USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 23 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-2.6) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 12 CYS SG : rot -164:sc= -1.79 USER MOD Set 2.2: A 15 CYS SG : rot 180:sc= -0.872 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -1.25 K(o=-11,f=-17!) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -6.75! C(o=-11!,f=-18!) USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00266 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.546 K(o=-0.55,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -156:sc= 0.0262 (180deg=-0.00185) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.089 X(o=-0.089,f=-0.089) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.082 -5.857 -1.138 1.00 0.00 N ATOM 108 CA PHE A 10 -7.008 -5.112 -1.785 1.00 0.00 C ATOM 109 C PHE A 10 -5.644 -5.579 -1.285 1.00 0.00 C ATOM 110 O PHE A 10 -5.328 -5.457 -0.101 1.00 0.00 O ATOM 111 CB PHE A 10 -7.172 -3.612 -1.527 1.00 0.00 C ATOM 112 CG PHE A 10 -8.129 -2.943 -2.472 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.495 -2.985 -2.240 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.664 -2.272 -3.591 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.378 -2.371 -3.108 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.542 -1.655 -4.462 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.901 -1.704 -4.219 1.00 0.00 C ATOM 0 HA PHE A 10 -7.065 -5.298 -2.857 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.519 -3.463 -0.505 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.198 -3.129 -1.606 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.873 -3.503 -1.371 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.602 -2.230 -3.785 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.440 -2.413 -2.917 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.166 -1.135 -5.331 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.589 -1.221 -4.897 1.00 0.00 H new ATOM 127 N THR A 11 -4.839 -6.116 -2.196 1.00 0.00 N ATOM 128 CA THR A 11 -3.510 -6.603 -1.850 1.00 0.00 C ATOM 129 C THR A 11 -2.474 -5.489 -1.941 1.00 0.00 C ATOM 130 O THR A 11 -2.568 -4.608 -2.796 1.00 0.00 O ATOM 131 CB THR A 11 -3.080 -7.764 -2.766 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.171 -8.673 -2.950 1.00 0.00 O ATOM 133 CG2 THR A 11 -1.889 -8.506 -2.178 1.00 0.00 C ATOM 0 H THR A 11 -5.085 -6.225 -3.180 1.00 0.00 H new ATOM 0 HA THR A 11 -3.564 -6.962 -0.822 1.00 0.00 H new ATOM 0 HB THR A 11 -2.788 -7.347 -3.730 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.890 -9.407 -3.535 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.604 -9.321 -2.843 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.051 -7.818 -2.067 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.158 -8.911 -1.202 1.00 0.00 H new ATOM 141 N CYS A 12 -1.485 -5.532 -1.055 1.00 0.00 N ATOM 142 CA CYS A 12 -0.430 -4.526 -1.035 1.00 0.00 C ATOM 143 C CYS A 12 0.810 -5.023 -1.772 1.00 0.00 C ATOM 144 O CYS A 12 1.361 -6.073 -1.442 1.00 0.00 O ATOM 145 CB CYS A 12 -0.068 -4.165 0.407 1.00 0.00 C ATOM 146 SG CYS A 12 1.042 -2.729 0.557 1.00 0.00 S ATOM 0 H CYS A 12 -1.392 -6.254 -0.340 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.802 -3.636 -1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.985 -3.962 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.404 -5.027 0.878 1.00 0.00 H new ATOM 0 HG CYS A 12 1.564 -2.706 1.747 1.00 0.00 H new ATOM 151 N GLU A 13 1.242 -4.261 -2.772 1.00 0.00 N ATOM 152 CA GLU A 13 2.416 -4.625 -3.557 1.00 0.00 C ATOM 153 C GLU A 13 3.696 -4.152 -2.872 1.00 0.00 C ATOM 154 O GLU A 13 4.698 -3.871 -3.530 1.00 0.00 O ATOM 155 CB GLU A 13 2.325 -4.024 -4.961 1.00 0.00 C ATOM 156 CG GLU A 13 2.226 -2.508 -4.969 1.00 0.00 C ATOM 157 CD GLU A 13 1.509 -1.977 -6.195 1.00 0.00 C ATOM 158 OE1 GLU A 13 0.354 -2.388 -6.432 1.00 0.00 O ATOM 159 OE2 GLU A 13 2.103 -1.150 -6.918 1.00 0.00 O ATOM 0 H GLU A 13 0.797 -3.389 -3.057 1.00 0.00 H new ATOM 0 HA GLU A 13 2.446 -5.712 -3.636 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.202 -4.325 -5.534 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.455 -4.439 -5.469 