 -4.546 -3.737 1.00 0.00 C ATOM 381 O LYS A 22 2.569 -4.540 -4.052 1.00 0.00 O ATOM 382 CB LYS A 22 4.838 -4.471 -5.986 1.00 0.00 C ATOM 383 CG LYS A 22 5.740 -5.713 -5.950 1.00 0.00 C ATOM 384 CD LYS A 22 5.286 -6.738 -6.996 1.00 0.00 C ATOM 385 CE LYS A 22 6.086 -6.551 -8.287 1.00 0.00 C ATOM 386 NZ LYS A 22 7.365 -7.308 -8.194 1.00 0.00 N ATOM 0 HA LYS A 22 4.527 -2.788 -4.683 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.832 -4.746 -6.301 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.215 -3.753 -6.715 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.774 -5.424 -6.140 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.712 -6.161 -4.957 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.427 -7.749 -6.613 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.221 -6.619 -7.197 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.506 -6.901 -9.141 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.289 -5.493 -8.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.908 -7.181 -9.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.920 -6.954 -7.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.161 -8.319 -8.057 1.00 0.00 H new ATOM 400 N TYR A 23 4.212 -5.149 -2.648 1.00 0.00 N ATOM 401 CA TYR A 23 3.306 -5.845 -1.747 1.00 0.00 C ATOM 402 C TYR A 23 3.059 -5.003 -0.498 1.00 0.00 C ATOM 403 O TYR A 23 2.043 -5.159 0.168 1.00 0.00 O ATOM 404 CB TYR A 23 3.898 -7.202 -1.350 1.00 0.00 C ATOM 405 CG TYR A 23 3.455 -8.264 -2.333 1.00 0.00 C ATOM 406 CD1 TYR A 23 4.166 -8.456 -3.525 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.335 -9.059 -2.053 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.758 -9.440 -4.434 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.928 -10.043 -2.961 1.00 0.00 C ATOM 410 CZ TYR A 23 2.639 -10.233 -4.153 1.00 0.00 C ATOM 411 OH TYR A 23 2.239 -11.204 -5.048 1.00 0.00 O ATOM 0 H TYR A 23 5.193 -5.171 -2.369 1.00 0.00 H new ATOM 0 HA TYR A 23 2.358 -6.007 -2.260 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.986 -7.142 -1.331 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.576 -7.469 -0.343 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.029 -7.845 -3.743 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.785 -8.912 -1.135 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.307 -9.587 -5.352 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.066 -10.656 -2.743 1.00 0.00 H new ATOM 0 HH TYR A 23 1.812 -11.940 -4.562 1.00 0.00 H new ATOM 421 N ARG A 24 3.997 -4.108 -0.190 1.00 0.00 N ATOM 422 CA ARG A 24 3.873 -3.246 0.985 1.00 0.00 C ATOM 423 C ARG A 24 3.147 -1.946 0.646 1.00 0.00 C ATOM 424 O ARG A 24 2.629 -1.269 1.532 1.00 0.00 O ATOM 425 CB ARG A 24 5.264 -2.926 1.535 1.00 0.00 C ATOM 426 CG ARG A 24 5.903 -4.209 2.073 1.00 0.00 C ATOM 427 CD ARG A 24 7.266 -3.886 2.690 1.00 0.00 C ATOM 428 NE ARG A 24 8.324 -4.598 1.981 1.00 0.00 N ATOM 429 CZ ARG A 24 9.037 -4.000 1.030 1.00 0.00 C ATOM 430 NH1 ARG A 24 8.789 -2.759 0.709 1.00 0.00 N ATOM 431 NH2 ARG A 24 9.984 -4.654 0.412 1.00 0.00 N ATOM 0 H ARG A 24 4.847 -3.961 -0.735 1.00 0.00 H new ATOM 0 HA ARG A 24 3.288 -3.777 1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.888 -2.497 0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.192 -2.182 2.328 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.253 -4.665 2.820 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.020 -4.934 1.268 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.448 -2.812 2.645 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.272 -4.167 3.743 1.00 0.00 H new ATOM 0 HE ARG A 24 8.520 -5.570 2.218 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.048 -2.247 1.187 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.336 -2.302 -0.020 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.178 -5.625 0.658 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.530 -4.194 -0.317 1.00 0.00 H new ATOM 445 N LEU A 25 3.118 -1.594 -0.635 1.00 0.00 N ATOM 446 CA LEU A 25 2.455 -0.364 -1.056 1.00 0.00 C ATOM 447 C LEU A 25 1.475 -0.629 -2.194 1.00 0.00 C ATOM 448 O LEU A 25 1.194 0.257 -2.998 1.00 0.00 O ATOM 449 CB LEU A 25 3.501 0.666 -1.499 1.00 0.00 C ATOM 450 CG LEU A 25 4.044 0.290 -2.888 1.00 0.00 C ATOM 451 CD1 LEU A 25 3.485 1.229 -3.968 1.00 0.00 C ATOM 452 CD2 LEU A 25 5.569 0.398 -2.877 1.00 0.00 C ATOM 0 H LEU A 25 3.539 -2.134 -1.391 1.00 0.00 H new ATOM 0 HA LEU A 25 1.894 0.028 -0.208 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.056 1.661 -1.529 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.317 0.704 -0.777 1.00 0.00 H new ATOM 0 HG LEU A 25 3.735 -0.730 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.884 0.943 -4.941 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.398 1.156 -3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.776 2.255 -3.744 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.960 0.133 -3.859 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.860 1.420 -2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.977 -0.282 -2.129 1.00 0.00 H new ATOM 464 N SER A 26 0.951 -1.849 -2.262 1.00 0.00 N ATOM 465 CA SER A 26 0.004 -2.191 -3.317 1.00 0.00 C ATOM 466 C SER A 26 -0.869 -3.378 -2.924 1.00 0.00 C ATOM 467 O SER A 26 -2.092 -3.296 -2.983 1.00 0.00 O ATOM 468 CB SER A 26 0.755 -2.517 -4.606 1.00 0.00 C ATOM 469 OG SER A 26 0.465 -1.525 -5.582 1.00 0.00 O ATOM 0 H SER A 26 1.161 -2.606 -1.611 1.00 0.00 H new ATOM 0 HA SER A 26 -0.644 -1.328 -3.473 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.828 -2.554 -4.416 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.462 -3.501 -4.972 1.00 0.00 H new ATOM 0 HG SER A 26 0.947 -1.730 -6.410 1.00 0.00 H new ATOM 475 N PHE A 27 -0.237 -4.488 -2.550 1.00 0.00 N ATOM 476 CA PHE A 27 -0.990 -5.687 -2.176 1.00 0.00 C ATOM 477 C PHE A 27 -1.095 -5.850 -0.655 1.00 0.00 C ATOM 478 O PHE A 27 -1.993 -6.534 -0.166 1.00 0.00 O ATOM 479 CB PHE A 27 -0.342 -6.932 -2.789 1.00 0.00 C ATOM 480 CG PHE A 27 0.035 -6.673 -4.236 1.00 0.00 C ATOM 481 CD1 PHE A 27 -0.753 -5.836 -5.044 1.00 0.00 C ATOM 482 CD2 PHE A 27 1.171 -7.288 -4.776 1.00 0.00 C ATOM 483 CE1 PHE A 27 -0.398 -5.616 -6.380 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.524 -7.067 -6.111 1.00 0.00 C ATOM 485 CZ PHE A 27 0.738 -6.232 -6.914 1.00 0.00 C ATOM 0 H PHE A 27 0.777 -4.585 -2.497 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.001 -5.570 -2.567 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.545 -7.206 -2.219 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.031 -7.775 -2.731 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.633 -5.362 -4.634 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.777 -7.935 -4.159 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.002 -4.970 -6.999 