USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 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= -2.81! C(o=-2.8!,f=-4!) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 12 CYS SG : rot 178:sc= -0.502 USER MOD Set 2.2: A 15 CYS SG : rot -117:sc= -0.86 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -0.713 K(o=-7.3,f=-14!) USER MOD Set 2.4: A 32 HIS : no HE2:sc= -5.25! C(o=-7.3!,f=-11!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.835 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.96! K(o=-2!,f=-0.076) USER MOD Single : A 17 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0556) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0374) USER MOD Single : A 26 GLN : amide:sc= -0.046 K(o=-0.046,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -7.964 -5.727 -1.382 1.00 0.00 N ATOM 108 CA PHE A 10 -6.824 -4.949 -1.851 1.00 0.00 C ATOM 109 C PHE A 10 -5.519 -5.497 -1.281 1.00 0.00 C ATOM 110 O PHE A 10 -5.261 -5.398 -0.081 1.00 0.00 O ATOM 111 CB PHE A 10 -6.986 -3.479 -1.459 1.00 0.00 C ATOM 112 CG PHE A 10 -7.869 -2.702 -2.395 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.247 -2.735 -2.255 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.320 -1.940 -3.413 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.061 -2.022 -3.115 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.129 -1.225 -4.276 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.501 -1.265 -4.126 1.00 0.00 C ATOM 0 HA PHE A 10 -6.787 -5.027 -2.938 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.400 -3.423 -0.452 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.003 -3.010 -1.426 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.690 -3.324 -1.466 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.247 -1.904 -3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.134 -2.057 -2.997 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.689 -0.636 -5.067 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.135 -0.706 -4.798 1.00 0.00 H new ATOM 127 N THR A 11 -4.699 -6.079 -2.151 1.00 0.00 N ATOM 128 CA THR A 11 -3.422 -6.646 -1.735 1.00 0.00 C ATOM 129 C THR A 11 -2.290 -5.639 -1.911 1.00 0.00 C ATOM 130 O THR A 11 -2.286 -4.853 -2.859 1.00 0.00 O ATOM 131 CB THR A 11 -3.088 -7.921 -2.532 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.253 -8.745 -2.649 1.00 0.00 O ATOM 133 CG2 THR A 11 -1.972 -8.704 -1.856 1.00 0.00 C ATOM 0 H THR A 11 -4.896 -6.170 -3.148 1.00 0.00 H new ATOM 0 HA THR A 11 -3.517 -6.900 -0.679 1.00 0.00 H new ATOM 0 HB THR A 11 -2.752 -7.625 -3.526 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.033 -9.553 -3.158 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.753 -9.600 -2.436 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.078 -8.084 -1.795 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.285 -8.990 -0.852 1.00 0.00 H new ATOM 141 N CYS A 12 -1.331 -5.668 -0.992 1.00 0.00 N ATOM 142 CA CYS A 12 -0.193 -4.759 -1.045 1.00 0.00 C ATOM 143 C CYS A 12 1.019 -5.440 -1.673 1.00 0.00 C ATOM 144 O CYS A 12 1.495 -6.461 -1.178 1.00 0.00 O ATOM 145 CB CYS A 12 0.157 -4.264 0.360 1.00 0.00 C ATOM 146 SG CYS A 12 1.259 -2.813 0.384 1.00 0.00 S ATOM 0 H CYS A 12 -1.320 -6.312 -0.201 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.470 -3.906 -1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.765 -4.016 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.631 -5.076 0.912 1.00 0.00 H new ATOM 0 HG CYS A 12 1.466 -2.445 1.614 1.00 0.00 H new ATOM 151 N GLU A 13 1.513 -4.867 -2.766 1.00 0.00 N ATOM 152 CA GLU A 13 2.669 -5.420 -3.462 1.00 0.00 C ATOM 153 C GLU A 13 3.966 -5.024 -2.762 1.00 0.00 C ATOM 154 O GLU A 13 5.056 -5.188 -3.311 1.00 0.00 O ATOM 155 CB GLU A 13 2.694 -4.943 -4.915 1.00 0.00 C ATOM 156 CG GLU A 13 2.954 -3.453 -5.062 1.00 0.00 C ATOM 157 CD GLU A 13 2.572 -2.926 -6.432 1.00 0.00 C ATOM 158 OE1 GLU A 13 3.269 -3.264 -7.412 1.00 0.00 O ATOM 159 OE2 GLU A 13 1.578 -2.176 -6.524 1.00 0.00 O ATOM 0 H GLU A 13 1.131 -4.021 -3.188 1.00 0.00 H new ATOM 0 HA GLU A 13 2.585 -6.507 -3.446 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.464 -5.493 -5.456 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.741 -5.185 -5.385 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.392 -2.913 -4.300 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.010 -3.253 -4.881 1.00 0.00 H new ATOM 166 N TYR A 14 3.840 -4.500 -1.548 1.00 0.00 N ATOM 167 CA TYR A 14 5.001 -4.077 -0.774 1.00 0.00 C ATOM 168 C TYR A 14 5.266 -5.039 0.380 1.00 0.00 C ATOM 169 O TYR A 14 6.409 -5.418 0.638 1.00 0.00 O ATOM 170 CB TYR A 14 4.791 -2.661 -0.234 1.00 0.00 C ATOM 171 CG TYR A 14 4.371 -1.666 -1.292 1.00 0.00 C ATOM 172 CD1 TYR A 14 4.857 -1.757 -2.591 1.00 0.00 C ATOM 173 CD2 TYR A 14 3.490 -0.634 -0.993 1.00 0.00 C ATOM 174 CE1 TYR A 14 4.476 -0.850 -3.561 1.00 0.00 C ATOM 175 CE2 TYR A 14 3.103 0.277 -1.957 1.00 0.00 C ATOM 176 CZ TYR A 14 3.599 0.165 -3.239 1.00 0.00 C ATOM 177 OH TYR A 14 3.217 1.071 -4.201 1.00 0.00 O ATOM 0 H TYR A 14 2.946 -4.358 -1.079 1.00 0.00 H new ATOM 0 HA TYR A 14 5.868 -4.083 -1.434 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.033 -2.688 0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.716 -2.317 0.230 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.544 -2.550 -2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.101 -0.542 0.010 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.863 -0.935 -4.566 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.416 1.072 -1.708 1.00 0.00 H new ATOM 0 HH TYR A 14 2.595 1.720 -3.810 1.00 0.00 H new ATOM 187 N CYS A 15 4.201 -5.432 1.071 1.00 0.00 N ATOM 188 CA CYS A 15 4.316 -6.350 2.198 1.00 0.00 C ATOM 189 C CYS A 15 3.399 -7.556 2.013 1.00 0.00 C ATOM 190 O CYS A 15 3.260 -8.386 2.909 1.00 0.00 O ATOM 191 CB CYS A 15 3.974 -5.632 3.505 1.00 0.00 C ATOM 192 SG CYS A 15 2.287 -4.946 3.558 1.00 0.00 S ATOM 0 H CYS A 15 3.248 -5.129 0.870 1.00 0.00 H new ATOM 0 HA CYS A 15 5.347 -6.702 2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.097 -6.330 4.333 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.688 -4.824 3.661 1.00 0.00 H new ATOM 0 HG CYS A 15 2.348 -3.651 3.660 1.00 0.00 H new ATOM 197 N ASN A 16 2.775 -7.644 0.842 1.00 0.00 N ATOM 198 CA ASN A 16 1.871 -8.747 0.539 1.00 0.00 C ATOM 199 C ASN A 16 0.739 -8.819 1.559 1.00 0.00 C ATOM 200 O ASN A 16 0.324 -9.904 1.968 1.00 0.00 O ATOM 201 CB ASN A 16 2.638 -10.071 0.517 1.00 0.00 C ATOM 202 CG ASN A 16 3.891 -9.999 -0.334 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.904 -10.450 -1.480 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.953 -9.430 0.224 1.00 0.00 N ATOM 0 H ASN A 16 2.879 -6.965 0.088 1.00 0.00 H new ATOM 0 HA ASN A 16 1.438 -8.569 -0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.909 -10.348 1.536 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.988 -10.858 0.136 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.825 -9.353 -0.300 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.897 -9.070 1.177 1.00 0.00 H new ATOM 211 N LYS A 17 0.243 -7.656 1.968 1.00 0.00 N ATOM 212 CA LYS A 17 -0.842 -7.585 2.939 1.00 0.00 C ATOM 213 C LYS A 17 -2.151 -7.189 2.264 1.00 0.00 C ATOM 214 O LYS A 17 -2.195 -6.239 1.481 1.00 0.00 O ATOM 215 CB LYS A 17 -0.501 -6.582 4.043 1.00 0.00 C ATOM 216 CG LYS A 17 -1.425 -6.663 5.246 1.00 0.00 C ATOM 217 CD LYS A 17 -1.095 -5.596 6.276 1.00 0.00 C ATOM 218 CE LYS A 17 -1.904 -5.784 7.551 1.00 0.00 C ATOM 219 NZ LYS A 17 -3.365 -5.627 7.309 1.00 0.00 N ATOM 0 H LYS A 17 0.576 -6.749 1.641 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.966 -8.574 3.381 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.525 -6.751 4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.542 -5.574 3.631 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.459 -6.548 4.920 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.343 -7.649 5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.031 -5.631 6.510 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.297 -4.610 5.858 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.708 -6.774 7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.579 -5.059 8.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.874 -5.678 8.