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.700 -2.177 -4.073 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.228 -2.082 -4.926 1.00 0.00 H new ATOM 166 N TYR A 14 3.653 -4.067 -1.547 1.00 0.00 N ATOM 167 CA TYR A 14 4.807 -3.626 -0.772 1.00 0.00 C ATOM 168 C TYR A 14 5.181 -4.660 0.286 1.00 0.00 C ATOM 169 O TYR A 14 6.359 -4.926 0.523 1.00 0.00 O ATOM 170 CB TYR A 14 4.517 -2.280 -0.106 1.00 0.00 C ATOM 171 CG TYR A 14 4.290 -1.155 -1.090 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.125 -1.088 -1.844 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.241 -0.156 -1.264 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.914 -0.062 -2.744 1.00 0.00 C ATOM 175 CE2 TYR A 14 5.038 0.875 -2.160 1.00 0.00 C ATOM 176 CZ TYR A 14 3.873 0.917 -2.899 1.00 0.00 C ATOM 177 OH TYR A 14 3.667 1.942 -3.793 1.00 0.00 O ATOM 0 H TYR A 14 2.832 -4.298 -0.987 1.00 0.00 H new ATOM 0 HA TYR A 14 5.649 -3.512 -1.455 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.636 -2.380 0.528 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.351 -2.019 0.545 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.371 -1.852 -1.724 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.154 -0.187 -0.688 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.003 -0.026 -3.323 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.786 1.644 -2.282 1.00 0.00 H new ATOM 0 HH TYR A 14 4.438 2.547 -3.780 1.00 0.00 H new ATOM 187 N CYS A 15 4.167 -5.241 0.919 1.00 0.00 N ATOM 188 CA CYS A 15 4.385 -6.246 1.953 1.00 0.00 C ATOM 189 C CYS A 15 3.486 -7.459 1.730 1.00 0.00 C ATOM 190 O CYS A 15 3.405 -8.347 2.577 1.00 0.00 O ATOM 191 CB CYS A 15 4.124 -5.650 3.337 1.00 0.00 C ATOM 192 SG CYS A 15 2.466 -4.919 3.530 1.00 0.00 S ATOM 0 H CYS A 15 3.186 -5.033 0.734 1.00 0.00 H new ATOM 0 HA CYS A 15 5.424 -6.571 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.255 -6.430 4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.873 -4.884 3.538 1.00 0.00 H new ATOM 0 HG CYS A 15 2.339 -4.442 4.733 1.00 0.00 H new ATOM 197 N ASN A 16 2.813 -7.487 0.585 1.00 0.00 N ATOM 198 CA ASN A 16 1.919 -8.590 0.251 1.00 0.00 C ATOM 199 C ASN A 16 0.787 -8.700 1.268 1.00 0.00 C ATOM 200 O ASN A 16 0.277 -9.789 1.531 1.00 0.00 O ATOM 201 CB ASN A 16 2.698 -9.906 0.194 1.00 0.00 C ATOM 202 CG ASN A 16 3.555 -10.017 -1.052 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.348 -10.900 -1.885 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.523 -9.118 -1.186 1.00 0.00 N ATOM 0 H ASN A 16 2.869 -6.759 -0.127 1.00 0.00 H new ATOM 0 HA ASN A 16 1.485 -8.389 -0.729 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.332 -9.988 1.077 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.998 -10.741 0.226 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.131 -9.142 -2.004 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.658 -8.404 -0.471 1.00 0.00 H new ATOM 211 N LYS A 17 0.398 -7.564 1.837 1.00 0.00 N ATOM 212 CA LYS A 17 -0.675 -7.530 2.824 1.00 0.00 C ATOM 213 C LYS A 17 -2.002 -7.154 2.173 1.00 0.00 C ATOM 214 O LYS A 17 -2.075 -6.202 1.395 1.00 0.00 O ATOM 215 CB LYS A 17 -0.341 -6.535 3.937 1.00 0.00 C ATOM 216 CG LYS A 17 -1.468 -6.336 4.935 1.00 0.00 C ATOM 217 CD LYS A 17 -1.061 -5.397 6.057 1.00 0.00 C ATOM 218 CE LYS A 17 -1.836 -5.685 7.334 1.00 0.00 C ATOM 219 NZ LYS A 17 -3.289 -5.402 7.178 1.00 0.00 N ATOM 0 H LYS A 17 0.810 -6.654 1.631 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.771 -8.527 3.253 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.546 -6.881 4.468 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.090 -5.573 3.489 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.342 -5.934 4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.759 -7.300 5.353 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.007 -5.498 6.248 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.234 -4.365 5.750 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.698 -6.729 7.615 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.434 -5.080 8.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.708 -5.212 8.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.417 -4.571 6.