USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 210 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 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0091 X(o=-0.0091,f=-0.15) USER MOD Single : A 19 THR OG1 : rot -48:sc= 1.02 USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= 0.473 (180deg=0.0435) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.0766 F(o=-0.83,f=-0.077) USER MOD Single : A 31 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0193) USER MOD Single : A 36 ASN : amide:sc= -0.901 K(o=-0.9,f=-5.9!) USER MOD Single : A 42 ASN : amide:sc= -0.0141 X(o=-0.014,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N GLY A 11 -5.803 20.023 -11.415 1.00 0.00 N ATOM 144 CA GLY A 11 -5.433 20.697 -12.646 1.00 0.00 C ATOM 145 C GLY A 11 -3.959 20.554 -12.966 1.00 0.00 C ATOM 146 O GLY A 11 -3.592 20.149 -14.069 1.00 0.00 O ATOM 0 HA2 GLY A 11 -6.021 20.291 -13.469 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.683 21.755 -12.566 1.00 0.00 H new ATOM 150 N TYR A 12 -3.111 20.887 -11.999 1.00 0.00 N ATOM 151 CA TYR A 12 -1.667 20.798 -12.184 1.00 0.00 C ATOM 152 C TYR A 12 -1.123 19.495 -11.605 1.00 0.00 C ATOM 153 O TYR A 12 -1.795 18.822 -10.823 1.00 0.00 O ATOM 154 CB TYR A 12 -0.972 21.991 -11.526 1.00 0.00 C ATOM 155 CG TYR A 12 -1.209 23.301 -12.242 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.485 23.845 -12.332 1.00 0.00 C ATOM 157 CD2 TYR A 12 -0.159 23.993 -12.831 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.706 25.042 -12.986 1.00 0.00 C ATOM 159 CE2 TYR A 12 -0.371 25.191 -13.487 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.646 25.711 -13.561 1.00 0.00 C ATOM 161 OH TYR A 12 -1.862 26.903 -14.214 1.00 0.00 O ATOM 0 H TYR A 12 -3.398 21.221 -11.079 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.462 20.813 -13.254 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.320 22.081 -10.497 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.100 21.798 -11.484 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.317 23.323 -11.883 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.841 23.588 -12.776 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.704 25.451 -13.047 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.457 25.717 -13.939 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.012 27.245 -14.561 1.00 0.00 H new ATOM 171 N PHE A 13 0.098 19.146 -11.995 1.00 0.00 N ATOM 172 CA PHE A 13 0.734 17.925 -11.516 1.00 0.00 C ATOM 173 C PHE A 13 2.238 18.122 -11.353 1.00 0.00 C ATOM 174 O PHE A 13 2.847 18.990 -11.978 1.00 0.00 O ATOM 175 CB PHE A 13 0.462 16.770 -12.482 1.00 0.00 C ATOM 176 CG PHE A 13 1.512 16.618 -13.546 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.764 17.645 -14.441 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.247 15.449 -13.650 1.00 0.00 C ATOM 179 CE1 PHE A 13 2.728 17.508 -15.421 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.214 15.305 -14.627 1.00 0.00 C ATOM 181 CZ PHE A 13 3.455 16.337 -15.513 1.00 0.00 C ATOM 0 H PHE A 13 0.667 19.692 -12.642 1.00 0.00 H new ATOM 0 HA PHE A 13 0.309 17.683 -10.542 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.393 15.841 -11.915 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.506 16.925 -12.958 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.200 18.564 -14.372 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.062 14.640 -12.959 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.913 18.315 -16.114 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.780 14.388 -14.698 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.211 