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.546 -4.706 6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.697 -6.387 6.682 1.00 0.00 H new ATOM 233 N VAL A 18 -3.217 -7.921 2.573 1.00 0.00 N ATOM 234 CA VAL A 18 -4.528 -7.644 1.999 1.00 0.00 C ATOM 235 C VAL A 18 -5.393 -6.841 2.964 1.00 0.00 C ATOM 236 O VAL A 18 -5.133 -6.810 4.168 1.00 0.00 O ATOM 237 CB VAL A 18 -5.264 -8.945 1.627 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.735 -9.502 0.314 1.00 0.00 C ATOM 239 CG2 VAL A 18 -5.130 -9.970 2.743 1.00 0.00 C ATOM 0 H VAL A 18 -3.198 -8.711 3.218 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.360 -7.059 1.095 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.322 -8.719 1.497 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.267 -10.421 0.068 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.888 -8.771 -0.479 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.670 -9.714 0.411 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.656 -10.883 2.464 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.076 -10.194 2.907 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.562 -9.569 3.660 1.00 0.00 H new ATOM 249 N PHE A 19 -6.422 -6.193 2.429 1.00 0.00 N ATOM 250 CA PHE A 19 -7.326 -5.389 3.243 1.00 0.00 C ATOM 251 C PHE A 19 -8.773 -5.577 2.796 1.00 0.00 C ATOM 252 O PHE A 19 -9.047 -6.268 1.814 1.00 0.00 O ATOM 253 CB PHE A 19 -6.942 -3.911 3.161 1.00 0.00 C ATOM 254 CG PHE A 19 -5.530 -3.633 3.591 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.461 -4.159 2.884 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.272 -2.846 4.702 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.160 -3.905 3.278 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.974 -2.589 5.100 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.917 -3.119 4.387 1.00 0.00 C ATOM 0 H PHE A 19 -6.651 -6.209 1.435 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.238 -5.723 4.277 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.076 -3.566 2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.624 -3.332 3.784 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.646 -4.774 2.016 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.095 -2.429 5.263 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.335 -4.321 2.719 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.786 -1.974 5.968 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.902 -2.919 4.696 1.00 0.00 H new ATOM 269 N LYS A 20 -9.696 -4.956 3.523 1.00 0.00 N ATOM 270 CA LYS A 20 -11.115 -5.052 3.203 1.00 0.00 C ATOM 271 C LYS A 20 -11.536 -3.934 2.255 1.00 0.00 C ATOM 272 O LYS A 20 -12.259 -4.167 1.286 1.00 0.00 O ATOM 273 CB LYS A 20 -11.953 -4.993 4.482 1.00 0.00 C ATOM 274 CG LYS A 20 -11.633 -6.101 5.471 1.00 0.00 C ATOM 275 CD LYS A 20 -12.403 -7.372 5.151 1.00 0.00 C ATOM 276 CE LYS A 20 -11.810 -8.096 3.953 1.00 0.00 C ATOM 277 NZ LYS A 20 -12.041 -9.566 4.023 1.00 0.00 N ATOM 0 H LYS A 20 -9.486 -4.380 4.338 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.286 -6.008 2.708 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.795 -4.029 4.966 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.009 -5.048 4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.563 -6.308 5.453 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.877 -5.771 6.481 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.393 -8.033 6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.446 -7.126 4.949 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.250 -7.702 3.037 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.739 -7.899 3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.622 -10.023 3.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.600 -9.946 4.