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.403 -7.541 -6.523 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.009 -6.064 -7.946 1.00 0.00 H new ATOM 495 N CYS A 28 -0.194 -5.224 0.093 1.00 0.00 N ATOM 496 CA CYS A 28 -0.240 -5.323 1.549 1.00 0.00 C ATOM 497 C CYS A 28 -0.147 -3.941 2.178 1.00 0.00 C ATOM 498 O CYS A 28 0.667 -3.704 3.070 1.00 0.00 O ATOM 499 CB CYS A 28 0.896 -6.200 2.073 1.00 0.00 C ATOM 500 SG CYS A 28 1.286 -7.474 0.852 1.00 0.00 S ATOM 0 H CYS A 28 0.566 -4.651 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.191 -5.780 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.777 -5.591 2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.607 -6.662 3.017 1.00 0.00 H new ATOM 505 N ARG A 29 -0.995 -3.036 1.709 1.00 0.00 N ATOM 506 CA ARG A 29 -1.013 -1.677 2.232 1.00 0.00 C ATOM 507 C ARG A 29 -1.730 -1.650 3.580 1.00 0.00 C ATOM 508 O ARG A 29 -2.487 -0.726 3.878 1.00 0.00 O ATOM 509 CB ARG A 29 -1.705 -0.726 1.246 1.00 0.00 C ATOM 510 CG ARG A 29 -2.391 -1.523 0.132 1.00 0.00 C ATOM 511 CD ARG A 29 -3.565 -2.314 0.713 1.00 0.00 C ATOM 512 NE ARG A 29 -3.839 -1.876 2.075 1.00 0.00 N ATOM 513 CZ ARG A 29 -4.722 -0.917 2.323 1.00 0.00 C ATOM 514 NH1 ARG A 29 -5.435 -0.421 1.352 1.00 0.00 N ATOM 515 NH2 ARG A 29 -4.883 -0.479 3.539 1.00 0.00 N ATOM 0 H ARG A 29 -1.676 -3.217 0.971 1.00 0.00 H new ATOM 0 HA ARG A 29 0.015 -1.342 2.367 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.440 -0.117 1.772 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.974 -0.042 0.816 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.745 -0.848 -0.647 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.678 -2.202 -0.335 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.450 -2.174 0.093 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.335 -3.379 0.705 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.344 -2.314 2.852 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.315 -0.770 0.401 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.114 0.316 1.543 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.330 -0.873 4.300 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.562 0.258 3.730 1.00 0.00 H new ATOM 529 N LYS A 30 -1.490 -2.683 4.383 1.00 0.00 N ATOM 530 CA LYS A 30 -2.120 -2.792 5.696 1.00 0.00 C ATOM 531 C LYS A 30 -1.541 -3.967 6.475 1.00 0.00 C ATOM 532 O LYS A 30 -1.243 -3.851 7.664 1.00 0.00 O ATOM 533 CB LYS A 30 -3.635 -2.986 5.550 1.00 0.00 C ATOM 534 CG LYS A 30 -3.950 -3.846 4.317 1.00 0.00 C ATOM 535 CD LYS A 30 -4.640 -5.136 4.759 1.00 0.00 C ATOM 536 CE LYS A 30 -4.965 -5.989 3.529 1.00 0.00 C ATOM 537 NZ LYS A 30 -5.009 -7.427 3.918 1.00 0.00 N ATOM 0 H LYS A 30 -0.866 -3.455 4.149 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.922 -1.868 6.239 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.035 -3.463 6.445 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.125 -2.016 5.459 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.592 -3.295 3.630 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.032 -4.078 3.778 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.995 -5.691 5.440 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.554 -4.903 5.305 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.923 -5.686 3.106 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.212 -5.833 2.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.924 -8.019 3.