USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 490 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 28 LYS NZ :NH3+ 173:sc= -0.0638 (180deg=-0.117) USER MOD Set 1.2: A 59 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 63 SER OG : rot 159:sc= 1.37 USER MOD Set 2.1: A 39 HIS :FLIP no HD1:sc= -2.6! F(o=-3.7,f=-2.8!) USER MOD Set 2.2: A 43 ASN :FLIP amide:sc= -0.219 X(o=-2.9,f=-2.8) USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -0.04 (180deg=-0.297) USER MOD Single : A 13 TYR OH : rot 130:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -78:sc= 1.19 USER MOD Single : A 29 LYS NZ :NH3+ -170:sc=-0.00319 (180deg=-0.093) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 164:sc= -2.46! USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 167:sc= -0.0351 (180deg=-0.294) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -3:sc= 0.56 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N LYS A 11 -0.164 -7.943 -1.138 1.00 0.00 N ATOM 148 CA LYS A 11 0.572 -6.726 -0.805 1.00 0.00 C ATOM 149 C LYS A 11 -0.069 -5.940 0.311 1.00 0.00 C ATOM 150 O LYS A 11 0.619 -5.341 1.094 1.00 0.00 O ATOM 151 CB LYS A 11 0.782 -5.848 -2.006 1.00 0.00 C ATOM 152 CG LYS A 11 1.744 -6.441 -3.002 1.00 0.00 C ATOM 153 CD LYS A 11 1.957 -5.530 -4.191 1.00 0.00 C ATOM 154 CE LYS A 11 2.963 -6.122 -5.159 1.00 0.00 C ATOM 155 NZ LYS A 11 4.307 -6.251 -4.540 1.00 0.00 N ATOM 0 HA LYS A 11 1.546 -7.062 -0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.177 -5.672 -2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.156 -4.878 -1.680 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.700 -6.631 -2.514 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.364 -7.403 -3.345 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.008 -5.367 -4.702 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.307 -4.556 -3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.618 -7.102 -5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.029 -5.492 -6.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.019 -6.396 -5.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.530 -5.384 -4.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.314 -7.064 -3.891 1.00 0.00 H new ATOM 169 N PHE A 12 -1.384 -5.942 0.386 1.00 0.00 N ATOM 170 CA PHE A 12 -2.062 -5.215 1.456 1.00 0.00 C ATOM 171 C PHE A 12 -1.695 -5.792 2.816 1.00 0.00 C ATOM 172 O PHE A 12 -1.509 -5.052 3.788 1.00 0.00 O ATOM 173 CB PHE A 12 -3.582 -5.185 1.273 1.00 0.00 C ATOM 174 CG PHE A 12 -4.075 -3.996 0.495 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.889 -4.145 -0.615 1.00 0.00 C ATOM 176 CD2 PHE A 12 -3.729 -2.719 0.894 1.00 0.00 C ATOM 177 CE1 PHE A 12 -5.350 -3.034 -1.304 1.00 0.00 C ATOM 178 CE2 PHE A 12 -4.178 -1.611 0.214 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.991 -1.765 -0.883 1.00 0.00 C ATOM 0 H PHE A 12 -2.001 -6.427 -0.265 1.00 0.00 H new ATOM 0 HA PHE A 12 -1.716 -4.183 1.406 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.896 -6.096 0.764 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.057 -5.188 2.254 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.167 -5.135 -0.947 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.093 -2.588 1.757 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.988 -3.158 -2.167 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.892 -0.622 0.541 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.350 -0.897 -1.416 1.00 0.00 H new ATOM 189 N TYR A 13 -1.566 -7.115 2.875 1.00 0.00 N ATOM 190 CA TYR A 13 -1.193 -7.771 4.120 1.00 0.00 C ATOM 191 C TYR A 13 0.263 -7.450 4.413 1.00 0.00 C ATOM 192 O TYR A 13 0.637 -7.131 5.539 1.00 0.00 O ATOM 193 CB TYR A 13 -1.363 -9.289 4.014 1.00 0.00 C ATOM 194 CG TYR A 13 -2.777 -9.751 3.738 1.00 0.00 C ATOM 195 CD1 TYR A 13 -3.176 -10.074 2.452 1.00 0.00 C ATOM 196 CD2 TYR A 13 -3.704 -9.874 4.762 1.00 0.00 C ATOM 197 CE1 TYR A 13 -4.457 -10.509 2.189 1.00 0.00 C ATOM 198 CE2 TYR A 13 -4.991 -10.307 4.509 1.00 0.00 C ATOM 199 CZ TYR A 13 -5.360 -10.625 3.218 1.00 0.00 C ATOM 200 OH TYR A 13 -6.638 -11.057 2.958 1.00 0.00 O ATOM 0 H TYR A 13 -1.712 -7.744 2.086 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.839 -7.411 4.920 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.713 -9.659 3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.022 -9.745 4.944 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.470 -9.983 1.640 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.415 -9.627 5.773 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.749 -10.757 1.179 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.703 -10.396 5.316 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.871 -11.781 3.576 1.00 0.00 H new ATOM 210 N ASP A 14 1.066 -7.514 3.358 1.00 0.00 N ATOM 211 CA ASP A 14 2.500 -7.227 3.416 1.00 0.00 C ATOM 212 C ASP A 14 2.766 -5.792 3.877 1.00 0.00 C ATOM 213 O ASP A 14 3.678 -5.542 4.671 1.00 0.00 O ATOM 214 CB ASP A 14 3.127 -7.455 2.038 1.00 0.00 C ATOM 215 CG ASP A 14 4.632 -7.336 2.052 1.00 0.00 C ATOM 216 OD1 ASP A 14 5.291 -8.176 2.698 1.00 0.00 O ATOM 217 OD2 ASP A 14 5.166 -6.413 1.405 1.00 0.00 O ATOM 0 H ASP A 14 0.739 -7.769 2.426 1.00 0.00 H new ATOM 0 HA ASP A 14 2.952 -7.902 4.143 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.849 -8.445 1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.717 -6.732 1.333 1.00 0.00 H new ATOM 222 N ILE A 15 1.980 -4.858 3.358 1.00 0.00 N ATOM 223 CA ILE A 15 2.088 -3.449 3.720 1.00 0.00 C ATOM 224 C ILE A 15 1.826 -3.228 5.212 1.00 0.00 C ATOM 225 O ILE A 15 2.603 -2.547 5.893 1.00 0.00 O ATOM 226 CB ILE A 15 1.122 -2.580 2.863 1.00 0.00 C ATOM 227 CG1 ILE A 15 1.612 -2.516 1.411 1.00 0.00 C ATOM 228 CG2 ILE A 15 0.967 -1.180 3.445 1.00 0.00 C ATOM 229 CD1 ILE A 15 0.618 -1.880 0.462 1.00 0.00 C ATOM 0 H ILE A 15 1.249 -5.055 2.674 1.00 0.00 H new ATOM 0 HA ILE A 15 3.112 -3.138 3.512 1.00 0.00 H new ATOM 0 HB ILE A 15 0.139 -3.051 2.880 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.545 -1.954 1.376 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.835 -3.526 1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.286 -0.600 2.822 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.565 -1.249 4.456 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.939 -0.688 3.474 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.033 -1.869 -0.546 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.308 -2.454 0.467 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.413 -0.858 0.781 1.00 0.00 H new ATOM 241 N LEU A 16 0.737 -3.797 5.721 1.00 0.00 N ATOM 242 CA LEU A 16 0.455 -3.713 7.149 1.00 0.00 C ATOM 243 C LEU A 16 1.467 -4.505 7.976 1.00 0.00 C ATOM 244 O LEU A 16 1.745 -4.159 9.125 1.00 0.00 O ATOM 245 CB LEU A 16 -0.977 -4.166 7.483 1.00 0.00 C ATOM 246 CG LEU A 16 -2.118 -3.256 7.005 1.00 0.00 C ATOM 247 CD1 LEU A 16 -3.459 -3.877 7.349 1.00 0.00 C ATOM 248 CD2 LEU A 16 -1.998 -1.873 7.631 1.00 0.00 C ATOM 0 H LEU A 16 0.046 -4.313 5.176 1.00 0.00 H new ATOM 0 HA LEU A 16 0.546 -2.660 7.417 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.129 -5.156 7.054 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.057 -4.272 8.565 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.047 -3.149 5.923 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.261 -3.224 7.006 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.547 -4.847 6.860 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.534 -4.007 8.429 