USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -173:sc= 0.186 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot -18:sc= 0.0127 USER MOD Single : A 23 MET CE :methyl -129:sc= -4.08! (180deg=-5.74!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.232 USER MOD Single : A 33 LYS NZ :NH3+ -120:sc= -1.02 (180deg=-2.61!) USER MOD Single : A 34 SER OG : rot -132:sc= 0.796 USER MOD Single : A 38 GLN : amide:sc= -0.0804 K(o=-0.08,f=-1) USER MOD Single : A 39 ASN : amide:sc= -0.246 X(o=-0.25,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 1.090 -2.027 -2.186 1.00 0.00 N ATOM 93 CA GLY A 12 1.426 -1.337 -3.421 1.00 0.00 C ATOM 94 C GLY A 12 0.206 -1.057 -4.274 1.00 0.00 C ATOM 95 O GLY A 12 0.262 -1.139 -5.501 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.925 -0.397 -3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.134 -1.940 -3.990 1.00 0.00 H new ATOM 99 N ARG A 13 -0.906 -0.748 -3.617 1.00 0.00 N ATOM 100 CA ARG A 13 -2.157 -0.478 -4.307 1.00 0.00 C ATOM 101 C ARG A 13 -3.224 0.004 -3.322 1.00 0.00 C ATOM 102 O ARG A 13 -2.977 0.080 -2.120 1.00 0.00 O ATOM 103 CB ARG A 13 -2.605 -1.762 -4.992 1.00 0.00 C ATOM 104 CG ARG A 13 -3.968 -2.242 -4.551 1.00 0.00 C ATOM 105 CD ARG A 13 -4.158 -3.716 -4.853 1.00 0.00 C ATOM 106 NE ARG A 13 -4.529 -3.945 -6.249 1.00 0.00 N ATOM 107 CZ ARG A 13 -3.954 -4.853 -7.040 1.00 0.00 C ATOM 108 NH1 ARG A 13 -2.975 -5.626 -6.584 1.00 0.00 N ATOM 109 NH2 ARG A 13 -4.362 -4.987 -8.294 1.00 0.00 N ATOM 0 H ARG A 13 -0.964 -0.679 -2.601 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.012 0.311 -5.045 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.617 -1.603 -6.070 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.872 -2.544 -4.793 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.088 -2.069 -3.481 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.741 -1.663 -5.056 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.237 -4.254 -4.630 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.931 -4.123 -4.201 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.276 -3.373 -6.644 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.655 -5.529 -5.620 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.543 -6.317 -7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.113 -4.397 -8.652 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.925 -5.680 -8.901 1.00 0.00 H new ATOM 123 N ALA A 14 -4.422 0.300 -3.832 1.00 0.00 N ATOM 124 CA ALA A 14 -5.509 0.739 -2.975 1.00 0.00 C ATOM 125 C ALA A 14 -6.867 0.620 -3.664 1.00 0.00 C ATOM 126 O ALA A 14 -6.952 0.320 -4.855 1.00 0.00 O ATOM 127 CB ALA A 14 -5.271 2.165 -2.516 1.00 0.00 C ATOM 0 H ALA A 14 -4.656 0.243 -4.823 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.528 0.081 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.093 2.483 -1.874 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.335 2.217 -1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.214 2.822 -3.384 1.00 0.00 H new ATOM 133 N TYR A 15 -7.926 0.871 -2.896 1.00 0.00 N ATOM 134 CA TYR A 15 -9.292 0.812 -3.407 1.00 0.00 C ATOM 135 C TYR A 15 -10.021 2.116 -3.102 1.00 0.00 C ATOM 136 O TYR A 15 -10.055 2.561 -1.955 1.00 0.00 O ATOM 137 CB TYR A 15 -10.044 -0.367 -2.784 1.00 0.00 C ATOM 138 CG TYR A 15 -11.494 -0.455 -3.207 