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.063 -9.756 4.045 1.00 0.00 H new ATOM 291 N PHE A 21 -11.077 -2.720 2.539 1.00 0.00 N ATOM 292 CA PHE A 21 -11.405 -1.565 1.710 1.00 0.00 C ATOM 293 C PHE A 21 -10.148 -0.972 1.081 1.00 0.00 C ATOM 294 O PHE A 21 -9.031 -1.248 1.518 1.00 0.00 O ATOM 295 CB PHE A 21 -12.123 -0.501 2.543 1.00 0.00 C ATOM 296 CG PHE A 21 -13.520 -0.889 2.936 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.752 -2.042 3.669 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.600 -0.102 2.573 1.00 0.00 C ATOM 299 CE1 PHE A 21 -15.036 -2.402 4.033 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.886 -0.456 2.934 1.00 0.00 C ATOM 301 CZ PHE A 21 -16.105 -1.608 3.664 1.00 0.00 C ATOM 0 H PHE A 21 -10.477 -2.510 3.337 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.067 -1.899 0.911 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.542 -0.304 3.444 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.159 0.430 1.976 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.920 -2.666 3.959 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.435 0.799 2.001 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -15.203 -3.303 4.605 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.719 0.168 2.646 1.00 0.00 H new ATOM 0 HZ PHE A 21 -17.109 -1.887 3.946 1.00 0.00 H new ATOM 311 N LYS A 22 -10.339 -0.155 0.051 1.00 0.00 N ATOM 312 CA LYS A 22 -9.222 0.479 -0.640 1.00 0.00 C ATOM 313 C LYS A 22 -8.509 1.470 0.274 1.00 0.00 C ATOM 314 O LYS A 22 -7.325 1.312 0.574 1.00 0.00 O ATOM 315 CB LYS A 22 -9.715 1.195 -1.900 1.00 0.00 C ATOM 316 CG LYS A 22 -8.658 2.064 -2.559 1.00 0.00 C ATOM 317 CD LYS A 22 -9.223 2.822 -3.749 1.00 0.00 C ATOM 318 CE LYS A 22 -8.189 3.761 -4.353 1.00 0.00 C ATOM 319 NZ LYS A 22 -8.232 5.111 -3.726 1.00 0.00 N ATOM 0 H LYS A 22 -11.257 0.084 -0.324 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.515 -0.300 -0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.061 0.452 -2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.574 1.815 -1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.261 2.771 -1.831 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.825 1.441 -2.885 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.560 2.114 -4.506 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.097 3.394 -3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.194 3.334 -4.228 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.364 3.853 -5.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.448 5.689 -4.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.137 5.571 -3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.141 5.018 -2.694 1.00 0.00 H new ATOM 333 N HIS A 23 -9.237 2.492 0.714 1.00 0.00 N ATOM 334 CA HIS A 23 -8.673 3.508 1.597 1.00 0.00 C ATOM 335 C HIS A 23 -7.791 2.870 2.666 1.00 0.00 C ATOM 336 O HIS A 23 -6.656 3.294 2.881 1.00 0.00 O ATOM 337 CB HIS A 23 -9.790 4.317 2.256 1.00 0.00 C ATOM 338 CG HIS A 23 -10.513 3.571 3.336 1.00 0.00 C ATOM 339 ND1 HIS A 23 -10.004 3.407 4.607 1.00 0.00 N ATOM 340 CD2 HIS A 23 -11.713 2.945 3.329 1.00 0.00 C ATOM 341 CE1 HIS A 23 -10.859 2.711 5.335 1.00 0.00 C ATOM 342 NE2 HIS A 23 -11.905 2.419 4.582 1.00 0.00 N ATOM 0 H HIS A 23 -10.217 2.639 0.474 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.057 4.176 0.995 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.367 5.229 2.677 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.507 4.620 1.493 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.393 2.873 2.493 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.726 2.429 6.369 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.723 1.889 4.883 1.00 0.00 H new ATOM 350 N SER A 24 -8.322 1.850 3.333 1.00 0.00 N ATOM 351 CA SER A 24 -7.584 1.157 4.383 1.00 0.00 C ATOM 352 C SER A 24 -6.148 0.882 3.947 1.00 0.00 C ATOM 353 O SER A 24 -5.198 1.198 4.664 1.00 0.00 O ATOM 354 CB SER A 24 -8.281 -0.157 4.742 1.00 0.00 C ATOM 355 OG SER A 24 -9.247 0.040 5.760 1.00 0.00 O ATOM 0 H SER A 24 -9.260 1.485 3.165 1.00 0.00 H new ATOM 0 HA SER A 24 -7.561 1.800 5.263 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.761 -0.571 3.856 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.542 -0.886 5.074 1.00 0.00 H new ATOM 0 HG SER A 24 -9.679 -0.814 5.970 1.00 0.00 H new ATOM 361 N LEU A 25 -5.998 0.291 2.767 1.00 0.00 N ATOM 362 CA LEU A 25 -4.678 -0.028 2.233 1.00 0.00 C ATOM 363 C LEU A 25 -3.933 1.241 1.830 1.00 0.00 C ATOM 364 O LEU A 25 -2.777 1.438 2.205 1.00 0.00 O ATOM 365 CB LEU A 25 -4.805 -0.963 1.029 1.00 0.00 C ATOM 366 CG LEU A 25 -3.618 -0.980 0.065 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.407 -1.624 0.721 