16.228 -16.277 1.00 0.00 H new ATOM 191 N PRO A 14 2.853 17.298 -10.491 1.00 0.00 N ATOM 192 CA PRO A 14 4.293 17.362 -10.225 1.00 0.00 C ATOM 193 C PRO A 14 5.124 16.896 -11.416 1.00 0.00 C ATOM 194 O PRO A 14 4.815 15.882 -12.042 1.00 0.00 O ATOM 195 CB PRO A 14 4.477 16.411 -9.040 1.00 0.00 C ATOM 196 CG PRO A 14 3.338 15.456 -9.140 1.00 0.00 C ATOM 197 CD PRO A 14 2.189 16.240 -9.711 1.00 0.00 C ATOM 0 HA PRO A 14 4.626 18.381 -10.028 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.434 15.892 -9.094 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.459 16.950 -8.093 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.592 14.612 -9.782 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.084 15.048 -8.162 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.551 15.618 -10.339 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.557 16.656 -8.926 1.00 0.00 H new ATOM 205 N CYS A 15 6.180 17.642 -11.722 1.00 0.00 N ATOM 206 CA CYS A 15 7.056 17.306 -12.838 1.00 0.00 C ATOM 207 C CYS A 15 7.871 16.053 -12.531 1.00 0.00 C ATOM 208 O CYS A 15 8.969 16.132 -11.982 1.00 0.00 O ATOM 209 CB CYS A 15 7.994 18.474 -13.147 1.00 0.00 C ATOM 210 SG CYS A 15 9.300 18.080 -14.354 1.00 0.00 S ATOM 0 H CYS A 15 6.450 18.483 -11.213 1.00 0.00 H new ATOM 0 HA CYS A 15 6.433 17.109 -13.710 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.404 19.309 -13.525 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.460 18.807 -12.220 1.00 0.00 H new ATOM 215 N GLY A 16 7.324 14.895 -12.890 1.00 0.00 N ATOM 216 CA GLY A 16 8.013 13.641 -12.646 1.00 0.00 C ATOM 217 C GLY A 16 8.339 13.435 -11.180 1.00 0.00 C ATOM 218 O GLY A 16 7.487 13.008 -10.402 1.00 0.00 O ATOM 0 H GLY A 16 6.416 14.803 -13.345 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.394 12.815 -12.997 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.935 13.617 -13.227 1.00 0.00 H new ATOM 222 N ASN A 17 9.577 13.738 -10.802 1.00 0.00 N ATOM 223 CA ASN A 17 10.014 13.582 -9.420 1.00 0.00 C ATOM 224 C ASN A 17 10.294 14.938 -8.780 1.00 0.00 C ATOM 225 O ASN A 17 10.345 15.062 -7.556 1.00 0.00 O ATOM 226 CB ASN A 17 11.268 12.706 -9.355 1.00 0.00 C ATOM 227 CG ASN A 17 10.942 11.249 -9.091 1.00 0.00 C ATOM 228 OD1 ASN A 17 10.257 10.920 -8.123 1.00 0.00 O ATOM 229 ND2 ASN A 17 11.434 10.367 -9.954 1.00 0.00 N ATOM 0 H ASN A 17 10.295 14.093 -11.434 1.00 0.00 H new ATOM 0 HA ASN A 17 9.211 13.098 -8.865 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.815 12.789 -10.294 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.926 13.076 -8.569 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.249 9.372 -9.828 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.997 10.685 -10.743 1.00 0.00 H new ATOM 236 N LEU A 18 10.475 15.954 -9.617 1.00 0.00 N ATOM 237 CA LEU A 18 10.750 17.303 -9.135 1.00 0.00 C ATOM 238 C LEU A 18 9.564 17.852 -8.347 1.00 0.00 C ATOM 239 O LEU A 18 8.533 17.191 -8.215 1.00 0.00 O ATOM 240 CB LEU A 18 11.069 18.231 -10.309 1.00 0.00 C ATOM 241 CG LEU A 18 12.541 18.320 -10.712 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.680 18.935 -12.096 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.327 19.125 -9.687 1.00 0.00 C ATOM 0 H LEU A 18 10.436 15.869 -10.633 1.00 0.00 H new ATOM 0 HA LEU A 18 11.614 17.256 -8.472 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.495 17.900 -11.175 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.720 19.233 -10.060 1.00 0.00 H new ATOM 0 HG LEU A 18 12.951 17.310 -10.743 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.735 