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.759 -6.225 6.749 1.00 0.00 H new ATOM 233 N VAL A 18 -3.049 -7.906 2.496 1.00 0.00 N ATOM 234 CA VAL A 18 -4.374 -7.649 1.944 1.00 0.00 C ATOM 235 C VAL A 18 -5.232 -6.855 2.922 1.00 0.00 C ATOM 236 O VAL A 18 -4.996 -6.876 4.130 1.00 0.00 O ATOM 237 CB VAL A 18 -5.099 -8.962 1.590 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.717 -9.422 0.191 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.784 -10.037 2.619 1.00 0.00 C ATOM 0 H VAL A 18 -3.006 -8.698 3.137 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.231 -7.065 1.035 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.174 -8.780 1.605 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.238 -10.350 -0.042 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.998 -8.657 -0.533 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.641 -9.589 0.144 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.304 -10.958 2.354 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.710 -10.219 2.637 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.113 -9.705 3.604 1.00 0.00 H new ATOM 249 N PHE A 19 -6.230 -6.156 2.392 1.00 0.00 N ATOM 250 CA PHE A 19 -7.125 -5.354 3.219 1.00 0.00 C ATOM 251 C PHE A 19 -8.580 -5.565 2.809 1.00 0.00 C ATOM 252 O PHE A 19 -8.869 -6.278 1.848 1.00 0.00 O ATOM 253 CB PHE A 19 -6.763 -3.871 3.109 1.00 0.00 C ATOM 254 CG PHE A 19 -5.358 -3.564 3.542 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.277 -4.116 2.873 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.117 -2.723 4.617 1.00 0.00 C ATOM 257 CE1 PHE A 19 -2.983 -3.836 3.269 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.826 -2.439 5.017 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.757 -2.995 4.342 1.00 0.00 C ATOM 0 H PHE A 19 -6.440 -6.128 1.394 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.007 -5.675 4.254 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.895 -3.548 2.076 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.457 -3.290 3.716 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.448 -4.772 2.033 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.949 -2.284 5.148 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.149 -4.274 2.740 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.652 -1.783 5.857 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.747 -2.773 4.652 1.00 0.00 H new ATOM 269 N LYS A 20 -9.492 -4.941 3.546 1.00 0.00 N ATOM 270 CA LYS A 20 -10.917 -5.059 3.261 1.00 0.00 C ATOM 271 C LYS A 20 -11.400 -3.889 2.409 1.00 0.00 C ATOM 272 O LYS A 20 -12.135 -4.076 1.439 1.00 0.00 O ATOM 273 CB LYS A 20 -11.716 -5.117 4.565 1.00 0.00 C ATOM 274 CG LYS A 20 -11.298 -6.252 5.484 1.00 0.00 C ATOM 275 CD LYS A 20 -12.460 -6.738 6.334 1.00 0.00 C ATOM 276 CE LYS A 20 -12.022 -7.821 7.309 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.171 -8.649 7.769 1.00 0.00 N ATOM 0 H LYS A 20 -9.270 -4.348 4.346 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.075 -5.982 2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.601 -4.171 5.094 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.775 -5.223 4.328 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.910 -7.079 4.889 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.487 -5.917 6.131 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.884 -5.899 6.886 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.248 -7.125 5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.281 -8.462 6.832 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.538 -7.360 8.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.832 -9.375 8.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.867 -8.042 8.