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.815 -1.243 7.280 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.047 -1.959 8.716 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.046 -1.425 7.345 1.00 0.00 H new ATOM 260 N GLY A 17 2.040 -5.539 7.386 1.00 0.00 N ATOM 261 CA GLY A 17 2.984 -6.368 8.110 1.00 0.00 C ATOM 262 C GLY A 17 2.290 -7.515 8.804 1.00 0.00 C ATOM 263 O GLY A 17 2.815 -8.098 9.749 1.00 0.00 O ATOM 0 H GLY A 17 1.871 -5.821 6.421 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.732 -6.757 7.420 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.513 -5.762 8.846 1.00 0.00 H new ATOM 267 N VAL A 18 1.098 -7.814 8.343 1.00 0.00 N ATOM 268 CA VAL A 18 0.296 -8.892 8.888 1.00 0.00 C ATOM 269 C VAL A 18 0.261 -10.065 7.918 1.00 0.00 C ATOM 270 O VAL A 18 0.529 -9.894 6.727 1.00 0.00 O ATOM 271 CB VAL A 18 -1.153 -8.429 9.174 1.00 0.00 C ATOM 272 CG1 VAL A 18 -1.162 -7.357 10.231 1.00 0.00 C ATOM 273 CG2 VAL A 18 -1.829 -7.932 7.901 1.00 0.00 C ATOM 0 H VAL A 18 0.652 -7.314 7.574 1.00 0.00 H new ATOM 0 HA VAL A 18 0.756 -9.200 9.827 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.717 -9.286 9.542 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -2.188 -7.042 10.421 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.727 -7.749 11.150 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.578 -6.503 9.888 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.846 -7.613 8.130 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.267 -7.091 7.495 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.858 -8.737 7.166 1.00 0.00 H new ATOM 283 N PRO A 19 -0.024 -11.273 8.409 1.00 0.00 N ATOM 284 CA PRO A 19 -0.158 -12.454 7.551 1.00 0.00 C ATOM 285 C PRO A 19 -1.428 -12.378 6.717 1.00 0.00 C ATOM 286 O PRO A 19 -2.314 -11.581 7.007 1.00 0.00 O ATOM 287 CB PRO A 19 -0.276 -13.606 8.557 1.00 0.00 C ATOM 288 CG PRO A 19 -0.843 -12.973 9.775 1.00 0.00 C ATOM 289 CD PRO A 19 -0.234 -11.603 9.839 1.00 0.00 C ATOM 0 HA PRO A 19 0.671 -12.560 6.851 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.925 -14.397 8.181 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.695 -14.059 8.759 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.930 -12.916 9.717 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.601 -13.552 10.666 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.896 -10.888 10.327 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.703 -11.602 10.397 1.00 0.00 H new ATOM 297 N VAL A 20 -1.517 -13.187 5.682 1.00 0.00 N ATOM 298 CA VAL A 20 -2.732 -13.265 4.887 1.00 0.00 C ATOM 299 C VAL A 20 -3.870 -13.754 5.793 1.00 0.00 C ATOM 300 O VAL A 20 -5.014 -13.326 5.686 1.00 0.00 O ATOM 301 CB VAL A 20 -2.565 -14.230 3.683 1.00 0.00 C ATOM 302 CG1 VAL A 20 -3.889 -14.434 2.958 1.00 0.00 C ATOM 303 CG2 VAL A 20 -1.508 -13.704 2.722 1.00 0.00 C ATOM 0 H VAL A 20 -0.765 -13.801 5.369 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.957 -12.277 4.485 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.238 -15.196 4.067 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.743 -15.114 2.119 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.619 -14.859 3.647 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.253 -13.475 2.589 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.404 -14.393 1.884 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.809 -12.724 2.351 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.554 -13.618 3.242 1.00 0.00 H new ATOM 313 N THR A 21 -3.501 -14.635 6.711 1.00 0.00 N ATOM 314 CA THR A 21 -4.428 -15.242 7.653 1.00 0.00 C ATOM 315 C THR A 21 -4.613 -14.326 8.888 1.00 0.00 C ATOM 316 O THR A 21 -5.037 -14.771 9.957 1.00 0.00 O ATOM 317 CB THR A 21 -3.887 -16.616 8.112 1.00 0.00 C ATOM 318 OG1 THR A 21 -3.409 -17.344 6.966 1.00 0.00 O ATOM 319 CG2 THR A 21 -4.973 -17.439 8.800 1.00 0.00 C ATOM 0 H THR A 21 -2.538 -14.952 6.824 1.00 0.00 H new ATOM 0 HA THR A 21 -5.390 -15.375 7.158 1.00 0.00 H new ATOM 0 HB THR A 21 -3.079 -16.443 8.823 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.063 -18.215 7.253 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.560 -18.399 9.110 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.338 -16.901 9.675 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.797 -17.606 8.107 1.00 0.00 H new ATOM 327 N ALA A 22 -4.298 -13.046 8.724 1.00 0.00 N ATOM 328 CA ALA A 22 -4.373 -12.089 9.815 1.00 0.00 C ATOM 329 C ALA A 22 -5.776 -11.936 10.356 1.00 0.00 C ATOM 330 O ALA A 22 -6.767 -12.051 9.628 1.00 0.00 O ATOM 331 CB ALA A 22 -3.850 -10.737 9.381 1.00 0.00 C ATOM 0 H ALA A 22 -3.986 -12.648 7.838 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.748 -12.485 10.615 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.916 -10.037 10.214 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.810 -10.832 9.069 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.447 -10.366 8.547 1.00 0.00 H new ATOM 337 N THR A 23 -5.844 -11.676 11.627 1.00 0.00 N ATOM 338 CA THR A 23 -7.089 -11.440 12.304 1.00 0.00 C ATOM 339 C THR A 23 -7.301 -9.945 12.488 1.00 0.00 C ATOM 340 O THR A 23 -6.382 -9.155 12.264 1.00 0.00 O ATOM 341 CB THR A 23 -7.115 -12.141 13.667 1.00 0.00 C ATOM 342 OG1 THR A 23 -5.952 -11.768 14.423 1.00 0.00 O ATOM 343 CG2 THR A 23 -7.162 -13.651 13.498 1.00 0.00 C ATOM 0 H THR A 23 -5.026 -11.620 12.234 1.00 0.00 H new ATOM 0 HA THR A 23 -7.894 -11.849 11.693 1.00 0.00 H new ATOM 0 HB THR A 23 -8.012 -11.829 14.202 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.175 -12.269 14.097 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.180 -14.126 14.479 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.059 -13.927 12.944 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.281 -13.983 12.950 1.00 0.00 H new ATOM 351 N ASP A 24 -8.492 -9.567 12.926 1.00 0.00 N ATOM 352 CA ASP A 24 -8.850 -8.163 13.117 1.00 0.00 C ATOM 353 C ASP A 24 -7.872 -7.482 14.060 1.00 0.00 C ATOM 354 O ASP A 24 -7.492 -6.336 13.846 1.00 0.00 O ATOM 355 CB ASP A 24 -10.258 -8.048 13.715 1.00 0.00 C ATOM 356 CG ASP A 24 -11.353 -8.563 12.808 1.00 0.00 C ATOM 357 OD1 ASP A 24 -11.454 -9.801 12.632 1.00 0.00 O ATOM 358 OD2 ASP A 24 -12.147 -7.746 12.311 1.00 0.00 O ATOM 0 H ASP A 24 -9.239 -10.221 13.160 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.817 -7.678 12.142 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.289 -8.599 14.655 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.457 -7.003 13.952 1.00 0.00 H new ATOM 363 N VAL A 25 -7.459 -8.197 15.097 1.00 0.00 N ATOM 364 CA VAL A 25 -6.539 -7.656 16.090 1.00 0.00 C ATOM 365 C VAL A 25 -5.170 -7.369 15.469 1.00 0.00 C ATOM 366 O VAL A 25 -4.596 -6.300 15.672 1.00 0.00 O ATOM 367 CB VAL A 25 -6.370 -8.633 17.278 1.00 0.00 C ATOM 368 CG1 VAL A 25 -5.290 -8.152 18.241 1.00 0.00 C ATOM 369 CG2 VAL A 25 -7.691 -8.827 18.003 1.00 0.00 C ATOM 0 H VAL A 25 -7.748 -9.159 15.274 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.966 -6.722 16.456 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.052 -9.596 16.877 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.195 -8.860 19.065 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -4.339 -8.079 17.714 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.563 -7.173 18.634 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.551 -9.517 18.835 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.042 -7.867 18.383 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.429 -9.236 17.312 1.00 0.00 H new