18.990 -12.365 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.152 18.318 -12.823 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.253 19.938 -12.093 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.373 19.178 -9.990 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.916 20.133 -9.623 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.256 18.642 -8.713 1.00 0.00 H new ATOM 255 N THR A 19 9.716 19.066 -7.827 1.00 0.00 N ATOM 256 CA THR A 19 8.659 19.704 -7.053 1.00 0.00 C ATOM 257 C THR A 19 7.986 20.814 -7.853 1.00 0.00 C ATOM 258 O THR A 19 7.360 21.709 -7.286 1.00 0.00 O ATOM 259 CB THR A 19 9.202 20.291 -5.737 1.00 0.00 C ATOM 260 OG1 THR A 19 8.122 20.798 -4.944 1.00 0.00 O ATOM 261 CG2 THR A 19 10.201 21.405 -6.013 1.00 0.00 C ATOM 0 H THR A 19 10.562 19.627 -7.928 1.00 0.00 H new ATOM 0 HA THR A 19 7.926 18.931 -6.821 1.00 0.00 H new ATOM 0 HB THR A 19 9.710 19.495 -5.192 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.540 21.356 -5.502 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.571 21.804 -5.069 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.036 21.010 -6.592 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.713 22.200 -6.577 1.00 0.00 H new ATOM 269 N LYS A 20 8.119 20.749 -9.173 1.00 0.00 N ATOM 270 CA LYS A 20 7.522 21.748 -10.052 1.00 0.00 C ATOM 271 C LYS A 20 6.120 21.327 -10.481 1.00 0.00 C ATOM 272 O LYS A 20 5.850 20.142 -10.680 1.00 0.00 O ATOM 273 CB LYS A 20 8.402 21.962 -11.286 1.00 0.00 C ATOM 274 CG LYS A 20 7.669 22.603 -12.452 1.00 0.00 C ATOM 275 CD LYS A 20 8.618 22.939 -13.590 1.00 0.00 C ATOM 276 CE LYS A 20 9.361 21.705 -14.079 1.00 0.00 C ATOM 277 NZ LYS A 20 10.818 21.781 -13.781 1.00 0.00 N ATOM 0 H LYS A 20 8.635 20.015 -9.658 1.00 0.00 H new ATOM 0 HA LYS A 20 7.448 22.684 -9.499 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.251 22.589 -11.012 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.805 21.001 -11.605 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.893 21.927 -12.811 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.169 23.511 -12.114 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.057 23.378 -14.415 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.336 23.689 -13.257 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.940 20.817 -13.608 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.215 21.595 -15.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.339 21.162 -14.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.146 22.761 -13.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.989 21.473 -12.802 1.00 0.00 H new ATOM 291 N CYS A 21 5.231 22.304 -10.624 1.00 0.00 N ATOM 292 CA CYS A 21 3.857 22.036 -11.030 1.00 0.00 C ATOM 293 C CYS A 21 3.596 22.556 -12.441 1.00 0.00 C ATOM 294 O CYS A 21 3.877 23.715 -12.749 1.00 0.00 O ATOM 295 CB CYS A 21 2.877 22.680 -10.047 1.00 0.00 C ATOM 296 SG CYS A 21 1.925 21.485 -9.056 1.00 0.00 S ATOM 0 H CYS A 21 5.438 23.290 -10.464 1.00 0.00 H new ATOM 0 HA CYS A 21 3.707 20.956 -11.026 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.431 23.334 -9.374 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.182 23.310 -10.603 1.00 0.00 H new ATOM 0 HG CYS A 21 1.127 22.125 -8.254 1.00 0.00 H new ATOM 301 N LEU A 22 3.056 21.692 -13.293 1.00 0.00 N ATOM 302 CA LEU A 22 2.755 22.064 -14.671 1.00 0.00 C ATOM 303 C LEU A 22 1.249 22.163 -14.893 1.00 0.00 C ATOM 304 O LEU A 22 0.457 21.467 -14.258 1.00 0.00 O ATOM 305 CB LEU A 22 3.358 21.044 -15.638 1.00 0.00 C ATOM 306 CG LEU A 22 4.845 21.215 -15.953 