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.223 -7.636 4.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.912 -7.631 4.393 1.00 0.00 H new ATOM 551 N THR A 31 -1.390 -5.100 5.799 1.00 0.00 N ATOM 552 CA THR A 31 -0.853 -6.297 6.439 1.00 0.00 C ATOM 553 C THR A 31 0.536 -6.027 7.003 1.00 0.00 C ATOM 554 O THR A 31 0.755 -6.134 8.210 1.00 0.00 O ATOM 555 CB THR A 31 -0.783 -7.447 5.433 1.00 0.00 C ATOM 556 OG1 THR A 31 -1.675 -7.189 4.357 1.00 0.00 O ATOM 557 CG2 THR A 31 -1.180 -8.752 6.126 1.00 0.00 C ATOM 0 H THR A 31 -1.630 -5.216 4.814 1.00 0.00 H new ATOM 0 HA THR A 31 -1.518 -6.574 7.257 1.00 0.00 H new ATOM 0 HB THR A 31 0.233 -7.535 5.048 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.630 -7.924 3.711 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.131 -9.573 5.411 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.496 -8.948 6.952 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.196 -8.665 6.510 1.00 0.00 H new ATOM 565 N CYS A 32 1.471 -5.676 6.128 1.00 0.00 N ATOM 566 CA CYS A 32 2.832 -5.392 6.562 1.00 0.00 C ATOM 567 C CYS A 32 2.849 -4.175 7.480 1.00 0.00 C ATOM 568 O CYS A 32 3.908 -3.627 7.785 1.00 0.00 O ATOM 569 CB CYS A 32 3.730 -5.136 5.348 1.00 0.00 C ATOM 570 SG CYS A 32 5.141 -6.267 5.395 1.00 0.00 S ATOM 0 H CYS A 32 1.314 -5.582 5.125 1.00 0.00 H new ATOM 0 HA CYS A 32 3.210 -6.256 7.109 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.165 -5.280 4.427 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.078 -4.103 5.350 1.00 0.00 H new ATOM 575 N GLY A 33 1.663 -3.757 7.914 1.00 0.00 N ATOM 576 CA GLY A 33 1.548 -2.602 8.794 1.00 0.00 C ATOM 577 C GLY A 33 2.237 -1.392 8.179 1.00 0.00 C ATOM 578 O GLY A 33 2.771 -0.541 8.888 1.00 0.00 O ATOM 0 H GLY A 33 0.776 -4.198 7.672 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.497 -2.377 8.973 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.995 -2.829 9.762 1.00 0.00 H new ATOM 582 N THR A 34 2.222 -1.323 6.851 1.00 0.00 N ATOM 583 CA THR A 34 2.854 -0.210 6.153 1.00 0.00 C ATOM 584 C THR A 34 1.986 1.043 6.247 1.00 0.00 C ATOM 585 O THR A 34 2.499 2.161 6.303 1.00 0.00 O ATOM 586 CB THR A 34 3.084 -0.574 4.685 1.00 0.00 C ATOM 587 OG1 THR A 34 3.715 0.514 4.026 1.00 0.00 O ATOM 588 CG2 THR A 34 1.746 -0.872 4.012 1.00 0.00 C ATOM 0 H THR A 34 1.785 -2.016 6.243 1.00 0.00 H new ATOM 0 HA THR A 34 3.815 -0.006 6.626 1.00 0.00 H new ATOM 0 HB THR A 34 3.720 -1.457 4.625 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.865 0.284 3.085 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.914 -1.131 2.967 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.262 -1.706 4.519 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.106 0.008 4.069 1.00 0.00 H new ATOM 596 N CYS A 35 0.671 0.849 6.263 1.00 0.00 N ATOM 597 CA CYS A 35 -0.257 1.971 6.351 1.00 0.00 C ATOM 598 C CYS A 35 -0.956 1.979 7.706 1.00 0.00 C ATOM 599 O CYS A 35 -0.888 1.001 8.451 1.00 0.00 O ATOM 600 CB CYS A 35 -1.296 1.871 5.232 1.00 0.00 C ATOM 601 SG CYS A 35 -2.724 2.910 5.629 1.00 0.00 S ATOM 0 H CYS A 35 0.226 -0.068 6.217 1.00 0.00 H new ATOM 0 HA CYS A 35 0.304 2.899 6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.857 2.187 4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.611 0.835 5.107 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.602 2.823 4.675 1.00 0.00 H new