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.984 -1.713 -1.218 1.00 0.00 C ATOM 0 H LEU A 25 -6.774 0.023 2.161 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.108 -0.529 3.015 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.964 -1.977 1.397 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.698 -0.684 0.470 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.364 0.050 -0.187 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.572 -1.627 0.020 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.131 -1.058 1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.648 -2.649 1.003 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.128 -1.715 -1.893 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.264 -2.740 -0.983 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.823 -1.209 -1.698 1.00 0.00 H new ATOM 380 N GLN A 26 -4.603 2.098 1.067 1.00 0.00 N ATOM 381 CA GLN A 26 -4.004 3.348 0.615 1.00 0.00 C ATOM 382 C GLN A 26 -3.299 4.061 1.765 1.00 0.00 C ATOM 383 O GLN A 26 -2.161 4.507 1.627 1.00 0.00 O ATOM 384 CB GLN A 26 -5.072 4.261 0.011 1.00 0.00 C ATOM 385 CG GLN A 26 -5.297 4.034 -1.475 1.00 0.00 C ATOM 386 CD GLN A 26 -4.279 4.754 -2.337 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.281 5.273 -1.835 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.525 4.789 -3.641 1.00 0.00 N ATOM 0 H GLN A 26 -5.561 1.950 0.749 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.264 3.111 -0.150 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.012 4.106 0.540 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.783 5.300 0.172 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.255 2.965 -1.686 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.298 4.372 -1.743 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.365 4.346 -4.014 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.874 5.259 -4.270 1.00 0.00 H new ATOM 397 N ALA A 27 -3.985 4.164 2.898 1.00 0.00 N ATOM 398 CA ALA A 27 -3.424 4.822 4.072 1.00 0.00 C ATOM 399 C ALA A 27 -2.197 4.076 4.586 1.00 0.00 C ATOM 400 O ALA A 27 -1.262 4.683 5.109 1.00 0.00 O ATOM 401 CB ALA A 27 -4.474 4.931 5.168 1.00 0.00 C ATOM 0 H ALA A 27 -4.929 3.801 3.028 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.112 5.825 3.781 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.041 5.424 6.039 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.321 5.513 4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.813 3.934 5.447 1.00 0.00 H new ATOM 407 N HIS A 28 -2.207 2.755 4.434 1.00 0.00 N ATOM 408 CA HIS A 28 -1.094 1.926 4.883 1.00 0.00 C ATOM 409 C HIS A 28 0.151 2.185 4.040 1.00 0.00 C ATOM 410 O HIS A 28 1.268 2.217 4.558 1.00 0.00 O ATOM 411 CB HIS A 28 -1.472 0.446 4.813 1.00 0.00 C ATOM 412 CG HIS A 28 -0.298 -0.464 4.624 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.533 -0.845 5.657 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.181 -1.072 3.514 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.474 -1.646 5.189 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.283 -1.800 3.891 1.00 0.00 N ATOM 0 H HIS A 28 -2.973 2.236 4.004 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.872 2.188 5.917 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.992 0.169 5.730 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.173 0.297 3.991 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.436 -0.554 6.630 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.227 -0.998 2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.265 -2.098 5.769 1.00 0.00 H new ATOM 424 N LEU A 29 -0.049 2.368 2.740 1.00 0.00 N ATOM 425 CA LEU A 29 1.058 2.624 1.824 1.00 0.00 C ATOM 426 C LEU A 29 1.896 3.807 2.300 1.00 0.00 C ATOM 427 O LEU A 29 3.036 3.985 1.870 1.00 0.00 O ATOM 428 CB LEU A 29 0.528 2.894 0.415 1.00 0.00 C ATOM 429 CG LEU A 29 -0.552 1.937 -0.091 1.00 0.00 C ATOM 430 CD1 LEU A 29 -1.023 2.348 -1.477 1.00 0.00 C ATOM 431 CD2 LEU A 29 -0.033 0.507 -0.104 1.00 0.00 C ATOM 0 H LEU A 29 -0.967 2.344 2.296 1.00 0.00 H new ATOM 0 HA LEU A 29 1.692 1.738 1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.129 3.908 0.387 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.367 