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.522 19.860 -16.086 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.030 22.033 -17.223 1.00 0.00 C ATOM 0 H LEU A 22 2.818 20.729 -13.054 1.00 0.00 H new ATOM 0 HA LEU A 22 3.196 23.042 -14.861 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.207 20.047 -15.224 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.801 21.088 -16.574 1.00 0.00 H new ATOM 0 HG LEU A 22 5.312 21.752 -15.127 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.579 20.002 -16.310 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.420 19.309 -15.151 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.053 19.296 -16.892 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.094 22.145 -17.432 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.548 21.524 -18.057 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.581 23.017 -17.090 1.00 0.00 H new ATOM 320 N PRO A 23 0.843 23.047 -15.816 1.00 0.00 N ATOM 321 CA PRO A 23 -0.570 23.256 -16.145 1.00 0.00 C ATOM 322 C PRO A 23 -1.177 22.064 -16.878 1.00 0.00 C ATOM 323 O PRO A 23 -0.462 21.158 -17.308 1.00 0.00 O ATOM 324 CB PRO A 23 -0.544 24.486 -17.056 1.00 0.00 C ATOM 325 CG PRO A 23 0.818 24.483 -17.658 1.00 0.00 C ATOM 326 CD PRO A 23 1.733 23.910 -16.611 1.00 0.00 C ATOM 0 HA PRO A 23 -1.182 23.383 -15.252 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.316 24.427 -17.823 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.725 25.401 -16.491 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.841 23.882 -18.567 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.125 25.492 -17.934 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.549 23.342 -17.058 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.185 24.692 -16.001 1.00 0.00 H new ATOM 334 N ARG A 24 -2.499 22.071 -17.016 1.00 0.00 N ATOM 335 CA ARG A 24 -3.201 20.990 -17.696 1.00 0.00 C ATOM 336 C ARG A 24 -3.010 21.083 -19.207 1.00 0.00 C ATOM 337 O ARG A 24 -3.096 20.081 -19.917 1.00 0.00 O ATOM 338 CB ARG A 24 -4.692 21.029 -17.357 1.00 0.00 C ATOM 339 CG ARG A 24 -5.404 22.266 -17.880 1.00 0.00 C ATOM 340 CD ARG A 24 -6.258 21.945 -19.097 1.00 0.00 C ATOM 341 NE ARG A 24 -7.527 21.325 -18.726 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.487 21.038 -19.598 1.00 0.00 C ATOM 343 NH1 ARG A 24 -8.323 21.313 -20.885 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.614 20.473 -19.184 1.00 0.00 N ATOM 0 H ARG A 24 -3.105 22.813 -16.666 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.781 20.045 -17.351 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.173 20.142 -17.769 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.811 20.982 -16.275 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -6.032 22.685 -17.094 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.669 23.027 -18.141 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.451 22.861 -19.656 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.708 21.277 -19.760 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.685 21.100 -17.744 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.458 21.746 -21.208 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.062 21.091 -21.552 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.744 20.259 -18.195 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.351 20.253 -19.855 1.00 0.00 H new ATOM 358 N ALA A 25 -2.751 22.293 -19.693 1.00 0.00 N ATOM 359 CA ALA A 25 -2.546 22.516 -21.118 1.00 0.00 C ATOM 360 C ALA A 25 -1.271 21.834 -21.603 1.00 0.00 C ATOM 361 O ALA A 25 -1.054 21.685 -22.806 1.00 0.00 O ATOM 