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.617 -9.109 6.950 1.00 0.00 H new ATOM 291 N PHE A 21 -10.981 -2.683 2.776 1.00 0.00 N ATOM 292 CA PHE A 21 -11.370 -1.483 2.045 1.00 0.00 C ATOM 293 C PHE A 21 -10.173 -0.875 1.320 1.00 0.00 C ATOM 294 O PHE A 21 -9.026 -1.056 1.731 1.00 0.00 O ATOM 295 CB PHE A 21 -11.980 -0.453 2.999 1.00 0.00 C ATOM 296 CG PHE A 21 -13.100 -1.001 3.836 1.00 0.00 C ATOM 297 CD1 PHE A 21 -12.837 -1.641 5.036 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.416 -0.877 3.422 1.00 0.00 C ATOM 299 CE1 PHE A 21 -13.865 -2.147 5.809 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.449 -1.380 4.191 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.173 -2.016 5.385 1.00 0.00 C ATOM 0 H PHE A 21 -10.372 -2.511 3.576 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.116 -1.767 1.303 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.199 -0.071 3.656 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.350 0.393 2.419 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -11.816 -1.746 5.372 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.638 -0.382 2.488 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -13.646 -2.644 6.743 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.471 -1.276 3.858 1.00 0.00 H new ATOM 0 HZ PHE A 21 -15.979 -2.410 5.987 1.00 0.00 H new ATOM 311 N LYS A 22 -10.447 -0.153 0.239 1.00 0.00 N ATOM 312 CA LYS A 22 -9.395 0.484 -0.544 1.00 0.00 C ATOM 313 C LYS A 22 -8.617 1.486 0.303 1.00 0.00 C ATOM 314 O LYS A 22 -7.414 1.334 0.515 1.00 0.00 O ATOM 315 CB LYS A 22 -9.993 1.186 -1.765 1.00 0.00 C ATOM 316 CG LYS A 22 -8.991 2.031 -2.532 1.00 0.00 C ATOM 317 CD LYS A 22 -9.579 2.550 -3.833 1.00 0.00 C ATOM 318 CE LYS A 22 -9.391 1.554 -4.967 1.00 0.00 C ATOM 319 NZ LYS A 22 -9.697 2.159 -6.293 1.00 0.00 N ATOM 0 H LYS A 22 -11.390 0.006 -0.115 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.707 -0.291 -0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.412 0.436 -2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.818 1.820 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.674 2.871 -1.914 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.101 1.438 -2.745 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.641 2.753 -3.698 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.105 3.496 -4.096 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.364 1.189 -4.963 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.037 0.691 -4.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.557 1.448 -7.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.684 2.485 -6.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.064 2.967 -6.461 1.00 0.00 H new ATOM 333 N HIS A 23 -9.312 2.512 0.785 1.00 0.00 N ATOM 334 CA HIS A 23 -8.687 3.539 1.610 1.00 0.00 C ATOM 335 C HIS A 23 -7.781 2.911 2.665 1.00 0.00 C ATOM 336 O HIS A 23 -6.658 3.365 2.883 1.00 0.00 O ATOM 337 CB HIS A 23 -9.754 4.400 2.286 1.00 0.00 C ATOM 338 CG HIS A 23 -10.646 3.632 3.212 1.00 0.00 C ATOM 339 ND1 HIS A 23 -10.409 3.523 4.566 1.00 0.00 N ATOM 340 CD2 HIS A 23 -11.780 2.934 2.973 1.00 0.00 C ATOM 341 CE1 HIS A 23 -11.359 2.790 5.119 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.204 2.420 4.174 1.00 0.00 N ATOM 0 H HIS A 23 -10.308 2.654 0.618 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.079 4.170 0.962 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.265 5.198 2.845 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.364 4.876 1.519 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.262 2.805 2.015 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -11.432 2.536 6.166 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -13.036 1.846 4.313 1.00 0.00 H new ATOM 350 N SER A 24 -8.277 1.864 3.317 1.00 0.00 N ATOM 351 CA SER A 24 -7.514 1.176 4.352 1.00 0.00 C ATOM 352 C SER A 24 -6.079 0.929 3.896 1.00 0.00 C ATOM 353 O SER A 24 -5.125 1.281 4.590 1.00 0.00 O ATOM 354 CB SER A 24 -8.183 -0.152 4.711 1.00 0.00 C ATOM 355 OG SER A 24 -9.119 0.016 5.762 1.00 0.00 O ATOM 0 H SER A 24 -9.204 1.474 3.147 1.00 0.00 H new ATOM 0 HA SER A 24 -7.491 1.814 5.236 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.686 -0.558 3.833 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.424 -0.876 5.008 1.00 0.00 H new ATOM 0 HG SER A 24 -9.534 -0.847 5.972 1.00 0.00 H new ATOM 361 N LEU A 25 -5.935 0.322 2.723 1.00 0.00 N ATOM 362 CA LEU A 25 -4.617 0.026 2.172 1.00 0.00 C ATOM 363 C LEU A 25 -3.902 1.307 1.752 1.00 0.00 C ATOM 364 O LEU A 25 -2.764 1.553 2.152 1.00 0.00 O ATOM 365 CB LEU A 25 -4.743 -0.916 0.974 1.00 0.00 C ATOM 366 CG LEU A 25 -3.516 -1.016 0.066 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.413 -1.811 0.746 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.889 -1.650 -1.267 1.00 0.00 C ATOM 0 H LEU A 25 -6.714 0.025 2.135 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.027 -0.460 2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.978 -1.914 1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.591 -0.593 0.371 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.145 -0.009 -0.125 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.548 -1.872 0.085 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.127 -1.316 1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.772 -2.816 0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.004 -1.713 -1.900 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.285 -2.651 -1.096 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.646 -1.040 -1.761 1.00 0.00 H new ATOM 380 N GLN A 26 -4.579 2.120 0.948 1.00 0.00 N ATOM 381 CA GLN A 26 -4.009 3.376 0.476 1.00 0.00 C ATOM 382 C GLN A 26 -3.318 4.121 1.613 1.00 0.00 C ATOM 383 O GLN A 26 -2.210 4.632 1.451 1.00 0.00 O ATOM 384 CB GLN A 26 -5.098 4.256 -0.139 1.00 0.00 C ATOM 385 CG GLN A 26 -5.801 3.615 -1.324 1.00 0.00 C ATOM 386 CD GLN A 26 -4.838 3.196 -2.417 1.00 0.00 C ATOM 387 OE1 GLN A 26 -4.741 2.016 -2.756 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.118 4.162 -2.975 1.00 0.00 N ATOM 0 H GLN A 26 -5.523 1.931 0.610 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.266 3.145 -0.287 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.837 4.493 0.626 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.654 5.199 -0.457 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.359 2.743 -0.982 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.527 4.317 -1.734 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.230 5.127 -2.663 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.453 3.939 -3.715 1.00 0.00 H new ATOM 397 N ALA A 27 -3.981 4.180 2.764 1.00 0.00 N ATOM 398 CA ALA A 27 -3.430 4.861 3.929 1.00 0.00 C ATOM 399 C ALA A 27 -2.222 4.113 4.483 1.00 0.00 C ATOM 400 O ALA A 27 -1.289 4.721 5.007 1.00 0.00 O ATOM 401 CB ALA A 27 -4.496 5.015 5.004 1.00 0.00 C ATOM 0 H ALA A 27 -4.900 3.764 2.914 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.099 5.851 3.616 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.070 5.525 5.868 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.328 5.600 4.611 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.855 4.031 5.304 1.00 0.00 H new ATOM 407 N HIS A 28 -2.247 2.789 4.364 1.00 0.00 N ATOM 408 CA HIS A 28 -1.153 1.957 4.854 1.00 0.00 C ATOM 409 C HIS A 28 0.119 2.203 4.048 1.00 0.00 C ATOM 410 O HIS A 28 1.213 2.289 4.607 1.00 0.00 O ATOM 411 CB HIS A 28 -1.538 0.479 4.783 1.00 0.00 C ATOM 412 CG HIS A 28 -0.361 -0.442 4.675 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.410 -0.808 5.757 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.173 -1.073 3.603 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.369 -1.623 5.357 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.248 -1.800 4.053 1.00 0.00 N ATOM 0 H HIS A 28 -3.012 2.270 3.933 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.961 2.225 5.893 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.112 0.219 5.672 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.191 0.323 3.924 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.263 -0.498 6.717 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.180 -1.016 2.584 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.124 -2.069 5.988 1.00 0.00 H new ATOM 424 N LEU A 29 -0.032 2.315 2.733 1.00 0.00 N ATOM 425 CA LEU A 29 1.105 2.550 1.850 1.00 0.00 C ATOM 426 C LEU A 29 1.944 3.725 2.344 1.00 0.00 C ATOM 427 O LEU A 29 3.112 3.863 1.980 1.00 0.00 O ATOM 428 CB LEU A 29 0.622 2.818 0.424 1.00 0.00 C ATOM 429 CG LEU A 29 -0.474 1.888 -0.099 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.839 2.245 -1.531 1.00 0.00 C ATOM 431 CD2 LEU A 29 -0.029 0.435 -0.007 1.00 0.00 C ATOM 0 H LEU A 29 -0.930 2.247 2.255 1.00 0.00 H new ATOM 0 HA LEU A 29 1.727 1.655 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.256 3.843 0.372 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.478 