USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 193 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 22 LYS NZ :NH3+ -158:sc= 0.154 (180deg=-0.391) USER MOD Set 1.2: A 23 THR OG1 : rot -170:sc= -0.881 USER MOD Set 2.1: A 11 CYS SG : rot -152:sc= 0.435 USER MOD Set 2.2: A 14 CYS SG : rot 146:sc= 0.422 USER MOD Set 2.3: A 27 HIS : no HE2:sc= -3.28! K(o=-2.4!,f=-3.9) USER MOD Set 2.4: A 32 HIS : no HD1:sc= 0.0641 K(o=-2.4,f=-4.8) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 64:sc= 0.78 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.3 K(o=-0.3,f=-2.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.921 2.780 -1.351 1.00 0.00 N ATOM 112 CA LYS A 9 -4.749 2.515 -0.525 1.00 0.00 C ATOM 113 C LYS A 9 -5.077 1.512 0.578 1.00 0.00 C ATOM 114 O LYS A 9 -4.790 1.746 1.752 1.00 0.00 O ATOM 115 CB LYS A 9 -4.235 3.819 0.085 1.00 0.00 C ATOM 116 CG LYS A 9 -5.288 4.572 0.883 1.00 0.00 C ATOM 117 CD LYS A 9 -5.017 6.068 0.889 1.00 0.00 C ATOM 118 CE LYS A 9 -5.848 6.779 1.944 1.00 0.00 C ATOM 119 NZ LYS A 9 -6.089 8.205 1.594 1.00 0.00 N ATOM 0 HA LYS A 9 -3.972 2.085 -1.157 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.388 3.598 0.734 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.866 4.463 -0.713 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.274 4.381 0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.305 4.200 1.907 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.958 6.247 1.077 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.241 6.484 -0.093 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.803 6.267 2.059 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.338 6.723 2.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.659 8.654 2.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.178 8.700 1.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.598 8.259 0.689 1.00 0.00 H new ATOM 133 N TYR A 10 -5.678 0.395 0.188 1.00 0.00 N ATOM 134 CA TYR A 10 -6.047 -0.650 1.135 1.00 0.00 C ATOM 135 C TYR A 10 -6.101 -2.004 0.437 1.00 0.00 C ATOM 136 O TYR A 10 -6.764 -2.156 -0.589 1.00 0.00 O ATOM 137 CB TYR A 10 -7.404 -0.332 1.773 1.00 0.00 C ATOM 138 CG TYR A 10 -7.902 -1.401 2.721 1.00 0.00 C ATOM 139 CD1 TYR A 10 -8.403 -2.604 2.241 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.874 -1.203 4.096 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.861 -3.581 3.105 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.329 -2.176 4.966 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.822 -3.362 4.465 1.00 0.00 C ATOM 144 OH TYR A 10 -9.277 -4.333 5.328 1.00 0.00 O ATOM 0 H TYR A 10 -5.921 0.189 -0.781 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.290 -0.691 1.919 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.328 0.612 2.313 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.141 -0.189 0.983 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.435 -2.779 1.176 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.491 -0.274 4.491 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.248 -4.511 2.716 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.298 -2.008 6.032 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.179 -4.021 6.252 1.00 0.00 H new ATOM 154 N CYS A 11 -5.399 -2.987 0.992 1.00 0.00 N ATOM 155 CA CYS A 11 -5.375 -4.322 0.405 1.00 0.00 C ATOM 156 C CYS A 11 -6.567 -5.151 0.869 1.00 0.00 C ATOM 157 O CYS A 11 -6.796 -5.319 2.067 1.00 0.00 O ATOM 158 CB CYS A 11 -4.070 -5.045 0.745 1.00 0.00 C ATOM 159 SG CYS A 11 -3.756 -6.505 -0.299 1.00 0.00 S ATOM 0 H CYS A 11 -4.843 -2.886 1.841 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.438 -4.204 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.239 -4.347 0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.096 -5.354 1.790 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.033 -7.362 0.359 1.00 0.00 H new ATOM 164 N SER A 12 -7.320 -5.671 -0.097 1.00 0.00 N ATOM 165 CA SER A 12 -8.492 -6.493 0.189 1.00 0.00 C ATOM 166 C SER A 12 -8.113 -7.960 0.378 1.00 0.00 C ATOM 167 O SER A 12 -8.956 -8.848 0.252 1.00 0.00 O ATOM 168 CB SER A 12 -9.517 -6.362 -0.939 1.00 0.00 C ATOM 169 OG SER A 12 -10.840 -6.470 -0.443 1.00 0.00 O ATOM 0 H SER A 12 -7.137 -5.536 -1.091 1.00 0.00 H new ATOM 0 HA SER A 12 -8.930 -6.134 1.120 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.390 -5.402 -1.439 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.341 -7.136 -1.686 1.00 0.00 H new ATOM 0 HG SER A 12 -11.475 -6.381 -1.184 1.00 0.00 H new ATOM 175 N THR A 13 -6.842 -8.213 0.673 1.00 0.00 N ATOM 176 CA THR A 13 -6.360 -9.571 0.868 1.00 0.00 C ATOM 177 C THR A 13 -5.481 -9.665 2.110 1.00 0.00 C ATOM 178 O THR A 13 -5.495 -10.673 2.815 1.00 0.00 O ATOM 179 CB THR A 13 -5.576 -10.036 -0.360 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.365 -9.927 -1.530 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.098 -11.469 -0.259 1.00 0.00 C ATOM 0 H THR A 13 -6.128 -7.493 0.782 1.00 0.00 H new ATOM 0 HA THR A 13 -7.225 -10.220 1.008 1.00 0.00 H new ATOM 0 HB THR A 13 -4.705 -9.383 -0.410 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.845 -10.228 -2.304 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.549 -11.734 -1.163 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.444 -11.574 0.607 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.956 -12.132 -0.148 1.00 0.00 H new ATOM 189 N CYS A 14 -4.720 -8.608 2.377 1.00 0.00 N ATOM 190 CA CYS A 14 -3.842 -8.581 3.541 1.00 0.00 C ATOM 191 C CYS A 14 -4.455 -7.768 4.680 1.00 0.00 C ATOM 192 O CYS A 14 -3.860 -7.643 5.751 1.00 0.00 O ATOM 193 CB CYS A 14 -2.477 -8.000 3.167 1.00 0.00 C ATOM 194 SG CYS A 14 -1.646 -8.872 1.802 1.00 0.00 S ATOM 0 H CYS A 14 -4.694 -7.763 1.806 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.714 -9.608 3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.603 -6.953 2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.831 -8.023 4.045 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.967 -8.020 1.092 1.00 0.00 H new ATOM 199 N ASP A 15 -5.644 -7.217 4.449 1.00 0.00 N ATOM 200 CA ASP A 15 -6.326 -6.420 5.457 1.00 0.00 C ATOM 201 C ASP A 15 -5.425 -5.297 5.962 1.00 0.00 C ATOM 202 O ASP A 15 -5.383 -5.007 7.157 1.00 0.00 O ATOM 203 CB ASP A 15 -6.763 -7.307 6.620 1.00 0.00 C ATOM 204 CG ASP A 15 -7.760 -8.368 6.195 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.975 -8.082 6.216 1.00 0.00 O ATOM 206 OD2 ASP A 15 -7.325 -9.484 5.841 1.00 0.00 O ATOM 0 H ASP A 15 -6.153 -7.310 3.570 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.208 -5.972 5.000 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.887 -7.789 7.055 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.206 -6.687 7.400 1.00 0.00 H new ATOM 211 N ILE A 16 -4.703 -4.673 5.037 1.00 0.00 N ATOM 212 CA ILE A 16 -3.798 -3.584 5.379 1.00 0.00 C ATOM 213 C ILE A 16 -4.227 -2.286 4.707 1.00 0.00 C ATOM 214 O ILE A 16 -4.998 -2.298 3.747 1.00 0.00 O ATOM 215 CB ILE A 16 -2.347 -3.903 4.964 1.00 0.00 C ATOM 216 CG1 ILE A 16 -2.014 -5.365 5.265 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.375 -2.976 5.678 1.00 0.00 C ATOM 218 CD1 ILE A 16 -2.068 -5.708 6.737 1.00 0.00 C ATOM 0 H ILE A 16 -4.728 -4.904 4.044 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.841 -3.467 6.462 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.251 -3.743 3.890 