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.864 -1.161 -4.343 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.493 0.168 -2.467 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.186 -1.244 -4.735 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.818 0.090 -2.852 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.160 -0.617 -3.986 1.00 0.00 C ATOM 144 OH TYR A 15 -15.478 -0.696 -4.372 1.00 0.00 O ATOM 0 H TYR A 15 -7.861 1.119 -1.909 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.254 0.670 -4.487 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.538 -1.294 -3.056 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.996 -0.284 -1.698 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.105 -1.655 -4.931 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.229 0.721 -1.578 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.455 -1.797 -5.623 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.582 0.580 -2.268 1.00 0.00 H new ATOM 0 HH TYR A 15 -16.035 -0.201 -3.736 1.00 0.00 H new ATOM 154 N SER A 16 -10.596 2.735 -4.130 1.00 0.00 N ATOM 155 CA SER A 16 -11.308 3.995 -3.949 1.00 0.00 C ATOM 156 C SER A 16 -12.816 3.774 -3.916 1.00 0.00 C ATOM 157 O SER A 16 -13.421 3.393 -4.918 1.00 0.00 O ATOM 158 CB SER A 16 -10.945 4.983 -5.065 1.00 0.00 C ATOM 159 OG SER A 16 -10.076 4.388 -6.013 1.00 0.00 O ATOM 0 H SER A 16 -10.583 2.388 -5.089 1.00 0.00 H new ATOM 0 HA SER A 16 -11.003 4.416 -2.991 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.853 5.323 -5.563 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.469 5.864 -4.634 1.00 0.00 H new ATOM 0 HG SER A 16 -9.776 5.067 -6.653 1.00 0.00 H new ATOM 165 N GLN A 17 -13.418 4.018 -2.757 1.00 0.00 N ATOM 166 CA GLN A 17 -14.856 3.848 -2.596 1.00 0.00 C ATOM 167 C GLN A 17 -15.621 4.823 -3.482 1.00 0.00 C ATOM 168 O GLN A 17 -16.746 4.551 -3.899 1.00 0.00 O ATOM 169 CB GLN A 17 -15.256 4.045 -1.131 1.00 0.00 C ATOM 170 CG GLN A 17 -15.312 2.751 -0.336 1.00 0.00 C ATOM 171 CD GLN A 17 -16.730 2.263 -0.117 1.00 0.00 C ATOM 172 OE1 GLN A 17 -17.513 2.892 0.596 1.00 0.00 O ATOM 173 NE2 GLN A 17 -17.069 1.135 -0.730 1.00 0.00 N ATOM 0 H GLN A 17 -12.933 4.334 -1.917 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.112 2.833 -2.899 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.546 4.722 -0.657 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.232 4.528 -1.091 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -14.744 1.982 -0.860 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.830 2.901 0.630 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -16.388 0.646 -1.312 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -18.010 0.757 -0.619 1.00 0.00 H new ATOM 182 N ASP A 18 -14.997 5.958 -3.771 1.00 0.00 N ATOM 183 CA ASP A 18 -15.611 6.974 -4.615 1.00 0.00 C ATOM 184 C ASP A 18 -15.832 6.433 -6.021 1.00 0.00 C ATOM 185 O ASP A 18 -16.958 6.400 -6.517 1.00 0.00 O ATOM 186 CB ASP A 18 -14.734 8.226 -4.667 1.00 0.00 C ATOM 187 CG ASP A 18 -15.548 9.505 -4.649 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.618 9.519 -4.005 1.00 0.00 O ATOM 189 OD2 ASP A 18 -15.116 10.493 -5.280 1.00 0.00 O ATOM 0 H ASP A 18 -14.065 6.198 -3.433 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.577 7.240 -4.185 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -14.050 8.222 -3.818 