ATOM 379 N GLU A 26 -4.677 -8.323 14.683 1.00 0.00 N ATOM 380 CA GLU A 26 -3.374 -8.198 14.031 1.00 0.00 C ATOM 381 C GLU A 26 -3.423 -7.065 13.035 1.00 0.00 C ATOM 382 O GLU A 26 -2.493 -6.268 12.917 1.00 0.00 O ATOM 383 CB GLU A 26 -3.029 -9.505 13.330 1.00 0.00 C ATOM 384 CG GLU A 26 -2.775 -10.645 14.292 1.00 0.00 C ATOM 385 CD GLU A 26 -2.653 -11.969 13.596 1.00 0.00 C ATOM 386 OE1 GLU A 26 -3.690 -12.500 13.161 1.00 0.00 O ATOM 387 OE2 GLU A 26 -1.531 -12.496 13.497 1.00 0.00 O ATOM 0 H GLU A 26 -5.163 -9.197 14.481 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.606 -7.985 14.774 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.845 -9.777 12.660 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.144 -9.356 12.711 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.861 -10.447 14.852 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.588 -10.693 15.016 1.00 0.00 H new ATOM 394 N ILE A 27 -4.530 -6.996 12.343 1.00 0.00 N ATOM 395 CA ILE A 27 -4.785 -5.968 11.375 1.00 0.00 C ATOM 396 C ILE A 27 -4.812 -4.582 12.028 1.00 0.00 C ATOM 397 O ILE A 27 -4.184 -3.642 11.533 1.00 0.00 O ATOM 398 CB ILE A 27 -6.113 -6.260 10.639 1.00 0.00 C ATOM 399 CG1 ILE A 27 -5.937 -7.499 9.750 1.00 0.00 C ATOM 400 CG2 ILE A 27 -6.561 -5.058 9.812 1.00 0.00 C ATOM 401 CD1 ILE A 27 -7.227 -8.049 9.191 1.00 0.00 C ATOM 0 H ILE A 27 -5.292 -7.667 12.440 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.972 -5.967 10.649 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.891 -6.454 11.377 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.274 -7.247 8.922 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -5.443 -8.280 10.328 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -7.497 -5.293 9.306 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.708 -4.200 10.468 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -5.798 -4.821 9.071 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -7.013 -8.922 8.575 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.886 -8.335 10.011 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.714 -7.287 8.583 1.00 0.00 H new ATOM 413 N LYS A 28 -5.524 -4.461 13.146 1.00 0.00 N ATOM 414 CA LYS A 28 -5.611 -3.189 13.847 1.00 0.00 C ATOM 415 C LYS A 28 -4.289 -2.744 14.426 1.00 0.00 C ATOM 416 O LYS A 28 -3.967 -1.574 14.372 1.00 0.00 O ATOM 417 CB LYS A 28 -6.656 -3.212 14.942 1.00 0.00 C ATOM 418 CG LYS A 28 -8.070 -3.250 14.436 1.00 0.00 C ATOM 419 CD LYS A 28 -9.036 -3.154 15.570 1.00 0.00 C ATOM 420 CE LYS A 28 -10.472 -3.071 15.073 1.00 0.00 C ATOM 421 NZ LYS A 28 -10.870 -4.275 14.301 1.00 0.00 N ATOM 0 H LYS A 28 -6.044 -5.223 13.581 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.909 -2.466 13.087 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.484 -4.082 15.576 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.529 -2.330 15.570 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.235 -2.428 13.740 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.240 -4.174 13.884 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.924 -4.022 16.219 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.807 -2.274 16.172 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.142 -2.949 15.924 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.587 -2.186 14.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.886 -4.228 14.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.329 -4.313 13.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.674 -5.128 14.863 1.00 0.00 H new ATOM 435 N LYS A 29 -3.531 -3.666 14.989 1.00 0.00 N ATOM 436 CA LYS A 29 -2.251 -3.301 15.572 1.00 0.00 C ATOM 437 C LYS A 29 -1.262 -2.880 14.502 1.00 0.00 C ATOM 438 O LYS A 29 -0.463 -1.968 14.709 1.00 0.00 O ATOM 439 CB LYS A 29 -1.696 -4.415 16.475 1.00 0.00 C ATOM 440 CG LYS A 29 -1.516 -5.759 15.792 1.00 0.00 C ATOM 441 CD LYS A 29 -1.080 -6.836 16.780 1.00 0.00 C ATOM 442 CE LYS A 29 0.289 -6.546 17.384 1.00 0.00 C ATOM 443 NZ LYS A 29 1.363 -6.592 16.369 1.00 0.00 N ATOM 0 H LYS A 29 -3.771 -4.655 15.056 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.415 -2.436 16.215 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.734 -4.094 16.874 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.367 -4.542 17.325 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.452 -6.056 15.319 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -0.773 -5.669 15.000 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.818 -6.914 17.578 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.055 -7.801 16.274 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.277 -5.563 17.855 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.500 -7.272 18.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.289 -6.559 16.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.285 -7.473 15.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.271 -5.777 15.729 1.00 0.00 H new ATOM 457 N ALA A 30 -1.313 -3.541 13.368 1.00 0.00 N ATOM 458 CA ALA A 30 -0.513 -3.162 12.237 1.00 0.00 C ATOM 459 C ALA A 30 -0.914 -1.789 11.760 1.00 0.00 C ATOM 460 O ALA A 30 -0.067 -0.964 11.436 1.00 0.00 O ATOM 461 CB ALA A 30 -0.671 -4.165 11.125 1.00 0.00 C ATOM 0 H ALA A 30 -1.909 -4.353 13.209 1.00 0.00 H new ATOM 0 HA ALA A 30 0.534 -3.140 12.539 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.059 -3.865 10.274 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.352 -5.147 11.473 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.717 -4.210 10.821 1.00 0.00 H new ATOM 467 N TYR A 31 -2.220 -1.545 11.720 1.00 0.00 N ATOM 468 CA TYR A 31 -2.733 -0.257 11.324 1.00 0.00 C ATOM 469 C TYR A 31 -2.307 0.812 12.303 1.00 0.00 C ATOM 470 O TYR A 31 -1.781 1.845 11.904 1.00 0.00 O ATOM 471 CB TYR A 31 -4.252 -0.287 11.200 1.00 0.00 C ATOM 472 CG TYR A 31 -4.874 1.075 10.965 1.00 0.00 C ATOM 473 CD1 TYR A 31 -4.739 1.725 9.745 1.00 0.00 C ATOM 474 CD2 TYR A 31 -5.604 1.705 11.967 1.00 0.00 C ATOM 475 CE1 TYR A 31 -5.314 2.963 9.532 1.00 0.00 C ATOM 476 CE2 TYR A 31 -6.179 2.941 11.760 1.00 0.00 C ATOM 477 CZ TYR A 31 -6.032 3.566 10.542 1.00 0.00 C ATOM 478 OH TYR A 31 -6.606 4.800 10.332 1.00 0.00 O ATOM 0 H TYR A 31 -2.937 -2.230 11.959 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.316 -0.018 10.346 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.527 -0.948 10.378 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.673 -0.716 12.109 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.176 1.256 8.951 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.723 1.218 12.924 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.201 3.456 8.578 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.742 3.417 12.549 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.077 5.084 11.143 1.00 0.00 H new ATOM 488 N ARG A 32 -2.524 0.555 13.596 1.00 0.00 N ATOM 489 CA ARG A 32 -2.160 1.522 14.604 1.00 0.00 C ATOM 490 C ARG A 32 -0.662 1.783 14.616 1.00 0.00 C ATOM 491 O ARG A 32 -0.239 2.892 14.867 1.00 0.00 O ATOM 492 CB ARG A 32 -2.700 1.143 16.005 1.00 0.00 C ATOM 493 CG ARG A 32 -2.064 -0.074 16.657 1.00 0.00 C ATOM 494 CD ARG A 32 -0.867 0.295 17.523 1.00 0.00 C ATOM 495 NE ARG A 32 -0.379 -0.852 18.293 1.00 0.00 N ATOM 496 CZ ARG A 32 0.753 -0.864 19.000 1.00 0.00 C ATOM 497 NH1 ARG A 32 1.537 0.207 19.026 1.00 0.00 N ATOM 498 NH2 ARG A 32 1.099 -1.949 19.684 1.00 0.00 N ATOM 0 H ARG A 32 -2.944 -0.303 13.953 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.645 2.460 14.333 