2.751 -0.247 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.360 2.017 0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.620 1.573 -1.886 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.200 3.273 -1.569 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.041 2.146 -2.166 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.821 -0.213 -0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.871 0.292 -0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.182 0.184 1.033 1.00 0.00 H new ATOM 443 N ARG A 30 1.340 4.568 3.175 1.00 0.00 N ATOM 444 CA ARG A 30 2.032 5.731 3.719 1.00 0.00 C ATOM 445 C ARG A 30 3.341 5.321 4.388 1.00 0.00 C ATOM 446 O ARG A 30 4.390 5.913 4.134 1.00 0.00 O ATOM 447 CB ARG A 30 1.138 6.457 4.726 1.00 0.00 C ATOM 448 CG ARG A 30 0.008 7.243 4.082 1.00 0.00 C ATOM 449 CD ARG A 30 -0.541 8.303 5.023 1.00 0.00 C ATOM 450 NE ARG A 30 0.270 9.518 5.012 1.00 0.00 N ATOM 451 CZ ARG A 30 0.260 10.400 4.019 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.516 10.203 2.961 1.00 0.00 N ATOM 453 NH2 ARG A 30 1.026 11.481 4.082 1.00 0.00 N ATOM 0 H ARG A 30 0.374 4.468 3.486 1.00 0.00 H new ATOM 0 HA ARG A 30 2.261 6.405 2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.714 5.727 5.415 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.750 7.137 5.319 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.368 7.717 3.169 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.792 6.561 3.794 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.564 8.547 4.736 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.581 7.903 6.036 1.00 0.00 H new ATOM 0 HE ARG A 30 0.878 9.699 5.811 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.106 9.373 2.909 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.522 10.882 2.200 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.624 11.636 4.894 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.017 12.157 3.319 1.00 0.00 H new ATOM 467 N ILE A 31 3.270 4.306 5.242 1.00 0.00 N ATOM 468 CA ILE A 31 4.449 3.817 5.947 1.00 0.00 C ATOM 469 C ILE A 31 5.432 3.161 4.983 1.00 0.00 C ATOM 470 O ILE A 31 6.605 2.972 5.308 1.00 0.00 O ATOM 471 CB ILE A 31 4.070 2.806 7.044 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.515 1.524 6.418 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.057 3.416 8.001 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.783 0.284 7.242 1.00 0.00 C ATOM 0 H ILE A 31 2.409 3.806 5.463 1.00 0.00 H new ATOM 0 HA ILE A 31 4.922 4.683 6.411 1.00 0.00 H new ATOM 0 HB ILE A 31 4.967 2.553 7.609 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.439 1.633 6.280 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.952 1.394 5.428 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.799 2.688 8.771 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.486 4.302 8.469 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.159 3.695 7.450 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.362 -0.586 6.738 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.858 0.150 7.359 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.322 0.393 8.224 1.00 0.00 H new ATOM 486 N HIS A 32 4.946 2.816 3.795 1.00 0.00 N ATOM 487 CA HIS A 32 5.783 2.182 2.782 1.00 0.00 C ATOM 488 C HIS A 32 6.595 3.224 2.019 1.00 0.00 C ATOM 489 O HIS A 32 7.804 3.074 1.838 1.00 0.00 O ATOM 490 CB HIS A 32 4.921 1.378 1.808 1.00 0.00 C ATOM 491 CG HIS A 32 4.713 -0.045 2.227 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.749 -0.884 2.582 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.581 -0.777 2.347 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.262 -2.070 2.902 1.00 0.00 C ATOM 495 NE2 HIS A 32 3.948 -2.031 2.767 1.00 0.00 N ATOM 0 H HIS A 32 3.978 2.964 3.510 1.00 0.00 H new ATOM 0 HA HIS A 32 6.474 1.507 3.287 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.951 1.864 1.708 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.389 1.394 0.824 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.575 -0.437 2.149 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.840 -2.926 3.220 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.310 -2.807 2.946 1.00 0.00 H new