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.123 8.201 -5.569 1.00 0.00 H new ATOM 194 N LEU A 19 -14.747 6.003 -6.656 1.00 0.00 N ATOM 195 CA LEU A 19 -14.816 5.453 -8.002 1.00 0.00 C ATOM 196 C LEU A 19 -15.474 4.076 -7.991 1.00 0.00 C ATOM 197 O LEU A 19 -16.041 3.639 -8.992 1.00 0.00 O ATOM 198 CB LEU A 19 -13.415 5.364 -8.611 1.00 0.00 C ATOM 199 CG LEU A 19 -13.246 6.074 -9.955 1.00 0.00 C ATOM 200 CD1 LEU A 19 -12.761 7.499 -9.749 1.00 0.00 C ATOM 201 CD2 LEU A 19 -12.284 5.304 -10.847 1.00 0.00 C ATOM 0 H LEU A 19 -13.808 6.026 -6.258 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.425 6.120 -8.613 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.701 5.784 -7.903 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.157 4.313 -8.738 1.00 0.00 H new ATOM 0 HG LEU A 19 -14.217 6.112 -10.449 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.647 7.988 -10.716 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -13.487 8.047 -9.149 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.801 7.486 -9.234 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.176 5.824 -11.799 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.312 5.234 -10.359 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.674 4.302 -11.023 1.00 0.00 H new ATOM 213 N GLY A 20 -15.393 3.403 -6.850 1.00 0.00 N ATOM 214 CA GLY A 20 -15.983 2.084 -6.720 1.00 0.00 C ATOM 215 C GLY A 20 -15.210 1.023 -7.478 1.00 0.00 C ATOM 216 O GLY A 20 -15.783 0.284 -8.279 1.00 0.00 O ATOM 0 H GLY A 20 -14.928 3.748 -6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.027 1.812 -5.665 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.009 2.111 -7.086 1.00 0.00 H new ATOM 220 N LYS A 21 -13.906 0.946 -7.226 1.00 0.00 N ATOM 221 CA LYS A 21 -13.059 -0.036 -7.893 1.00 0.00 C ATOM 222 C LYS A 21 -11.629 0.042 -7.371 1.00 0.00 C ATOM 223 O LYS A 21 -11.144 1.120 -7.028 1.00 0.00 O ATOM 224 CB LYS A 21 -13.075 0.188 -9.407 1.00 0.00 C ATOM 225 CG LYS A 21 -12.456 1.510 -9.835 1.00 0.00 C ATOM 226 CD LYS A 21 -11.087 1.309 -10.469 1.00 0.00 C ATOM 227 CE LYS A 21 -10.926 2.150 -11.725 1.00 0.00 C ATOM 228 NZ LYS A 21 -11.432 1.444 -12.934 1.00 0.00 N ATOM 0 H LYS A 21 -13.415 1.550 -6.567 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.454 -1.029 -7.677 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.539 -0.628 -9.892 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.105 0.148 -9.761 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.116 2.009 -10.544 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.364 2.166 -8.970 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.310 1.573 -9.751 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.950 0.256 -10.715 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.462 3.091 -11.603 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.874 2.398 -11.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.304 2.051 -13.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.903 0.558 -13.