362 CB ALA A 25 -2.496 24.007 -21.417 1.00 0.00 C ATOM 0 H ALA A 25 -2.678 23.134 -19.120 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.388 22.077 -21.654 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.342 24.159 -22.485 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.436 24.470 -21.116 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.674 24.462 -20.864 1.00 0.00 H new ATOM 368 N PHE A 26 -0.430 21.424 -20.660 1.00 0.00 N ATOM 369 CA PHE A 26 0.825 20.759 -20.992 1.00 0.00 C ATOM 370 C PHE A 26 0.587 19.591 -21.944 1.00 0.00 C ATOM 371 O PHE A 26 1.464 19.224 -22.726 1.00 0.00 O ATOM 372 CB PHE A 26 1.516 20.263 -19.720 1.00 0.00 C ATOM 373 CG PHE A 26 1.047 18.907 -19.274 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.259 18.714 -18.856 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.915 17.826 -19.272 1.00 0.00 C ATOM 376 CE1 PHE A 26 -0.693 17.467 -18.445 1.00 0.00 C ATOM 377 CE2 PHE A 26 1.486 16.578 -18.863 1.00 0.00 C ATOM 378 CZ PHE A 26 0.181 16.398 -18.448 1.00 0.00 C ATOM 0 H PHE A 26 -0.594 21.540 -19.660 1.00 0.00 H new ATOM 0 HA PHE A 26 1.470 21.483 -21.489 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.592 20.229 -19.890 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.343 20.981 -18.918 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.946 19.547 -18.851 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.937 17.961 -19.594 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.714 17.329 -18.122 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.171 15.743 -18.868 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.155 15.423 -18.127 1.00 0.00 H new ATOM 388 N HIS A 27 -0.607 19.010 -21.871 1.00 0.00 N ATOM 389 CA HIS A 27 -0.962 17.882 -22.726 1.00 0.00 C ATOM 390 C HIS A 27 -0.786 18.241 -24.198 1.00 0.00 C ATOM 391 O HIS A 27 -1.583 18.989 -24.766 1.00 0.00 O ATOM 392 CB HIS A 27 -2.404 17.450 -22.463 1.00 0.00 C ATOM 393 CG HIS A 27 -2.940 16.496 -23.486 1.00 0.00 C ATOM 394 ND1 HIS A 27 -3.431 16.713 -24.728 1.00 0.00 N flip ATOM 395 CD2 HIS A 27 -3.013 15.134 -23.279 1.00 0.00 C flip ATOM 396 CE1 HIS A 27 -3.787 15.492 -25.245 1.00 0.00 C flip ATOM 397 NE2 HIS A 27 -3.525 14.556 -24.350 1.00 0.00 N flip ATOM 0 H HIS A 27 -1.344 19.301 -21.229 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.294 17.054 -22.490 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.461 16.985 -21.479 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.040 18.335 -22.435 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.700 14.621 -22.382 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.212 15.324 -26.224 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.690 13.556 -24.467 1.00 0.00 H new ATOM 405 N CYS A 28 0.263 17.703 -24.812 1.00 0.00 N ATOM 406 CA CYS A 28 0.545 17.966 -26.218 1.00 0.00 C ATOM 407 C CYS A 28 0.563 19.466 -26.497 1.00 0.00 C ATOM 408 O CYS A 28 -0.444 20.044 -26.906 1.00 0.00 O ATOM 409 CB CYS A 28 -0.497 17.284 -27.105 1.00 0.00 C ATOM 410 SG CYS A 28 -0.222 15.498 -27.337 1.00 0.00 S ATOM 0 H CYS A 28 0.932 17.082 -24.357 1.00 0.00 H new ATOM 0 HA CYS A 28 1.530 17.559 -26.448 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.484 17.435 -26.669 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.502 17.770 -28.081 1.00 0.00 H new ATOM 415 N ASP A 29 1.715 20.090 -26.274 1.00 0.00 N ATOM 416 CA ASP A 29 1.865 21.523 -26.503 1.00 0.00 C ATOM 417 C ASP A 29 2.777 21.789 -27.696 1.00 0.00 C ATOM 418 O ASP A 29 2.513 22.677 -28.506 1.00 0.00 O ATOM 419 CB ASP A 29 2.427 22.204 -25.253 1.00 0.00 