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.565 1.998 16.668 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.773 0.968 15.924 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.807 -0.587 17.268 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.748 -0.775 15.884 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.065 0.676 16.891 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.145 1.099 18.205 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.944 -1.701 18.288 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.275 1.043 18.504 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.401 0.193 19.568 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.499 -2.774 19.669 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.964 -1.957 20.224 1.00 0.00 H new ATOM 512 N LYS A 33 0.151 0.771 14.325 1.00 0.00 N ATOM 513 CA LYS A 33 1.583 1.019 14.272 1.00 0.00 C ATOM 514 C LYS A 33 1.943 1.762 13.000 1.00 0.00 C ATOM 515 O LYS A 33 2.597 2.773 13.056 1.00 0.00 O ATOM 516 CB LYS A 33 2.436 -0.268 14.430 1.00 0.00 C ATOM 517 CG LYS A 33 2.627 -1.072 13.153 1.00 0.00 C ATOM 518 CD LYS A 33 3.651 -2.183 13.328 1.00 0.00 C ATOM 519 CE LYS A 33 3.200 -3.220 14.338 1.00 0.00 C ATOM 520 NZ LYS A 33 4.201 -4.308 14.492 1.00 0.00 N ATOM 0 H LYS A 33 -0.142 -0.187 14.131 1.00 0.00 H new ATOM 0 HA LYS A 33 1.825 1.644 15.131 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.416 0.009 14.817 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.967 -0.908 15.178 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.673 -1.503 12.849 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.946 -0.407 12.350 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.829 -2.666 12.367 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.600 -1.754 13.649 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.032 -2.740 15.302 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.247 -3.644 14.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.859 -4.998 15.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.342 -4.782 13.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.104 -3.906 14.817 1.00 0.00 H new ATOM 534 N CYS A 34 1.450 1.298 11.865 1.00 0.00 N ATOM 535 CA CYS A 34 1.809 1.918 10.598 1.00 0.00 C ATOM 536 C CYS A 34 1.341 3.370 10.538 1.00 0.00 C ATOM 537 O CYS A 34 2.117 4.268 10.199 1.00 0.00 O ATOM 538 CB CYS A 34 1.243 1.127 9.421 1.00 0.00 C ATOM 539 SG CYS A 34 1.732 1.765 7.799 1.00 0.00 S ATOM 0 H CYS A 34 0.810 0.507 11.792 1.00 0.00 H new ATOM 0 HA CYS A 34 2.897 1.910 10.527 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.567 0.090 9.504 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.155 1.127 9.487 1.00 0.00 H new ATOM 0 HG CYS A 34 1.503 0.863 6.891 1.00 0.00 H new ATOM 545 N ALA A 35 0.078 3.595 10.876 1.00 0.00 N ATOM 546 CA ALA A 35 -0.489 4.934 10.848 1.00 0.00 C ATOM 547 C ALA A 35 0.181 5.854 11.867 1.00 0.00 C ATOM 548 O ALA A 35 0.575 6.944 11.539 1.00 0.00 O ATOM 549 CB ALA A 35 -1.989 4.874 11.096 1.00 0.00 C ATOM 0 H ALA A 35 -0.572 2.867 11.172 1.00 0.00 H new ATOM 0 HA ALA A 35 -0.306 5.351 9.858 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.402 5.882 11.073 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.462 4.270 10.322 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.179 4.427 12.072 1.00 0.00 H new ATOM 555 N LEU A 36 0.313 5.385 13.103 1.00 0.00 N ATOM 556 CA LEU A 36 0.932 6.188 14.153 1.00 0.00 C ATOM 557 C LEU A 36 2.416 6.451 13.896 1.00 0.00 C ATOM 558 O LEU A 36 2.921 7.515 14.220 1.00 0.00 O ATOM 559 CB LEU A 36 0.708 5.582 15.535 1.00 0.00 C ATOM 560 CG LEU A 36 -0.742 5.613 16.043 1.00 0.00 C ATOM 561 CD1 LEU A 36 -0.868 4.869 17.363 1.00 0.00 C ATOM 562 CD2 LEU A 36 -1.234 7.047 16.191 1.00 0.00 C ATOM 0 H LEU A 36 0.003 4.460 13.402 1.00 0.00 H new ATOM 0 HA LEU A 36 0.433 7.157 14.130 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.047 4.546 15.518 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.337 6.111 16.251 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.367 5.111 15.305 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.903 4.904 17.703 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.566 3.831 17.226 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.225 5.338 18.108 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.263 7.043 16.552 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.602 7.577 16.903 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -1.190 7.548 15.224 1.00 0.00 H new ATOM 574 N LYS A 37 3.116 5.474 13.364 1.00 0.00 N ATOM 575 CA LYS A 37 4.537 5.635 13.058 1.00 0.00 C ATOM 576 C LYS A 37 4.792 6.674 11.951 1.00 0.00 C ATOM 577 O LYS A 37 5.733 7.454 12.040 1.00 0.00 O ATOM 578 CB LYS A 37 5.158 4.289 12.668 1.00 0.00 C ATOM 579 CG LYS A 37 5.303 3.310 13.829 1.00 0.00 C ATOM 580 CD LYS A 37 5.716 1.930 13.346 1.00 0.00 C ATOM 581 CE LYS A 37 7.095 1.952 12.700 1.00 0.00 C ATOM 582 NZ LYS A 37 7.520 0.605 12.257 1.00 0.00 N ATOM 0 H LYS A 37 2.734 4.558 13.131 1.00 0.00 H new ATOM 0 HA LYS A 37 5.013 6.007 13.965 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.545 3.829 11.893 1.00 0.00 H new ATOM 0 HB3 LYS A 37 6.141 4.467 12.232 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.044 3.687 14.534 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.358 3.240 14.368 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.718 1.235 14.186 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.983 1.561 12.629 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.084 2.628 11.845 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.822 2.347 13.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.463 0.664 11.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.555 -0.035 13.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.841 0.238 11.560 1.00 0.00 H new ATOM 596 N TYR A 38 3.953 6.676 10.914 1.00 0.00 N ATOM 597 CA TYR A 38 4.163 7.555 9.753 1.00 0.00 C ATOM 598 C TYR A 38 3.038 8.578 9.578 1.00 0.00 C ATOM 599 O TYR A 38 2.867 9.135 8.496 1.00 0.00 O ATOM 600 CB TYR A 38 4.289 6.680 8.509 1.00 0.00 C ATOM 601 CG TYR A 38 5.426 5.690 8.614 1.00 0.00 C ATOM 602 CD1 TYR A 38 5.200 4.402 9.086 1.00 0.00 C ATOM 603 CD2 TYR A 38 6.721 6.041 8.261 1.00 0.00 C ATOM 604 CE1 TYR A 38 6.228 3.493 9.202 1.00 0.00 C ATOM 605 CE2 TYR A 38 7.759 5.133 8.372 1.00 0.00 C ATOM 606 CZ TYR A 38 7.504 3.861 8.845 1.00 0.00 C ATOM 607 OH TYR A 38 8.529 2.952 8.953 1.00 0.00 O ATOM 0 H TYR A 38 3.125 6.084 10.850 1.00 0.00 H new ATOM 0 HA TYR A 38 5.074 8.131 9.914 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.355 6.141 8.351 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.443 7.314 7.636 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.199 4.109 9.367 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.922 7.037 7.894 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.033 2.497 9.571 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.762 5.417 8.091 1.00 0.00 H new ATOM 0 HH TYR A 38 9.367 3.368 8.660 1.00 0.00 H new ATOM 617 N HIS A 39 2.286 8.821 10.637 1.00 0.00 N ATOM 618 CA HIS A 39 1.165 9.770 10.599 1.00 0.00 C ATOM 619 C HIS A 39 1.592 11.159 10.136 1.00 0.00 C ATOM 620 O HIS A 39 2.575 11.709 10.617 1.00 0.00 O ATOM 621 CB HIS A 39 0.466 9.858 11.979 1.00 0.00 C ATOM 622 CG HIS A 39 1.374 10.202 13.139 1.00 0.00 C ATOM 623 ND1 HIS A 39 2.728 10.195 13.253 1.00 0.00 N flip ATOM 624 CD2 HIS A 39 0.897 10.561 14.383 1.00 0.00 C flip ATOM 625 CE1 