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.442 1.229 -12.813 1.00 0.00 H new ATOM 242 N CYS A 22 -10.959 -1.104 -7.307 1.00 0.00 N ATOM 243 CA CYS A 22 -9.587 -1.148 -6.821 1.00 0.00 C ATOM 244 C CYS A 22 -8.602 -0.749 -7.910 1.00 0.00 C ATOM 245 O CYS A 22 -8.775 -1.088 -9.081 1.00 0.00 O ATOM 246 CB CYS A 22 -9.233 -2.539 -6.293 1.00 0.00 C ATOM 247 SG CYS A 22 -8.067 -2.518 -4.892 1.00 0.00 S ATOM 0 H CYS A 22 -11.342 -2.008 -7.584 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.513 -0.431 -6.003 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.148 -3.044 -5.985 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -8.802 -3.127 -7.104 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.468 -1.365 -4.843 1.00 0.00 H new ATOM 252 N MET A 23 -7.566 -0.032 -7.505 1.00 0.00 N ATOM 253 CA MET A 23 -6.531 0.420 -8.420 1.00 0.00 C ATOM 254 C MET A 23 -5.162 0.112 -7.830 1.00 0.00 C ATOM 255 O MET A 23 -5.026 -0.774 -6.989 1.00 0.00 O ATOM 256 CB MET A 23 -6.681 1.925 -8.710 1.00 0.00 C ATOM 257 CG MET A 23 -7.745 2.597 -7.883 1.00 0.00 C ATOM 258 SD MET A 23 -8.130 4.264 -8.452 1.00 0.00 S ATOM 259 CE MET A 23 -8.696 3.931 -10.118 1.00 0.00 C ATOM 0 H MET A 23 -7.419 0.252 -6.536 1.00 0.00 H new ATOM 0 HA MET A 23 -6.634 -0.110 -9.367 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.726 2.418 -8.528 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.914 2.061 -9.766 1.00 0.00 H new ATOM 0 HG2 MET A 23 -8.652 1.992 -7.906 1.00 0.00 H new ATOM 0 HG3 MET A 23 -7.417 2.640 -6.844 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.165 4.576 -10.818 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.502 2.888 -10.366 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.766 4.127 -10.185 1.00 0.00 H new ATOM 269 N GLU A 24 -4.155 0.834 -8.278 1.00 0.00 N ATOM 270 CA GLU A 24 -2.797 0.630 -7.798 1.00 0.00 C ATOM 271 C GLU A 24 -2.256 1.870 -7.112 1.00 0.00 C ATOM 272 O GLU A 24 -2.769 2.971 -7.298 1.00 0.00 O ATOM 273 CB GLU A 24 -1.878 0.282 -8.956 1.00 0.00 C ATOM 274 CG GLU A 24 -1.756 1.402 -9.957 1.00 0.00 C ATOM 275 CD GLU A 24 -0.761 1.102 -11.060 1.00 0.00 C ATOM 276 OE1 GLU A 24 0.115 0.236 -10.851 1.00 0.00 O ATOM 277 OE2 GLU A 24 -0.857 1.733 -12.134 1.00 0.00 O ATOM 0 H GLU A 24 -4.249 1.571 -8.977 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.829 -0.188 -7.079 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.889 0.037 -8.569 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.254 -0.609 -9.458 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.733 1.595 -10.399 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.454 2.313 -9.440 1.00 0.00 H new ATOM 284 N CYS A 25 -1.194 1.683 -6.345 1.00 0.00 N ATOM 285 CA CYS A 25 -0.554 2.791 -5.651 1.00 0.00 C ATOM 286 C CYS A 25 0.350 3.544 -6.607 1.00 0.00 C ATOM 287 O CYS A 25 0.526 4.756 -6.489 1.00 0.00 O ATOM 288 CB CYS A 25 0.242 2.298 -4.445 1.00 0.00 C ATOM 289 SG CYS A 25 0.043 3.328 -2.958 1.00 0.00 S ATOM 0 H CYS A 25 -0.756 0.775 -6.187 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.331 3.464 -5.287 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.065 1.278 -4.212 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.299 2.261 -4.710 1.00 0.00 H new ATOM 294 N SER A 26 0.899 2.823 -7.583 1.00 0.00 N ATOM 295 CA SER A 26 1.753 3.441 -8.582 1.00 0.00 C ATOM 296 C SER A 26 1.017 4.614 -9.220 1.00 0.00 C ATOM 297 O SER A 26 1.633 5.546 -9.733 1.00 0.00 O ATOM 298 CB SER A 26 2.153 2.422 -9.652 1.00 0.00 C ATOM 299 OG SER A 26 3.467 1.940 -9.432 1.00 0.00 O ATOM 0 H SER A 26 0.766 1.818 -7.699 1.00 0.00 H new ATOM 0 HA SER A 26 2.661 3.802 -8.100 