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.711 -6.006 4.725 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.017 -5.587 4.885 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.356 -3.214 5.374 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.600 -1.942 5.416 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.472 -3.107 6.756 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.821 -6.761 6.875 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.351 -5.093 7.280 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.071 -5.518 7.118 1.00 0.00 H new ATOM 230 N SER A 17 -3.724 -1.168 5.216 1.00 0.00 N ATOM 231 CA SER A 17 -4.054 0.138 4.662 1.00 0.00 C ATOM 232 C SER A 17 -2.791 0.955 4.415 1.00 0.00 C ATOM 233 O SER A 17 -1.733 0.663 4.972 1.00 0.00 O ATOM 234 CB SER A 17 -4.992 0.894 5.605 1.00 0.00 C ATOM 235 OG SER A 17 -4.920 0.375 6.922 1.00 0.00 O ATOM 0 H SER A 17 -3.086 -1.140 6.011 1.00 0.00 H new ATOM 0 HA SER A 17 -4.559 -0.014 3.708 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.729 1.952 5.613 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.016 0.823 5.238 1.00 0.00 H new ATOM 0 HG SER A 17 -5.527 0.877 7.505 1.00 0.00 H new ATOM 241 N PHE A 18 -2.907 1.976 3.574 1.00 0.00 N ATOM 242 CA PHE A 18 -1.778 2.831 3.250 1.00 0.00 C ATOM 243 C PHE A 18 -2.200 4.296 3.222 1.00 0.00 C ATOM 244 O PHE A 18 -3.230 4.646 2.647 1.00 0.00 O ATOM 245 CB PHE A 18 -1.194 2.425 1.899 1.00 0.00 C ATOM 246 CG PHE A 18 -0.563 1.062 1.907 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.682 0.862 2.480 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.221 -0.022 1.348 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.261 -0.393 2.493 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.648 -1.279 1.358 1.00 0.00 C ATOM 251 CZ PHE A 18 0.594 -1.465 1.932 1.00 0.00 C ATOM 0 H PHE A 18 -3.776 2.230 3.104 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.017 2.710 4.021 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.984 2.447 1.149 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.448 3.161 1.598 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.206 1.696 2.922 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.193 0.118 0.899 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.233 -0.535 2.941 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.171 -2.115 0.917 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.043 -2.447 1.942 1.00 0.00 H new ATOM 261 N ASN A 19 -1.400 5.147 3.848 1.00 0.00 N ATOM 262 CA ASN A 19 -1.692 6.576 3.895 1.00 0.00 C ATOM 263 C ASN A 19 -1.214 7.284 2.626 1.00 0.00 C ATOM 264 O ASN A 19 -1.323 8.504 2.510 1.00 0.00 O ATOM 265 CB ASN A 19 -1.037 7.212 5.123 1.00 0.00 C ATOM 266 CG ASN A 19 -1.942 7.184 6.339 1.00 0.00 C ATOM 267 OD1 ASN A 19 -1.700 6.442 7.291 1.00 0.00 O ATOM 268 ND2 ASN A 19 -2.992 7.997 6.314 1.00 0.00 N ATOM 0 H ASN A 19 -0.544 4.875 4.331 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.774 6.692 3.963 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.110 6.686 5.351 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.770 8.244 4.896 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.636 8.023 7.105 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.155 8.595 5.504 1.00 0.00 H new ATOM 275 N TYR A 20 -0.685 6.514 1.677 1.00 0.00 N ATOM 276 CA TYR A 20 -0.197 7.075 0.422 1.00 0.00 C ATOM 277 C TYR A 20 -0.392 6.086 -0.721 1.00 0.00 C ATOM 278 O TYR A 20 0.057 4.941 -0.648 1.00 0.00 O ATOM 279 CB TYR A 20 1.281 7.447 0.546 1.00 0.00 C ATOM 280 CG TYR A 20 1.520 8.760 1.257 1.00 0.00 C ATOM 281 CD1 TYR A 20 0.783 9.891 0.932 1.00 0.00 C ATOM 282 CD2 TYR A 20 