HIS A 39 3.030 10.540 14.546 1.00 0.00 C flip ATOM 626 NE2 HIS A 39 1.911 10.755 15.205 1.00 0.00 N flip ATOM 0 H HIS A 39 2.425 8.376 11.544 1.00 0.00 H new ATOM 0 HA HIS A 39 0.457 9.385 9.865 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.324 10.607 11.922 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -0.016 8.902 12.186 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.146 10.667 14.644 1.00 0.00 H new ATOM 0 HE1 HIS A 39 4.025 10.622 14.957 1.00 0.00 H new ATOM 0 HE2 HIS A 39 1.840 11.026 16.186 1.00 0.00 H new ATOM 634 N PRO A 40 0.806 11.759 9.227 1.00 0.00 N ATOM 635 CA PRO A 40 1.100 13.081 8.651 1.00 0.00 C ATOM 636 C PRO A 40 1.083 14.200 9.692 1.00 0.00 C ATOM 637 O PRO A 40 1.562 15.304 9.436 1.00 0.00 O ATOM 638 CB PRO A 40 -0.023 13.282 7.622 1.00 0.00 C ATOM 639 CG PRO A 40 -1.112 12.374 8.071 1.00 0.00 C ATOM 640 CD PRO A 40 -0.429 11.184 8.666 1.00 0.00 C ATOM 0 HA PRO A 40 2.102 13.119 8.223 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.357 14.319 7.598 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.312 13.031 6.616 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.753 12.864 8.804 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.748 12.083 7.235 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.040 10.710 9.435 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.216 10.423 7.915 1.00 0.00 H new ATOM 648 N ASP A 41 0.518 13.908 10.859 1.00 0.00 N ATOM 649 CA ASP A 41 0.447 14.880 11.953 1.00 0.00 C ATOM 650 C ASP A 41 1.815 15.135 12.578 1.00 0.00 C ATOM 651 O ASP A 41 2.006 16.125 13.273 1.00 0.00 O ATOM 652 CB ASP A 41 -0.543 14.430 13.031 1.00 0.00 C ATOM 653 CG ASP A 41 -1.972 14.438 12.545 1.00 0.00 C ATOM 654 OD1 ASP A 41 -2.445 15.502 12.104 1.00 0.00 O ATOM 655 OD2 ASP A 41 -2.632 13.385 12.594 1.00 0.00 O ATOM 0 H ASP A 41 0.100 13.003 11.075 1.00 0.00 H new ATOM 0 HA ASP A 41 0.093 15.815 11.519 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.281 13.425 13.363 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.454 15.085 13.897 1.00 0.00 H new ATOM 660 N LYS A 42 2.765 14.247 12.322 1.00 0.00 N ATOM 661 CA LYS A 42 4.117 14.394 12.862 1.00 0.00 C ATOM 662 C LYS A 42 5.134 14.151 11.772 1.00 0.00 C ATOM 663 O LYS A 42 6.162 14.825 11.703 1.00 0.00 O ATOM 664 CB LYS A 42 4.361 13.455 14.045 1.00 0.00 C ATOM 665 CG LYS A 42 3.491 13.737 15.263 1.00 0.00 C ATOM 666 CD LYS A 42 3.842 15.073 15.902 1.00 0.00 C ATOM 667 CE LYS A 42 3.009 15.324 17.144 1.00 0.00 C ATOM 668 NZ LYS A 42 3.357 16.607 17.800 1.00 0.00 N ATOM 0 H LYS A 42 2.629 13.417 11.745 1.00 0.00 H new ATOM 0 HA LYS A 42 4.223 15.414 13.232 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.188 12.429 13.720 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.409 13.525 14.338 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.441 13.738 14.969 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.617 12.938 15.994 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.900 15.088 16.162 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.679 15.876 15.184 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.952 15.329 16.876 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.155 14.506 17.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.764 16.738 18.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.359 16.593 18.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.193 17.391 17.137 1.00 0.00 H new ATOM 682 N ASN A 43 4.819 13.206 10.903 1.00 0.00 N ATOM 683 CA ASN A 43 5.648 12.885 9.767 1.00 0.00 C ATOM 684 C ASN A 43 5.165 13.695 8.576 1.00 0.00 C ATOM 685 O ASN A 43 4.110 13.418 8.015 1.00 0.00 O ATOM 686 CB ASN A 43 5.549 11.386 9.466 1.00 0.00 C ATOM 687 CG ASN A 43 6.105 10.528 10.586 1.00 0.00 C ATOM 688 OD1 ASN A 43 7.337 10.085 10.429 1.00 0.00 O flip ATOM 689 ND2 ASN A 43 5.425 10.260 11.580 1.00 0.00 N flip ATOM 0 H ASN A 43 3.974 12.639 10.971 1.00 0.00 H new ATOM 0 HA ASN A 43 6.690 13.127 9.977 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.505 11.122 9.295 1.00 0.00 H new ATOM 0 HB3 ASN A 43 6.088 11.168 8.544 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.476 10.624 11.662 1.00 0.00 H new ATOM 0 HD22 ASN A 43 5.812 9.675 12.320 1.00 0.00 H new ATOM 696 N PRO A 44 5.923 14.726 8.190 1.00 0.00 N ATOM 697 CA PRO A 44 5.528 15.641 7.122 1.00 0.00 C ATOM 698 C PRO A 44 5.846 15.123 5.723 1.00 0.00 C ATOM 699 O PRO A 44 5.397 15.701 4.729 1.00 0.00 O ATOM 700 CB PRO A 44 6.357 16.879 7.432 1.00 0.00 C ATOM 701 CG PRO A 44 7.622 16.334 8.000 1.00 0.00 C ATOM 702 CD PRO A 44 7.235 15.094 8.769 1.00 0.00 C ATOM 0 HA PRO A 44 4.450 15.802 7.103 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.544 17.469 6.535 1.00 0.00 H new ATOM 0 HB3 PRO A 44 5.849 17.532 8.142 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.334 16.096 7.209 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.102 17.063 8.652 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.968 14.297 8.642 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.161 15.291 9.838 1.00 0.00 H new ATOM 710 N SER A 45 6.617 14.051 5.645 1.00 0.00 N ATOM 711 CA SER A 45 7.031 13.510 4.368 1.00 0.00 C ATOM 712 C SER A 45 5.854 12.987 3.597 1.00 0.00 C ATOM 713 O SER A 45 4.928 12.395 4.160 1.00 0.00 O ATOM 714 CB SER A 45 8.021 12.407 4.565 1.00 0.00 C ATOM 715 OG SER A 45 9.056 12.810 5.462 1.00 0.00 O ATOM 0 H SER A 45 6.968 13.540 6.455 1.00 0.00 H new ATOM 0 HA SER A 45 7.494 14.318 3.801 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.516 11.525 4.958 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.454 12.125 3.605 1.00 0.00 H new ATOM 0 HG SER A 45 9.692 12.074 5.579 1.00 0.00 H new ATOM 721 N GLU A 46 5.907 13.198 2.319 1.00 0.00 N ATOM 722 CA GLU A 46 4.857 12.776 1.424 1.00 0.00 C ATOM 723 C GLU A 46 4.728 11.278 1.448 1.00 0.00 C ATOM 724 O GLU A 46 3.641 10.752 1.524 1.00 0.00 O ATOM 725 CB GLU A 46 5.156 13.230 0.000 1.00 0.00 C ATOM 726 CG GLU A 46 5.117 14.729 -0.200 1.00 0.00 C ATOM 727 CD GLU A 46 5.443 15.122 -1.620 1.00 0.00 C ATOM 728 OE1 GLU A 46 6.592 14.895 -2.059 1.00 0.00 O ATOM 729 OE2 GLU A 46 4.549 15.641 -2.316 1.00 0.00 O ATOM 0 H GLU A 46 6.683 13.671 1.857 1.00 0.00 H new ATOM 0 HA GLU A 46 3.923 13.228 1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 46 6.142 12.863 -0.286 1.00 0.00 H new ATOM 0 HB3 GLU A 46 4.436 12.767 -0.675 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.127 15.103 0.061 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.826 15.203 0.479 1.00 0.00 H new ATOM 736 N GLU A 47 5.862 10.602 1.435 1.00 0.00 N ATOM 737 CA GLU A 47 5.903 9.148 1.427 1.00 0.00 C ATOM 738 C GLU A 47 5.296 8.582 2.689 1.00 0.00 C ATOM 739 O GLU A 47 4.609 7.564 2.659 1.00 0.00 O ATOM 740 CB GLU A 47 7.334 8.683 1.308 1.00 0.00 C ATOM 741 CG GLU A 47 7.973 9.003 -0.029 1.00 0.00 C ATOM 742 CD GLU A 47 9.391 8.500 -0.128 1.00 0.00 C ATOM 743 OE1 GLU A 47 10.287 9.101 0.498 1.00 0.00 O ATOM 744 OE2 GLU A 47 9.623 7.501 -0.840 1.00 0.00 O ATOM 0 H GLU A 47 6.781 11.044 1.430 1.00 0.00 H new ATOM 0 HA GLU A 47 5.324 8.794 0.574 1.00 0.00 H new ATOM 0 HB2 GLU A 47 7.923 9.144 2.101 1.00 0.00 H new ATOM 0 HB3 GLU A 47 7.371 7.606 1.469 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.378 8.560 -0.828 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.962 10.082 -0.184 1.00 0.00 H new ATOM 751 N ALA A 48 5.569 9.240 3.799 1.00 0.00 N ATOM 752 CA ALA A 48 5.032 8.817 5.086 1.00 0.00 C ATOM 753 C ALA A 48 3.532 8.905 5.050 