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.451 1.588 -9.645 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.092 2.882 -10.638 1.00 0.00 H new ATOM 0 HG SER A 26 3.698 1.290 -10.128 1.00 0.00 H new ATOM 305 N VAL A 27 -0.316 4.561 -9.163 1.00 0.00 N ATOM 306 CA VAL A 27 -1.144 5.625 -9.716 1.00 0.00 C ATOM 307 C VAL A 27 -1.040 6.885 -8.863 1.00 0.00 C ATOM 308 O VAL A 27 -1.147 8.002 -9.367 1.00 0.00 O ATOM 309 CB VAL A 27 -2.624 5.195 -9.825 1.00 0.00 C ATOM 310 CG1 VAL A 27 -3.515 6.379 -10.175 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.782 4.087 -10.856 1.00 0.00 C ATOM 0 H VAL A 27 -0.839 3.794 -8.740 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.773 5.836 -10.719 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.936 4.814 -8.853 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.551 6.047 -10.245 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.430 7.140 -9.400 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.203 6.799 -11.131 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.831 3.796 -10.920 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.445 4.444 -11.829 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.184 3.225 -10.559 1.00 0.00 H new ATOM 321 N CYS A 28 -0.831 6.688 -7.568 1.00 0.00 N ATOM 322 CA CYS A 28 -0.709 7.798 -6.631 1.00 0.00 C ATOM 323 C CYS A 28 0.580 8.577 -6.883 1.00 0.00 C ATOM 324 O CYS A 28 0.547 9.758 -7.228 1.00 0.00 O ATOM 325 CB CYS A 28 -0.735 7.281 -5.189 1.00 0.00 C ATOM 326 SG CYS A 28 -2.195 7.809 -4.233 1.00 0.00 S ATOM 0 H CYS A 28 -0.742 5.766 -7.141 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.555 8.468 -6.783 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.699 6.192 -5.205 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.164 7.622 -4.676 1.00 0.00 H new ATOM 331 N LYS A 29 1.712 7.902 -6.710 1.00 0.00 N ATOM 332 CA LYS A 29 3.014 8.523 -6.921 1.00 0.00 C ATOM 333 C LYS A 29 3.212 9.727 -6.002 1.00 0.00 C ATOM 334 O LYS A 29 4.051 10.588 -6.267 1.00 0.00 O ATOM 335 CB LYS A 29 3.165 8.952 -8.381 1.00 0.00 C ATOM 336 CG LYS A 29 4.563 8.731 -8.939 1.00 0.00 C ATOM 337 CD LYS A 29 4.519 8.236 -10.376 1.00 0.00 C ATOM 338 CE LYS A 29 5.548 7.145 -10.621 1.00 0.00 C ATOM 339 NZ LYS A 29 4.997 5.789 -10.348 1.00 0.00 N ATOM 0 H LYS A 29 1.753 6.924 -6.424 1.00 0.00 H new ATOM 0 HA LYS A 29 3.778 7.784 -6.681 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.449 8.400 -8.989 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.910 10.008 -8.469 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.126 9.663 -8.891 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.092 8.007 -8.320 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.523 7.855 -10.600 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.702 9.069 -11.055 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.892 7.196 -11.654 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.418 7.318 -9.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.730 5.074 -10.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.692 5.731 -9.