2.482 8.867 2.254 1.00 0.00 C ATOM 283 CE1 TYR A 20 0.999 11.093 1.579 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.702 10.065 2.906 1.00 0.00 C ATOM 285 CZ TYR A 20 1.959 11.175 2.566 1.00 0.00 C ATOM 286 OH TYR A 20 2.176 12.369 3.213 1.00 0.00 O ATOM 0 H TYR A 20 -0.584 5.502 1.754 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.771 7.975 0.204 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.802 6.654 1.082 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.718 7.499 -0.451 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.029 9.830 0.161 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.067 8.000 2.523 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.419 11.964 1.313 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.453 10.131 3.679 1.00 0.00 H new ATOM 0 HH TYR A 20 2.885 12.255 3.880 1.00 0.00 H new ATOM 296 N VAL A 21 -1.064 6.533 -1.778 1.00 0.00 N ATOM 297 CA VAL A 21 -1.319 5.686 -2.939 1.00 0.00 C ATOM 298 C VAL A 21 -0.036 5.028 -3.433 1.00 0.00 C ATOM 299 O VAL A 21 -0.060 3.918 -3.967 1.00 0.00 O ATOM 300 CB VAL A 21 -1.947 6.489 -4.093 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.396 5.559 -5.210 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.112 7.328 -3.589 1.00 0.00 C ATOM 0 H VAL A 21 -1.442 7.477 -1.855 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.020 4.915 -2.619 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.190 7.163 -4.495 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.837 6.145 -6.016 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.537 5.007 -5.591 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.136 4.858 -4.824 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.543 7.888 -4.419 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.871 6.675 -3.159 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.757 8.023 -2.828 1.00 0.00 H new ATOM 312 N LYS A 22 1.084 5.717 -3.247 1.00 0.00 N ATOM 313 CA LYS A 22 2.379 5.198 -3.668 1.00 0.00 C ATOM 314 C LYS A 22 2.745 3.954 -2.871 1.00 0.00 C ATOM 315 O LYS A 22 3.364 3.028 -3.396 1.00 0.00 O ATOM 316 CB LYS A 22 3.463 6.265 -3.501 1.00 0.00 C ATOM 317 CG LYS A 22 3.450 6.937 -2.138 1.00 0.00 C ATOM 318 CD LYS A 22 4.814 7.505 -1.784 1.00 0.00 C ATOM 319 CE LYS A 22 5.581 6.575 -0.858 1.00 0.00 C ATOM 320 NZ LYS A 22 4.932 6.461 0.477 1.00 0.00 N ATOM 0 H LYS A 22 1.121 6.637 -2.807 1.00 0.00 H new ATOM 0 HA LYS A 22 2.310 4.928 -4.722 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.439 5.808 -3.662 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.336 7.024 -4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.709 7.737 -2.132 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.147 6.216 -1.379 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.389 7.668 -2.695 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.692 8.477 -1.306 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.651 5.587 -1.313 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.600 6.943 -0.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.633 6.147 1.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.551 7.387 0.