C ATOM 420 CG ASP A 29 3.849 21.776 -24.951 1.00 0.00 C ATOM 421 OD1 ASP A 29 4.152 20.574 -25.099 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.660 22.645 -24.566 1.00 0.00 O ATOM 0 H ASP A 29 2.558 19.626 -25.935 1.00 0.00 H new ATOM 0 HA ASP A 29 0.881 21.937 -26.722 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.397 23.285 -25.387 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.791 21.971 -24.399 1.00 0.00 H new ATOM 427 N GLY A 30 3.853 21.014 -27.797 1.00 0.00 N ATOM 428 CA GLY A 30 4.788 21.184 -28.894 1.00 0.00 C ATOM 429 C GLY A 30 6.232 21.066 -28.447 1.00 0.00 C ATOM 430 O GLY A 30 7.090 20.613 -29.206 1.00 0.00 O ATOM 0 H GLY A 30 4.094 20.272 -27.139 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.585 20.435 -29.660 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.631 22.160 -29.353 1.00 0.00 H new ATOM 434 N LYS A 31 6.504 21.478 -27.214 1.00 0.00 N ATOM 435 CA LYS A 31 7.854 21.418 -26.666 1.00 0.00 C ATOM 436 C LYS A 31 7.842 20.848 -25.251 1.00 0.00 C ATOM 437 O LYS A 31 6.781 20.567 -24.694 1.00 0.00 O ATOM 438 CB LYS A 31 8.487 22.811 -26.661 1.00 0.00 C ATOM 439 CG LYS A 31 8.323 23.558 -27.974 1.00 0.00 C ATOM 440 CD LYS A 31 9.554 24.387 -28.301 1.00 0.00 C ATOM 441 CE LYS A 31 10.635 23.544 -28.959 1.00 0.00 C ATOM 442 NZ LYS A 31 10.328 23.268 -30.390 1.00 0.00 N ATOM 0 H LYS A 31 5.806 21.858 -26.574 1.00 0.00 H new ATOM 0 HA LYS A 31 8.447 20.759 -27.299 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.042 23.400 -25.859 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.549 22.717 -26.436 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.139 22.846 -28.778 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.450 24.208 -27.917 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.276 25.207 -28.964 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.946 24.835 -27.388 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.593 24.059 -28.886 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.738 22.602 -28.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.147 22.809 -30.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.502 22.640 -30.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.121 24.162 -30.879 1.00 0.00 H new ATOM 456 N ASP A 32 9.028 20.682 -24.676 1.00 0.00 N ATOM 457 CA ASP A 32 9.154 20.148 -23.324 1.00 0.00 C ATOM 458 C ASP A 32 8.971 21.250 -22.286 1.00 0.00 C ATOM 459 O ASP A 32 9.497 22.353 -22.437 1.00 0.00 O ATOM 460 CB ASP A 32 10.517 19.480 -23.142 1.00 0.00 C ATOM 461 CG ASP A 32 11.651 20.484 -23.081 1.00 0.00 C ATOM 462 OD1 ASP A 32 12.144 20.889 -24.155 1.00 0.00 O ATOM 463 OD2 ASP A 32 12.046 20.866 -21.959 1.00 0.00 O ATOM 0 H ASP A 32 9.916 20.909 -25.124 1.00 0.00 H new ATOM 0 HA ASP A 32 8.371 19.403 -23.179 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.509 18.889 -22.226 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.692 18.788 -23.966 1.00 0.00 H new ATOM 468 N ASP A 33 8.220 20.945 -21.233 1.00 0.00 N ATOM 469 CA ASP A 33 7.967 21.909 -20.169 1.00 0.00 C ATOM 470 C ASP A 33 8.491 21.394 -18.832 1.00 0.00 C ATOM 471 O ASP A 33 8.908 22.173 -17.974 1.00 0.00 O ATOM 472 CB ASP A 33 6.470 22.205 -20.064 1.00 0.00 C ATOM 473 CG ASP A 33 5.863 22.596 -21.397 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.450 21.689 -22.149 1.00 0.00 O ATOM 475 OD2 ASP A 33 5.802 23.809 -21.688 1.00 0.00 O ATOM 0 H ASP A 33 7.776 20.037 -21.094 1.00 0.00 H new ATOM 0 HA ASP A 33 8.495 22.830 -20.415 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.955 21.326 -19.677 