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.183 5.613 -10.971 1.00 0.00 H new ATOM 353 N ASN A 30 2.436 9.783 -4.922 1.00 0.00 N ATOM 354 CA ASN A 30 2.530 10.883 -3.964 1.00 0.00 C ATOM 355 C ASN A 30 2.516 12.236 -4.674 1.00 0.00 C ATOM 356 O ASN A 30 3.565 12.783 -5.009 1.00 0.00 O ATOM 357 CB ASN A 30 3.805 10.749 -3.129 1.00 0.00 C ATOM 358 CG ASN A 30 3.591 11.140 -1.681 1.00 0.00 C ATOM 359 OD1 ASN A 30 3.398 10.285 -0.817 1.00 0.00 O ATOM 360 ND2 ASN A 30 3.624 12.440 -1.408 1.00 0.00 N ATOM 0 H ASN A 30 1.735 9.080 -4.688 1.00 0.00 H new ATOM 0 HA ASN A 30 1.661 10.831 -3.308 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.160 9.720 -3.176 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.586 11.376 -3.560 1.00 0.00 H new ATOM 0 HD21 ASN A 30 3.486 12.764 -0.451 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.787 13.114 -2.156 1.00 0.00 H new ATOM 367 N SER A 31 1.318 12.768 -4.899 1.00 0.00 N ATOM 368 CA SER A 31 1.168 14.054 -5.568 1.00 0.00 C ATOM 369 C SER A 31 -0.242 14.604 -5.378 1.00 0.00 C ATOM 370 O SER A 31 -0.423 15.762 -5.004 1.00 0.00 O ATOM 371 CB SER A 31 1.480 13.918 -7.058 1.00 0.00 C ATOM 372 OG SER A 31 0.481 13.163 -7.722 1.00 0.00 O ATOM 0 H SER A 31 0.439 12.328 -4.628 1.00 0.00 H new ATOM 0 HA SER A 31 1.874 14.753 -5.120 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.552 14.908 -7.509 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.450 13.437 -7.187 1.00 0.00 H new ATOM 0 HG SER A 31 0.703 13.092 -8.674 1.00 0.00 H new ATOM 378 N GLU A 32 -1.238 13.765 -5.641 1.00 0.00 N ATOM 379 CA GLU A 32 -2.633 14.167 -5.499 1.00 0.00 C ATOM 380 C GLU A 32 -3.230 13.608 -4.212 1.00 0.00 C ATOM 381 O GLU A 32 -2.772 12.589 -3.695 1.00 0.00 O ATOM 382 CB GLU A 32 -3.448 13.692 -6.702 1.00 0.00 C ATOM 383 CG GLU A 32 -3.418 12.185 -6.902 1.00 0.00 C ATOM 384 CD GLU A 32 -4.204 11.742 -8.119 1.00 0.00 C ATOM 385 OE1 GLU A 32 -3.706 11.931 -9.249 1.00 0.00 O ATOM 386 OE2 GLU A 32 -5.318 11.205 -7.944 1.00 0.00 O ATOM 0 H GLU A 32 -1.106 12.803 -5.953 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.669 15.255 -5.453 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.482 14.013 -6.579 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.069 14.177 -7.601 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.384 11.856 -7.003 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.823 11.697 -6.015 1.00 0.00 H new ATOM 393 N LYS A 33 -4.255 14.281 -3.699 1.00 0.00 N ATOM 394 CA LYS A 33 -4.914 13.849 -2.472 1.00 0.00 C ATOM 395 C LYS A 33 -5.889 12.709 -2.752 1.00 0.00 C ATOM 396 O LYS A 33 -7.092 12.835 -2.523 1.00 0.00 O ATOM 397 CB LYS A 33 -5.650 15.024 -1.824 1.00 0.00 C ATOM 398 CG LYS A 33 -6.604 15.739 -2.768 1.00 0.00 C ATOM 399 CD LYS A 33 -6.058 17.092 -3.195 1.00 0.00 C ATOM 400 CE LYS A 33 -5.876 18.020 -2.005 1.00 0.00 C ATOM 401 NZ LYS A 33 -4.463 18.053 -1.535 1.00 0.00 N ATOM 0 H LYS A 33 -4.647 15.127 -4.113 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.150 13.487 -1.784 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.209 14.661 -0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.917 15.739 -1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.777 15.121 -3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.569 15.873 -2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.102 16.956 -3.702 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.738 17.549 -3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.191 19.027 -2.279 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.522 17.695 -1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.418 17.734 -0.