1.00 0.00 C ATOM 754 O ALA A 48 2.816 8.015 5.515 1.00 0.00 O ATOM 755 CB ALA A 48 5.599 9.669 6.211 1.00 0.00 C ATOM 0 H ALA A 48 6.160 10.071 3.840 1.00 0.00 H new ATOM 0 HA ALA A 48 5.324 7.784 5.276 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.185 9.337 7.163 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.684 9.569 6.232 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.335 10.713 6.045 1.00 0.00 H new ATOM 761 N ALA A 49 3.078 9.969 4.461 1.00 0.00 N ATOM 762 CA ALA A 49 1.660 10.217 4.267 1.00 0.00 C ATOM 763 C ALA A 49 1.062 9.166 3.342 1.00 0.00 C ATOM 764 O ALA A 49 -0.064 8.702 3.546 1.00 0.00 O ATOM 765 CB ALA A 49 1.430 11.617 3.715 1.00 0.00 C ATOM 0 H ALA A 49 3.680 10.706 4.093 1.00 0.00 H new ATOM 0 HA ALA A 49 1.161 10.149 5.233 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.362 11.783 3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.824 12.354 4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.940 11.719 2.757 1.00 0.00 H new ATOM 771 N GLU A 50 1.831 8.798 2.320 1.00 0.00 N ATOM 772 CA GLU A 50 1.417 7.793 1.355 1.00 0.00 C ATOM 773 C GLU A 50 1.242 6.465 2.061 1.00 0.00 C ATOM 774 O GLU A 50 0.294 5.721 1.802 1.00 0.00 O ATOM 775 CB GLU A 50 2.478 7.652 0.263 1.00 0.00 C ATOM 776 CG GLU A 50 2.725 8.935 -0.495 1.00 0.00 C ATOM 777 CD GLU A 50 3.607 8.757 -1.710 1.00 0.00 C ATOM 778 OE1 GLU A 50 4.467 9.633 -1.960 1.00 0.00 O ATOM 779 OE2 GLU A 50 3.441 7.748 -2.428 1.00 0.00 O ATOM 0 H GLU A 50 2.756 9.189 2.141 1.00 0.00 H new ATOM 0 HA GLU A 50 0.474 8.097 0.900 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.412 7.318 0.714 1.00 0.00 H new ATOM 0 HB3 GLU A 50 2.168 6.877 -0.438 1.00 0.00 H new ATOM 0 HG2 GLU A 50 1.768 9.353 -0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 50 3.185 9.661 0.175 1.00 0.00 H new ATOM 786 N LYS A 51 2.166 6.186 2.962 1.00 0.00 N ATOM 787 CA LYS A 51 2.122 4.987 3.782 1.00 0.00 C ATOM 788 C LYS A 51 0.884 4.979 4.656 1.00 0.00 C ATOM 789 O LYS A 51 0.255 3.946 4.858 1.00 0.00 O ATOM 790 CB LYS A 51 3.349 4.909 4.652 1.00 0.00 C ATOM 791 CG LYS A 51 4.617 4.630 3.888 1.00 0.00 C ATOM 792 CD LYS A 51 5.806 4.632 4.811 1.00 0.00 C ATOM 793 CE LYS A 51 5.672 3.542 5.870 1.00 0.00 C ATOM 794 NZ LYS A 51 5.526 2.185 5.262 1.00 0.00 N ATOM 0 H LYS A 51 2.970 6.785 3.147 1.00 0.00 H new ATOM 0 HA LYS A 51 2.090 4.123 3.118 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.460 5.849 5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 51 3.205 4.127 5.398 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.541 3.665 3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.752 5.382 3.111 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.719 4.476 4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.896 5.605 5.294 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.548 3.556 6.518 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.807 3.752 6.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.658 1.460 5.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.576 2.090 4.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 6.241 2.059 4.518 1.00 0.00 H new ATOM 808 N PHE A 52 0.554 6.133 5.183 1.00 0.00 N ATOM 809 CA PHE A 52 -0.641 6.285 5.975 1.00 0.00 C ATOM 810 C PHE A 52 -1.866 5.929 5.117 1.00 0.00 C ATOM 811 O PHE A 52 -2.756 5.192 5.550 1.00 0.00 O ATOM 812 CB PHE A 52 -0.741 7.715 6.518 1.00 0.00 C ATOM 813 CG PHE A 52 -1.975 7.968 7.345 1.00 0.00 C ATOM 814 CD1 PHE A 52 -1.996 7.667 8.696 1.00 0.00 C ATOM 815 CD2 PHE A 52 -3.118 8.499 6.764 1.00 0.00 C ATOM 816 CE1 PHE A 52 -3.130 7.890 9.451 1.00 0.00 C ATOM 817 CE2 PHE A 52 -4.253 8.725 7.516 1.00 0.00 C ATOM 818 CZ PHE A 52 -4.259 8.418 8.860 1.00 0.00 C ATOM 0 H PHE A 52 1.102 6.987 5.076 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.603 5.609 6.829 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.140 7.926 7.124 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.727 8.413 5.681 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.115 7.253 9.165 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.119 8.738 5.711 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.133 7.651 10.504 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.135 9.142 7.052 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.147 8.591 9.450 1.00 0.00 H new ATOM 828 N LYS A 53 -1.891 6.458 3.898 1.00 0.00 N ATOM 829 CA LYS A 53 -2.981 6.202 2.959 1.00 0.00 C ATOM 830 C LYS A 53 -3.079 4.720 2.569 1.00 0.00 C ATOM 831 O LYS A 53 -4.175 4.166 2.501 1.00 0.00 O ATOM 832 CB LYS A 53 -2.817 7.060 1.704 1.00 0.00 C ATOM 833 CG LYS A 53 -3.031 8.545 1.936 1.00 0.00 C ATOM 834 CD LYS A 53 -4.484 8.848 2.269 1.00 0.00 C ATOM 835 CE LYS A 53 -4.711 10.338 2.444 1.00 0.00 C ATOM 836 NZ LYS A 53 -6.129 10.652 2.739 1.00 0.00 N ATOM 0 H LYS A 53 -1.163 7.072 3.534 1.00 0.00 H new ATOM 0 HA LYS A 53 -3.908 6.471 3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -1.816 6.907 1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -3.522 6.716 0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.391 8.884 2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.736 9.101 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -5.128 8.471 1.474 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -4.766 8.325 3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -4.082 10.708 3.253 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -4.405 10.860 1.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -6.241 11.680 2.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -6.728 10.322 1.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -6.415 10.175 3.618 1.00 0.00 H new ATOM 850 N GLU A 54 -1.942 4.075 2.331 1.00 0.00 N ATOM 851 CA GLU A 54 -1.950 2.667 1.941 1.00 0.00 C ATOM 852 C GLU A 54 -2.355 1.783 3.123 1.00 0.00 C ATOM 853 O GLU A 54 -3.094 0.811 2.961 1.00 0.00 O ATOM 854 CB GLU A 54 -0.575 2.248 1.379 1.00 0.00 C ATOM 855 CG GLU A 54 0.547 2.283 2.402 1.00 0.00 C ATOM 856 CD GLU A 54 1.928 2.091 1.802 1.00 0.00 C ATOM 857 OE1 GLU A 54 2.073 2.234 0.569 1.00 0.00 O ATOM 858 OE2 GLU A 54 2.884 1.814 2.566 1.00 0.00 O ATOM 0 H GLU A 54 -1.015 4.496 2.399 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.689 2.533 1.151 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.652 1.239 0.973 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.317 2.906 0.549 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.518 3.238 2.927 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.373 1.505 3.146 1.00 0.00 H new ATOM 865 N ALA A 55 -1.892 2.154 4.316 1.00 0.00 N ATOM 866 CA ALA A 55 -2.212 1.419 5.530 1.00 0.00 C ATOM 867 C ALA A 55 -3.686 1.522 5.848 1.00 0.00 C ATOM 868 O ALA A 55 -4.320 0.546 6.243 1.00 0.00 O ATOM 869 CB ALA A 55 -1.394 1.938 6.696 1.00 0.00 C ATOM 0 H ALA A 55 -1.291 2.965 4.464 1.00 0.00 H new ATOM 0 HA ALA A 55 -1.965 0.370 5.364 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -1.646 1.377 7.596 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -0.333 1.817 6.478 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -1.614 2.994 6.853 1.00 0.00 H new ATOM 875 N SER A 56 -4.232 2.714 5.665 1.00 0.00 N ATOM 876 CA SER A 56 -5.614 2.957 5.952 1.00 0.00 C ATOM 877 C SER A 56 -6.533 2.227 4.976 1.00 0.00 C ATOM 878 O SER A 56 -7.536 1.677 5.381 1.00 0.00 O ATOM 879 CB SER A 56 -5.893 4.460 6.005 1.00 0.00 C ATOM 880 OG SER A 56 -5.515 5.100 4.801 1.00 0.00 O ATOM 0 H SER A 56 -3.724 3.527 5.316 1.00 0.00 H new ATOM 0 HA SER A 56 -5.835 2.547 6.938 1.00 0.00 H new ATOM 0 HB2 SER A 56 -6.954 4.628 6.190 1.00 0.00 H new ATOM 0 HB3 SER A 56 -5.350 4.903 6.840 1.00 0.00 H new ATOM 0 HG SER A 56 -5.101 4.447 4.199 1.00 0.00 H new ATOM 886 N ALA A 57 -6.164 2.195 3.693 1.00 0.00 N ATOM 887 CA ALA A 57 -6.958 1.473 2.692 1.00 0.00 C ATOM 888 C ALA A 57 -6.943 -0.021 2.992 1.00 0.00 C ATOM 889 O ALA A 57 -7.962 -0.717 2.869 1.00 0.00 O ATOM 890 CB ALA A 57 -6.432 1.746 1.290 1.00 0.00 C ATOM 0 H ALA A 57 -5.331 2.654 3.324 1.00 0.00 H new ATOM 0 HA ALA A 57 -7.987 1.828 2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -7.034 1.201 0.563 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.489 2.814 1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.395 1.418 1.220 1.00 0.00 H new ATOM 896 N ALA A 58 -5.777 -0.500 3.399 1.00 0.00 N ATOM 897 CA ALA A 58 -5.604 -1.881 3.785 1.00 0.00 C ATOM 898 C ALA A 58 -6.500 -2.174 4.954 1.00 0.00 C ATOM 899 O ALA A 58 -7.183 -3.173 4.986 1.00 0.00 O ATOM 900 CB ALA A 58 -4.155 -2.144 4.163 1.00 0.00 C ATOM 0 H ALA A 58 -4.929 0.062 3.469 1.00 0.00 H new ATOM 0 HA ALA A 58 -5.865 -2.529 2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -4.038 -3.188 4.452 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.512 -1.929 3.310 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.875 -1.503 4.999 1.00 0.00 H new ATOM 906 N TYR A 59 -6.518 -1.252 5.891 1.00 0.00 N ATOM 907 CA TYR A 59 -7.366 -1.331 7.059 1.00 0.00 C ATOM 908 C TYR A 59 -8.833 -1.347 6.659 1.00 0.00 C ATOM 909 O TYR A 59 -9.626 -2.087 7.211 1.00 0.00 O ATOM 910 CB TYR A 59 -7.094 -0.144 7.972 1.00 0.00 C ATOM 911 CG TYR A 59 -7.905 -0.135 9.240 1.00 0.00 C ATOM 912 CD1 TYR A 59 -7.512 -0.883 10.328 1.00 0.00 C ATOM 913 CD2 TYR A 59 -9.063 0.626 9.350 1.00 0.00 C ATOM 914 CE1 TYR A 59 -8.234 -0.881 11.491 1.00 0.00 C ATOM 915 CE2 TYR A 59 -9.799 0.633 10.516 1.00 0.00 C ATOM 916 CZ TYR A 59 -9.379 -0.123 11.586 1.00 0.00 C ATOM 917 OH TYR A 59 -10.110 -0.129 12.754 1.00 0.00 O ATOM 0 H TYR A 59 -5.936 -0.415 5.862 1.00 0.00 H new ATOM 0 HA TYR A 59 -7.142 -2.257 7.589 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.036 -0.137 8.232 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.293 0.775 7.421 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.616 -1.483 10.262 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.391 1.220 8.510 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -7.906 -1.473 12.332 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.698 1.227 10.589 1.00 0.00 H new ATOM 0 HH TYR A 59 -10.888 0.459 12.656 1.00 0.00 H new ATOM 927 N GLU A 60 -9.178 -0.535 5.688 1.00 0.00 N ATOM 928 CA GLU A 60 -10.554 -0.395 5.264 1.00 0.00 C ATOM 929 C GLU A 60 -11.123 -1.731 4.808 1.00 0.00 C ATOM 930 O GLU A 60 -12.271 -2.051 5.099 1.00 0.00 O ATOM 931 CB GLU A 60 -10.670 0.618 4.124 1.00 0.00 C ATOM 932 CG GLU A 60 -10.326 2.043 4.519 1.00 0.00 C ATOM 933 CD GLU A 60 -11.138 2.552 5.693 1.00 0.00 C ATOM 934 OE1 GLU A 60 -12.379 2.451 5.657 1.00 0.00 O ATOM 935 OE2 GLU A 60 -10.538 3.078 6.654 1.00 0.00 O ATOM 0 H GLU A 60 -8.518 0.045 5.171 1.00 0.00 H new ATOM 0 HA GLU A 60 -11.126 -0.039 6.121 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -10.013 0.310 3.311 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -11.688 0.596 3.736 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.266 2.098 4.768 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -10.487 2.699 3.663 1.00 0.00 H new ATOM 942 N ILE A 61 -10.327 -2.511 4.102 1.00 0.00 N ATOM 943 CA ILE A 61 -10.801 -3.794 3.632 1.00 0.00 C ATOM 944 C ILE A 61 -10.492 -4.906 4.616 1.00 0.00 C ATOM 945 O ILE A 61 -11.357 -5.685 4.973 1.00 0.00 O ATOM 946 CB ILE A 61 -10.255 -4.141 2.226 1.00 0.00 C ATOM 947 CG1 ILE A 61 -8.725 -4.031 2.181 1.00 0.00 C ATOM 948 CG2 ILE A 61 -10.895 -3.248 1.169 1.00 0.00 C ATOM 949 CD1 ILE A 61 -8.118 -4.495 0.880 1.00 0.00 C ATOM 0 H ILE A 61 -9.366 -2.283 3.846 1.00 0.00 H new ATOM 0 HA ILE A 61 -11.885 -3.708 3.552 1.00 0.00 H new ATOM 0 HB ILE A 61 -10.518 -5.176 2.008 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -8.440 -2.993 2.354 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -8.304 -4.618 2.997 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -10.499 -3.506 0.187 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -11.975 -3.394 1.175 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -10.669 -2.205 1.389 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -7.034 -4.387 0.925 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -8.371 -5.542 0.713 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -8.509 -3.892 0.061 1.00 0.00 H new ATOM 961 N LEU A 62 -9.260 -4.959 5.051 1.00 0.00 N ATOM 962 CA LEU A 62 -8.793 -6.008 5.940 1.00 0.00 C ATOM 963 C LEU A 62 -9.448 -5.981 7.334 1.00 0.00 C ATOM 964 O LEU A 62 -9.802 -7.025 7.869 1.00 0.00 O ATOM 965 CB LEU A 62 -7.285 -5.911 6.056 1.00 0.00 C ATOM 966 CG LEU A 62 -6.515 -6.119 4.747 1.00 0.00 C ATOM 967 CD1 LEU A 62 -5.019 -6.016 4.974 1.00 0.00 C ATOM 968 CD2 LEU A 62 -6.878 -7.444 4.099 1.00 0.00 C ATOM 0 H LEU A 62 -8.544 -4.276 4.802 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.087 -6.962 5.502 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -7.030 -4.930 6.457 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.944 -6.650 6.781 1.00 0.00 H new ATOM 0 HG LEU A 62 -6.806 -5.324 4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.496 -6.167 4.030 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -4.778 -5.029 5.368 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.706 -6.778 5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.316 -7.562 3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.634 -8.260 4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.946 -7.461 3.880 1.00 0.00 H new ATOM 980 N SER A 63 -9.626 -4.792 7.898 1.00 0.00 N ATOM 981 CA SER A 63 -10.210 -4.651 9.248 1.00 0.00 C ATOM 982 C SER A 63 -11.687 -5.031 9.254 1.00 0.00 C ATOM 983 O SER A 63 -12.309 -5.142 10.307 1.00 0.00 O ATOM 984 CB SER A 63 -10.023 -3.237 9.783 1.00 0.00 C ATOM 985 OG SER A 63 -10.318 -3.169 11.169 1.00 0.00 O ATOM 0 H SER A 63 -9.379 -3.908 7.452 1.00 0.00 H new ATOM 0 HA SER A 63 -9.679 -5.339 9.906 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.997 -2.913 9.611 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.670 -2.550 9.237 1.00 0.00 H new ATOM 0 HG SER A 63 -9.890 -2.377 11.556 1.00 0.00 H new ATOM 991 N ASP A 64 -12.240 -5.203 8.080 1.00 0.00 N ATOM 992 CA ASP A 64 -13.596 -5.661 7.936 1.00 0.00 C ATOM 993 C ASP A 64 -13.557 -7.027 7.322 1.00 0.00 C ATOM 994 O ASP A 64 -13.355 -7.159 6.145 1.00 0.00 O ATOM 995 CB ASP A 64 -14.451 -4.709 7.088 1.00 0.00 C ATOM 996 CG ASP A 64 -14.855 -3.458 7.835 1.00 0.00 C ATOM 997 OD1 ASP A 64 -14.368 -2.363 7.488 1.00 0.00 O ATOM 998 OD2 ASP A 64 -15.690 -3.563 8.759 1.00 0.00 O ATOM 0 H ASP A 64 -11.761 -5.029 7.197 1.00 0.00 H new ATOM 0 HA ASP A 64 -14.066 -5.692 8.919 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -13.895 -4.428 6.194 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -15.347 -5.233 6.755 1.00 0.00 H new ATOM 1003 N PRO A 65 -13.762 -8.062 8.128 1.00 0.00 N ATOM 1004 CA PRO A 65 -13.641 -9.468 7.704 1.00 0.00 C ATOM 1005 C PRO A 65 -14.467 -9.776 6.476 1.00 0.00 C ATOM 1006 O PRO A 65 -14.100 -10.621 5.671 1.00 0.00 O ATOM 1007 CB PRO A 65 -14.177 -10.236 8.902 1.00 0.00 C ATOM 1008 CG PRO A 65 -13.911 -9.336 10.050 1.00 0.00 C ATOM 1009 CD