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.311 23.009 -19.346 1.00 0.00 H new ATOM 480 N CYS A 34 8.466 20.076 -18.661 1.00 0.00 N ATOM 481 CA CYS A 34 8.937 19.455 -17.429 1.00 0.00 C ATOM 482 C CYS A 34 10.415 19.756 -17.199 1.00 0.00 C ATOM 483 O CYS A 34 10.797 20.281 -16.154 1.00 0.00 O ATOM 484 CB CYS A 34 8.715 17.942 -17.478 1.00 0.00 C ATOM 485 SG CYS A 34 8.633 17.149 -15.840 1.00 0.00 S ATOM 0 H CYS A 34 8.124 19.417 -19.361 1.00 0.00 H new ATOM 0 HA CYS A 34 8.366 19.872 -16.600 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.788 17.739 -18.015 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.522 17.485 -18.051 1.00 0.00 H new ATOM 490 N GLY A 35 11.243 19.419 -18.183 1.00 0.00 N ATOM 491 CA GLY A 35 12.669 19.660 -18.069 1.00 0.00 C ATOM 492 C GLY A 35 13.477 18.377 -18.075 1.00 0.00 C ATOM 493 O GLY A 35 14.647 18.375 -18.452 1.00 0.00 O ATOM 0 H GLY A 35 10.951 18.983 -19.058 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.994 20.294 -18.894 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.869 20.207 -17.148 1.00 0.00 H new ATOM 497 N ASN A 36 12.850 17.284 -17.654 1.00 0.00 N ATOM 498 CA ASN A 36 13.519 15.988 -17.610 1.00 0.00 C ATOM 499 C ASN A 36 12.859 15.003 -18.569 1.00 0.00 C ATOM 500 O ASN A 36 13.500 14.076 -19.062 1.00 0.00 O ATOM 501 CB ASN A 36 13.494 15.427 -16.187 1.00 0.00 C ATOM 502 CG ASN A 36 12.085 15.162 -15.694 1.00 0.00 C ATOM 503 OD1 ASN A 36 11.372 14.319 -16.239 1.00 0.00 O ATOM 504 ND2 ASN A 36 11.675 15.884 -14.657 1.00 0.00 N ATOM 0 H ASN A 36 11.880 17.269 -17.338 1.00 0.00 H new ATOM 0 HA ASN A 36 14.554 16.130 -17.919 1.00 0.00 H new ATOM 0 HB2 ASN A 36 14.067 14.501 -16.155 1.00 0.00 H new ATOM 0 HB3 ASN A 36 13.985 16.130 -15.514 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.736 15.750 -14.282 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.299 16.572 -14.236 1.00 0.00 H new ATOM 511 N GLY A 37 11.572 15.211 -18.831 1.00 0.00 N ATOM 512 CA GLY A 37 10.846 14.333 -19.730 1.00 0.00 C ATOM 513 C GLY A 37 9.779 13.526 -19.018 1.00 0.00 C ATOM 514 O GLY A 37 9.666 12.318 -19.221 1.00 0.00 O ATOM 0 H GLY A 37 11.019 15.972 -18.437 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.382 14.927 -20.517 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.548 13.654 -20.215 1.00 0.00 H new ATOM 518 N ALA A 38 8.994 14.196 -18.180 1.00 0.00 N ATOM 519 CA ALA A 38 7.931 13.533 -17.435 1.00 0.00 C ATOM 520 C ALA A 38 6.559 14.036 -17.873 1.00 0.00 C ATOM 521 O ALA A 38 5.591 13.276 -17.905 1.00 0.00 O ATOM 522 CB ALA A 38 8.121 13.746 -15.941 1.00 0.00 C ATOM 0 H ALA A 38 9.074 15.197 -18.000 1.00 0.00 H new ATOM 0 HA ALA A 38 7.983 12.465 -17.647 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.320 13.245 -15.397 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.082 13.333 -15.634 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.098 14.813 -15.720 1.00 0.00 H new ATOM 528 N ASP A 39 6.484 15.319 -18.207 1.00 0.00 N ATOM 529 CA ASP A 39 5.230 15.923 -18.643 1.00 0.00 C ATOM 530 C ASP A 39 5.006 15.693 -20.135 1.00 0.00 C ATOM 531 O ASP A 39 3.881 15.789 -20.625 1.00 0.00 O ATOM 532 CB ASP A 39 5.228 17.422 -18.340 1.00 0.00 C ATOM 533 CG ASP A 39 5.727 18.250 -19.508 1.00 0.00 C ATOM 534 OD1 ASP A 39 6.802 17.920 -20.053 1.00 0.00 O ATOM 535 OD2 ASP A 39 5.043 19.226 -19.878 1.00 0.00 O ATOM 0 H ASP A 39 7.276 15.961 -18.184 1.00 0.00 H new ATOM 0 HA ASP A 39 4.417 15.448 -18.094 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.217 17.736 -18.082 1.00 0.00 H new ATOM 0 HB3 ASP A 39 5.854 17.614 -17.469 