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.885 17.424 -2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.098 19.024 -1.602 1.00 0.00 H new ATOM 415 N SER A 34 -5.361 11.596 -3.250 1.00 0.00 N ATOM 416 CA SER A 34 -6.183 10.432 -3.562 1.00 0.00 C ATOM 417 C SER A 34 -6.902 9.927 -2.316 1.00 0.00 C ATOM 418 O SER A 34 -6.308 9.822 -1.243 1.00 0.00 O ATOM 419 CB SER A 34 -5.321 9.319 -4.161 1.00 0.00 C ATOM 420 OG SER A 34 -5.847 8.877 -5.402 1.00 0.00 O ATOM 0 H SER A 34 -4.367 11.475 -3.446 1.00 0.00 H new ATOM 0 HA SER A 34 -6.933 10.731 -4.294 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.302 9.680 -4.302 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.269 8.481 -3.466 1.00 0.00 H new ATOM 0 HG SER A 34 -5.879 7.898 -5.413 1.00 0.00 H new ATOM 426 N ASP A 35 -8.185 9.616 -2.465 1.00 0.00 N ATOM 427 CA ASP A 35 -8.987 9.123 -1.352 1.00 0.00 C ATOM 428 C ASP A 35 -8.714 7.645 -1.081 1.00 0.00 C ATOM 429 O ASP A 35 -9.056 7.130 -0.017 1.00 0.00 O ATOM 430 CB ASP A 35 -10.475 9.334 -1.638 1.00 0.00 C ATOM 431 CG ASP A 35 -10.978 10.670 -1.127 1.00 0.00 C ATOM 432 OD1 ASP A 35 -10.218 11.658 -1.198 1.00 0.00 O ATOM 433 OD2 ASP A 35 -12.134 10.728 -0.655 1.00 0.00 O ATOM 0 H ASP A 35 -8.692 9.697 -3.346 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.707 9.688 -0.463 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.648 9.270 -2.712 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -11.049 8.531 -1.174 1.00 0.00 H new ATOM 438 N PHE A 36 -8.110 6.965 -2.050 1.00 0.00 N ATOM 439 CA PHE A 36 -7.805 5.545 -1.910 1.00 0.00 C ATOM 440 C PHE A 36 -6.375 5.310 -1.465 1.00 0.00 C ATOM 441 O PHE A 36 -6.041 4.225 -0.993 1.00 0.00 O ATOM 442 CB PHE A 36 -8.084 4.817 -3.230 1.00 0.00 C ATOM 443 CG PHE A 36 -6.893 4.715 -4.138 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.049 5.796 -4.330 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.613 3.529 -4.784 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.947 5.691 -5.154 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.510 3.414 -5.606 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.678 4.496 -5.792 1.00 0.00 C ATOM 0 H PHE A 36 -7.822 7.373 -2.939 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.453 5.142 -1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.446 3.813 -3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.885 5.336 -3.756 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.255 6.731 -3.830 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.265 2.679 -4.645 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.297 6.541 -5.300 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.300 2.478 -6.102 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.816 4.410 -6.436 1.00 0.00 H new ATOM 458 N CYS A 37 -5.529 6.320 -1.587 1.00 0.00 N ATOM 459 CA CYS A 37 -4.147 6.174 -1.164 1.00 0.00 C ATOM 460 C CYS A 37 -4.067 5.800 0.309 1.00 0.00 C ATOM 461 O CYS A 37 -2.981 5.551 0.834 1.00 0.00 O ATOM 462 CB CYS A 37 -3.353 7.453 -1.444 1.00 0.00 C ATOM 463 SG CYS A 37 -1.792 7.179 -2.344 1.00 0.00 S ATOM 0 H CYS A 37 -5.769 7.235 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.701 5.365 -1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.977 8.136 -2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.132 7.945 -0.497 1.00 0.00 H new ATOM 468 N GLN A 38 -5.220 5.726 0.970 1.00 0.00 N ATOM 469 CA GLN A 38 -5.254 5.339 2.365 1.00 0.00 C ATOM 470 C GLN A 38 -5.272 3.829 2.483 1.00 0.00 C ATOM 471 O GLN A 38 -4.954 3.267 3.532 1.00 0.00 O ATOM 472 CB GLN A 38 -6.480 5.921 3.058 1.00 0.00 C ATOM 473 CG GLN A 38 -7.744 5.890 2.215 1.00 0.00 C ATOM 474 CD GLN A 38 -8.973 5.514 3.021 1.00 0.00 C ATOM 475 OE1 GLN A 38 -8.904 4.683 3.927 1.00 0.00 O ATOM 476 NE2 GLN A 38 -10.104 6.124 2.694 1.00 0.00 N ATOM 0 H GLN A 38 -6.132 5.928 0.560 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.360 5.731 2.850 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.658 5.369 3.981 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.269 6.953 3.339 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.897 6.869 1.761 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.616 5.177 1.401 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.115 6.806 1.936 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.963 5.911 3.201 1.00 0.00 H new ATOM 485 N ASN A 39 -5.635 3.182 1.392 1.00 0.00 N ATOM 486 CA ASN A 39 -5.684 1.731 1.354 1.00 0.00 C ATOM 487 C ASN A 39 -4.269 1.174 1.344 1.00 0.00 C ATOM 488 O ASN A 39 -3.942 0.242 2.078 1.00 0.00 O ATOM 489 CB ASN A 39 -6.463 1.258 0.127 1.00 0.00 C ATOM 490 CG ASN A 39 -7.633 0.366 0.493 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.762 0.834 0.645 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.370 -0.927 0.637 1.00 0.00 N ATOM 0 H ASN A 39 -5.901 3.638 0.519 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.199 1.364 2.242 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.829 2.125 -0.424 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.792 0.717 -0.540 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.118 -1.575 0.883 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.420 -1.272 0.502 1.00 0.00 H new ATOM 499 N CYS A 40 -3.434 1.780 0.515 1.00 0.00 N ATOM 500 CA CYS A 40 -2.030 1.397 0.389 1.00 0.00 C ATOM 501 C CYS A 40 -1.394 1.186 1.764 1.00 0.00 C ATOM 502 O CYS A 40 -1.900 1.678 2.772 1.00 0.00 O ATOM 503 CB CYS A 40 -1.259 2.488 -0.358 1.00 0.00 C ATOM 504 SG CYS A 40 -1.671 2.633 -2.125 1.00 0.00 S ATOM 0 H CYS A 40 -3.708 2.553 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.983 0.461 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.450 3.446 0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.191 2.290 -0.262 1.00 0.00 H new ATOM 509 N PRO A 41 -0.264 0.457 1.822 1.00 0.00 N ATOM 510 CA PRO A 41 0.440 0.196 3.078 1.00 0.00 C ATOM 511 C PRO A 41 1.276 1.393 3.526 1.00 0.00 C ATOM 512 O PRO A 41 2.134 1.873 2.784 1.00 0.00 O ATOM 513 CB PRO A 41 1.343 -0.982 2.725 1.00 0.00 C ATOM 514 CG PRO A 41 1.640 -0.801 1.277 1.00 0.00 C ATOM 515 CD PRO A 41 0.417 -0.164 0.668 1.00 0.00 C ATOM 0 HA PRO A 41 -0.243 -0.001 3.904 1.00 0.00 H new ATOM 0 HB2 PRO A 41 2.255 -0.976 3.321 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.846 -1.934 2.913 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.517 -0.170 1.136 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.857 -1.758 0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.684 0.577 -0.086 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.218 -0.903 0.178 1.00 0.00 H new