PRO A 65 -14.125 -7.949 9.535 1.00 0.00 C ATOM 0 HA PRO A 65 -12.618 -9.724 7.429 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -15.241 -10.447 8.798 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -13.672 -11.195 9.020 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -14.582 -9.553 10.881 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -12.894 -9.464 10.420 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -15.159 -7.627 9.660 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -13.500 -7.224 10.056 1.00 0.00 H new ATOM 1017 N GLU A 66 -15.563 -9.074 6.328 1.00 0.00 N ATOM 1018 CA GLU A 66 -16.437 -9.280 5.200 1.00 0.00 C ATOM 1019 C GLU A 66 -15.747 -8.808 3.950 1.00 0.00 C ATOM 1020 O GLU A 66 -15.790 -9.450 2.913 1.00 0.00 O ATOM 1021 CB GLU A 66 -17.737 -8.506 5.395 1.00 0.00 C ATOM 1022 CG GLU A 66 -18.573 -8.981 6.566 1.00 0.00 C ATOM 1023 CD GLU A 66 -18.957 -10.429 6.448 1.00 0.00 C ATOM 1024 OE1 GLU A 66 -19.484 -10.820 5.390 1.00 0.00 O ATOM 1025 OE2 GLU A 66 -18.744 -11.180 7.418 1.00 0.00 O ATOM 0 H GLU A 66 -15.872 -8.351 6.978 1.00 0.00 H new ATOM 0 HA GLU A 66 -16.671 -10.341 5.113 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -17.501 -7.451 5.536 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -18.331 -8.581 4.484 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -18.016 -8.830 7.491 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -19.475 -8.373 6.634 1.00 0.00 H new ATOM 1032 N LYS A 67 -15.062 -7.708 4.090 1.00 0.00 N ATOM 1033 CA LYS A 67 -14.361 -7.084 3.018 1.00 0.00 C ATOM 1034 C LYS A 67 -13.043 -7.772 2.815 1.00 0.00 C ATOM 1035 O LYS A 67 -12.479 -7.766 1.732 1.00 0.00 O ATOM 1036 CB LYS A 67 -14.163 -5.620 3.369 1.00 0.00 C ATOM 1037 CG LYS A 67 -15.452 -4.806 3.349 1.00 0.00 C ATOM 1038 CD LYS A 67 -16.043 -4.740 1.943 1.00 0.00 C ATOM 1039 CE LYS A 67 -17.304 -3.890 1.900 1.00 0.00 C ATOM 1040 NZ LYS A 67 -17.887 -3.835 0.534 1.00 0.00 N ATOM 0 H LYS A 67 -14.977 -7.213 4.978 1.00 0.00 H new ATOM 0 HA LYS A 67 -14.927 -7.158 2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -13.715 -5.550 4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -13.455 -5.180 2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -16.177 -5.252 4.030 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -15.253 -3.797 3.710 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -15.303 -4.328 1.257 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -16.272 -5.748 1.597 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -18.040 -4.297 2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -17.073 -2.880 2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -18.744 -3.247 0.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -17.194 -3.423 -0.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -18.131 -4.797 0.222 1.00 0.00 H new ATOM 1054 N ARG A 68 -12.575 -8.371 3.877 1.00 0.00 N ATOM 1055 CA ARG A 68 -11.342 -9.085 3.896 1.00 0.00 C ATOM 1056 C ARG A 68 -11.509 -10.372 3.116 1.00 0.00 C ATOM 1057 O ARG A 68 -10.658 -10.739 2.327 1.00 0.00 O ATOM 1058 CB ARG A 68 -10.989 -9.383 5.350 1.00 0.00 C ATOM 1059 CG ARG A 68 -9.505 -9.632 5.620 1.00 0.00 C ATOM 1060 CD ARG A 68 -9.054 -11.000 5.112 1.00 0.00 C ATOM 1061 NE ARG A 68 -9.939 -12.084 5.560 1.00 0.00 N ATOM 1062 CZ ARG A 68 -9.747 -12.825 6.650 1.00 0.00 C ATOM 1063 NH1 ARG A 68 -8.666 -12.651 7.403 1.00 0.00 N ATOM 1064 NH2 ARG A 68 -10.635 -13.752 6.976 1.00 0.00 N ATOM 0 H ARG A 68 -13.060 -8.371 4.774 1.00 0.00 H new ATOM 0 HA ARG A 68 -10.543 -8.501 3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -11.319 -8.547 5.966 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -11.553 -10.258 5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -8.913 -8.853 5.139 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -9.314 -9.562 6.691 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -9.022 -10.987 4.023 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -8.039 -11.197 5.458 1.00 0.00 H new ATOM 0 HE ARG A 68 -10.763 -12.284 4.993 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -7.975 -11.945 7.148 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -8.527 -13.223 8.236 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -11.460 -13.895 6.394 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -10.494 -14.323 7.809 1.00 0.00 H new ATOM 1078 N ASP A 69 -12.631 -11.052 3.347 1.00 0.00 N ATOM 1079 CA ASP A 69 -12.930 -12.287 2.642 1.00 0.00 C ATOM 1080 C ASP A 69 -13.198 -12.000 1.200 1.00 0.00 C ATOM 1081 O ASP A 69 -12.808 -12.758 0.322 1.00 0.00 O ATOM 1082 CB ASP A 69 -14.094 -13.039 3.285 1.00 0.00 C ATOM 1083 CG ASP A 69 -13.647 -13.930 4.431 1.00 0.00 C ATOM 1084 OD1 ASP A 69 -13.921 -15.147 4.376 1.00 0.00 O ATOM 1085 OD2 ASP A 69 -12.995 -13.435 5.373 1.00 0.00 O ATOM 0 H ASP A 69 -13.344 -10.765 4.017 1.00 0.00 H new ATOM 0 HA ASP A 69 -12.059 -12.938 2.712 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -14.828 -12.321 3.652 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -14.592 -13.646 2.529 1.00 0.00 H new ATOM 1090 N ILE A 70 -13.873 -10.901 0.957 1.00 0.00 N ATOM 1091 CA ILE A 70 -14.113 -10.437 -0.386 1.00 0.00 C ATOM 1092 C ILE A 70 -12.785 -10.142 -1.081 1.00 0.00 C ATOM 1093 O ILE A 70 -12.558 -10.574 -2.212 1.00 0.00 O ATOM 1094 CB ILE A 70 -15.012 -9.188 -0.370 1.00 0.00 C ATOM 1095 CG1 ILE A 70 -16.445 -9.563 0.032 1.00 0.00 C ATOM 1096 CG2 ILE A 70 -14.991 -8.454 -1.711 1.00 0.00 C ATOM 1097 CD1 ILE A 70 -17.111 -10.562 -0.898 1.00 0.00 C ATOM 0 H ILE A 70 -14.270 -10.306 1.684 1.00 0.00 H new ATOM 0 HA ILE A 70 -14.630 -11.218 -0.944 1.00 0.00 H new ATOM 0 HB ILE A 70 -14.612 -8.501 0.376 1.00 0.00 H new ATOM 0 HG12 ILE A 70 -16.431 -9.976 1.041 1.00 0.00 H new ATOM 0 HG13 ILE A 70 -17.050 -8.657 0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 70 -15.638 -7.579 -1.657 1.00 0.00 H new ATOM 0 HG22 ILE A 70 -13.972 -8.139 -1.937 1.00 0.00 H new ATOM 0 HG23 ILE A 70 -15.347 -9.121 -2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 70 -18.120 -10.773 -0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 70 -17.160 -10.146 -1.904 1.00 0.00 H new ATOM 0 HD13 ILE A 70 -16.532 -11.485 -0.915 1.00 0.00 H new ATOM 1109 N TYR A 71 -11.904 -9.432 -0.382 1.00 0.00 N ATOM 1110 CA TYR A 71 -10.562 -9.141 -0.893 1.00 0.00 C ATOM 1111 C TYR A 71 -9.796 -10.434 -1.160 1.00 0.00 C ATOM 1112 O TYR A 71 -9.172 -10.590 -2.197 1.00 0.00 O ATOM 1113 CB TYR A 71 -9.781 -8.242 0.076 1.00 0.00 C ATOM 1114 CG TYR A 71 -8.335 -8.012 -0.327 1.00 0.00 C ATOM 1115 CD1 TYR A 71 -8.011 -7.239 -1.437 1.00 0.00 C ATOM 1116 CD2 TYR A 71 -7.296 -8.565 0.410 1.00 0.00 C ATOM 1117 CE1 TYR A 71 -6.692 -7.030 -1.800 1.00 0.00 C ATOM 1118 CE2 TYR A 71 -5.978 -8.359 0.054 1.00 0.00 C ATOM 1119 CZ TYR A 71 -5.680 -7.593 -1.050 1.00 0.00 C ATOM 1120 OH TYR A 71 -4.362 -7.385 -1.403 1.00 0.00 O ATOM 0 H TYR A 71 -12.093 -9.045 0.543 1.00 0.00 H new ATOM 0 HA TYR A 71 -10.673 -8.603 -1.834 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -10.285 -7.278 0.148 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -9.804 -8.689 1.070 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -8.801 -6.795 -2.025 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -7.523 -9.167 1.277 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -6.456 -6.429 -2.666 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -5.184 -8.797 0.640 1.00 0.00 H new ATOM 0 HH TYR A 71 -3.776 -7.850 -0.770 1.00 0.00 H new