1.00 0.00 H new ATOM 540 N GLU A 40 6.084 15.390 -20.850 1.00 0.00 N ATOM 541 CA GLU A 40 6.005 15.149 -22.286 1.00 0.00 C ATOM 542 C GLU A 40 5.301 13.826 -22.577 1.00 0.00 C ATOM 543 O GLU A 40 4.721 13.643 -23.647 1.00 0.00 O ATOM 544 CB GLU A 40 7.405 15.141 -22.903 1.00 0.00 C ATOM 545 CG GLU A 40 8.046 16.516 -22.976 1.00 0.00 C ATOM 546 CD GLU A 40 7.839 17.186 -24.320 1.00 0.00 C ATOM 547 OE1 GLU A 40 6.694 17.177 -24.819 1.00 0.00 O ATOM 548 OE2 GLU A 40 8.823 17.720 -24.874 1.00 0.00 O ATOM 0 H GLU A 40 7.022 15.305 -20.459 1.00 0.00 H new ATOM 0 HA GLU A 40 5.424 15.956 -22.733 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.046 14.481 -22.319 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.348 14.722 -23.908 1.00 0.00 H new ATOM 0 HG2 GLU A 40 7.631 17.148 -22.191 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.114 16.425 -22.780 1.00 0.00 H new ATOM 555 N GLU A 41 5.358 12.908 -21.617 1.00 0.00 N ATOM 556 CA GLU A 41 4.728 11.603 -21.772 1.00 0.00 C ATOM 557 C GLU A 41 3.208 11.734 -21.818 1.00 0.00 C ATOM 558 O GLU A 41 2.668 12.837 -21.750 1.00 0.00 O ATOM 559 CB GLU A 41 5.136 10.676 -20.624 1.00 0.00 C ATOM 560 CG GLU A 41 6.640 10.533 -20.463 1.00 0.00 C ATOM 561 CD GLU A 41 7.253 9.611 -21.500 1.00 0.00 C ATOM 562 OE1 GLU A 41 6.907 9.748 -22.692 1.00 0.00 O ATOM 563 OE2 GLU A 41 8.077 8.754 -21.119 1.00 0.00 O ATOM 0 H GLU A 41 5.834 13.044 -20.725 1.00 0.00 H new ATOM 0 HA GLU A 41 5.067 11.174 -22.715 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.714 11.056 -19.694 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.702 9.691 -20.792 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.105 11.516 -20.537 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.860 10.150 -19.466 1.00 0.00 H new ATOM 570 N ASN A 42 2.525 10.600 -21.935 1.00 0.00 N ATOM 571 CA ASN A 42 1.068 10.588 -21.992 1.00 0.00 C ATOM 572 C ASN A 42 0.566 11.319 -23.233 1.00 0.00 C ATOM 573 O ASN A 42 -0.586 11.750 -23.289 1.00 0.00 O ATOM 574 CB ASN A 42 0.483 11.233 -20.734 1.00 0.00 C ATOM 575 CG ASN A 42 -0.725 10.482 -20.208 1.00 0.00 C ATOM 576 OD1 ASN A 42 -1.850 10.979 -20.259 1.00 0.00 O ATOM 577 ND2 ASN A 42 -0.497 9.277 -19.698 1.00 0.00 N ATOM 0 H ASN A 42 2.957 9.678 -21.992 1.00 0.00 H new ATOM 0 HA ASN A 42 0.740 9.550 -22.046 1.00 0.00 H new ATOM 0 HB2 ASN A 42 1.249 11.272 -19.959 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.200 12.262 -20.955 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.271 8.725 -19.329 1.00 0.00 H new ATOM 0 HD22 ASN A 42 0.452 8.904 -19.676 1.00 0.00 H new ATOM 584 N CYS A 43 1.438 11.454 -24.227 1.00 0.00 N ATOM 585 CA CYS A 43 1.084 12.132 -25.468 1.00 0.00 C ATOM 586 C CYS A 43 1.943 11.631 -26.625 1.00 0.00 C ATOM 587 O CYS A 43 2.147 12.337 -27.612 1.00 0.00 O ATOM 588 CB CYS A 43 1.252 13.645 -25.312 1.00 0.00 C ATOM 589 SG CYS A 43 -0.283 14.593 -25.562 1.00 0.00 S ATOM 0 H CYS A 43 2.395 11.103 -24.197 1.00 0.00 H new ATOM 0 HA CYS A 43 0.040 11.909 -25.690 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.638 13.856 -24.315 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.001 13.992 -26.024 1.00 0.00 H new ATOM 594 N GLY A 44 2.442 10.405 -26.497 1.00 0.00 N ATOM 595 CA GLY A 44 3.272 9.829 -27.539 1.00 0.00 C ATOM 596 C GLY A 44 2.467 9.032 -28.547 1.00 0.00 C ATOM 597 O GLY A 44 1.661 8.196 -28.143 1.00 0.00 O ATOM 0 H GLY A 44 2.286 9.801 -25.690 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.808 10.626 -28.055 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.023 9.182 -27.085 1.00 0.00 H new