2.862 -0.280 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.403 1.988 0.589 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.791 1.655 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.435 3.356 -1.437 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.181 2.327 -2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.815 -0.160 -0.467 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.834 0.441 -0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.254 0.215 0.906 1.00 0.00 H new ATOM 443 N ARG A 30 1.325 4.610 3.191 1.00 0.00 N ATOM 444 CA ARG A 30 2.019 5.775 3.727 1.00 0.00 C ATOM 445 C ARG A 30 3.347 5.372 4.361 1.00 0.00 C ATOM 446 O ARG A 30 4.377 6.004 4.125 1.00 0.00 O ATOM 447 CB ARG A 30 1.144 6.487 4.759 1.00 0.00 C ATOM 448 CG ARG A 30 -0.029 7.238 4.149 1.00 0.00 C ATOM 449 CD ARG A 30 -0.466 8.399 5.029 1.00 0.00 C ATOM 450 NE ARG A 30 0.402 9.562 4.871 1.00 0.00 N ATOM 451 CZ ARG A 30 0.067 10.787 5.260 1.00 0.00 C ATOM 452 NH1 ARG A 30 -1.112 11.008 5.826 1.00 0.00 N ATOM 453 NH2 ARG A 30 0.911 11.795 5.083 1.00 0.00 N ATOM 0 H ARG A 30 0.383 4.475 3.558 1.00 0.00 H new ATOM 0 HA ARG A 30 2.222 6.457 2.901 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.764 5.753 5.470 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.759 7.188 5.323 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.250 7.612 3.164 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.865 6.554 4.006 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.491 8.675 4.782 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.464 8.084 6.072 1.00 0.00 H new ATOM 0 HE ARG A 30 1.316 9.426 4.438 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.764 10.236 5.964 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.366 11.950 6.124 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.819 11.630 4.648 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.652 12.735 5.382 1.00 0.00 H new ATOM 467 N ILE A 31 3.315 4.316 5.168 1.00 0.00 N ATOM 468 CA ILE A 31 4.515 3.829 5.836 1.00 0.00 C ATOM 469 C ILE A 31 5.473 3.181 4.842 1.00 0.00 C ATOM 470 O ILE A 31 6.654 2.992 5.134 1.00 0.00 O ATOM 471 CB ILE A 31 4.172 2.812 6.940 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.611 1.528 6.324 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.178 3.412 7.923 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.918 0.286 7.131 1.00 0.00 C ATOM 0 H ILE A 31 2.471 3.782 5.375 1.00 0.00 H new ATOM 0 HA ILE A 31 4.997 4.695 6.289 1.00 0.00 H new ATOM 0 HB ILE A 31 5.085 2.565 7.482 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.530 1.626 6.221 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.018 1.409 5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.946 2.681 8.697 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.611 4.301 8.382 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.264 3.685 7.395 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.490 -0.585 6.635 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.998 0.163 7.213 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.487 0.384 8.128 1.00 0.00 H new ATOM 486 N HIS A 32 4.956 2.843 3.665 1.00 0.00 N ATOM 487 CA HIS A 32 5.765 2.217 2.626 1.00 0.00 C ATOM 488 C HIS A 32 6.525 3.268 1.822 1.00 0.00 C ATOM 489 O HIS A 32 7.736 3.163 1.629 1.00 0.00 O ATOM 490 CB HIS A 32 4.883 1.385 1.694 1.00 0.00 C ATOM 491 CG HIS A 32 4.730 -0.040 2.129 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.802 -0.863 2.402 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.621 -0.787 2.339 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.359 -2.055 2.760 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.039 -2.035 2.731 1.00 0.00 N ATOM 0 H HIS A 32 3.980 2.992 3.407 1.00 0.00 H new ATOM 0 HA HIS A 32 6.489 1.561 3.110 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.897 1.846 1.633 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.307 1.406 0.690 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.784 -0.594 2.338 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.598 -0.462 2.220 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.972 -2.902 3.030 1.00 0.00 H new