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.157 5.769 0.428 1.00 0.00 H new ATOM 334 N THR A 23 2.355 3.934 -1.601 1.00 0.00 N ATOM 335 CA THR A 23 2.642 2.795 -0.741 1.00 0.00 C ATOM 336 C THR A 23 1.794 1.597 -1.140 1.00 0.00 C ATOM 337 O THR A 23 2.273 0.464 -1.160 1.00 0.00 O ATOM 338 CB THR A 23 2.395 3.153 0.725 1.00 0.00 C ATOM 339 OG1 THR A 23 2.460 4.554 0.918 1.00 0.00 O ATOM 340 CG2 THR A 23 3.387 2.513 1.673 1.00 0.00 C ATOM 0 H THR A 23 1.842 4.690 -1.147 1.00 0.00 H new ATOM 0 HA THR A 23 3.693 2.532 -0.862 1.00 0.00 H new ATOM 0 HB THR A 23 1.400 2.769 0.951 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.458 4.752 1.878 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.155 2.808 2.696 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.326 1.428 1.586 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.395 2.841 1.421 1.00 0.00 H new ATOM 348 N TYR A 24 0.536 1.858 -1.476 1.00 0.00 N ATOM 349 CA TYR A 24 -0.368 0.797 -1.894 1.00 0.00 C ATOM 350 C TYR A 24 0.151 0.145 -3.167 1.00 0.00 C ATOM 351 O TYR A 24 -0.036 -1.051 -3.390 1.00 0.00 O ATOM 352 CB TYR A 24 -1.773 1.352 -2.120 1.00 0.00 C ATOM 353 CG TYR A 24 -2.810 0.283 -2.386 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.862 -0.869 -1.613 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.737 0.429 -3.411 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.808 -1.848 -1.853 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.686 -0.545 -3.657 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.718 -1.681 -2.876 1.00 0.00 C ATOM 359 OH TYR A 24 -5.660 -2.652 -3.117 1.00 0.00 O ATOM 0 H TYR A 24 0.122 2.790 -1.467 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.416 0.046 -1.105 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.073 1.927 -1.244 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.751 2.043 -2.963 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.151 -1.003 -0.811 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.715 1.317 -4.025 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.834 -2.739 -1.243 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.400 -0.417 -4.458 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.256 -2.729 -2.343 1.00 0.00 H new ATOM 369 N LEU A 25 0.827 0.940 -3.989 1.00 0.00 N ATOM 370 CA LEU A 25 1.401 0.442 -5.229 1.00 0.00 C ATOM 371 C LEU A 25 2.651 -0.365 -4.923 1.00 0.00 C ATOM 372 O LEU A 25 2.873 -1.436 -5.491 1.00 0.00 O ATOM 373 CB LEU A 25 1.737 1.600 -6.170 1.00 0.00 C ATOM 374 CG LEU A 25 0.530 2.271 -6.828 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.947 3.561 -7.520 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.131 1.324 -7.818 1.00 0.00 C ATOM 0 H LEU A 25 0.990 1.932 -3.817 1.00 0.00 H new ATOM 0 HA LEU A 25 0.671 -0.198 -5.724 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.292 2.353 -5.611 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.400 1.231 -6.953 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.193 2.517 -6.051 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.075 4.024 -7.982 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.375 4.245 -6.787 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.689 3.339 -8.287 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.988 1.817 -8.277 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.586 1.048 -8.591 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.465 0.427 -7.296 1.00 0.00 H new ATOM 388 N ALA A 26 3.460 0.158 -4.009 1.00 0.00 N ATOM 389 CA ALA A 26 4.686 -0.505 -3.605 1.00 0.00 C ATOM 390 C ALA A 26 4.388 -1.857 -2.967 1.00 0.00 C ATOM 391 O ALA A 26 5.179 -2.793 -3.080 1.00 0.00 O ATOM 392 CB ALA A 26 5.470 0.374 -2.643 1.00 0.00 C ATOM 0 H ALA A 26 3.284 1.043 -3.534 1.00 0.00 H new ATOM 0 HA ALA A 26 5.291 -0.676 -4.496 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.387 -0.137 -2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.720 1.316 -3.132 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.866 0.574 -1.758 1.00 0.00 H new ATOM 398 N HIS A 27 3.242 -1.957 -2.295 1.00 0.00 N ATOM 399 CA HIS A 27 2.853 -3.204 -1.646 1.00 0.00 C ATOM 400 C HIS A 27 2.448 -4.253 -2.678 1.00 0.00 C ATOM 401 O HIS A 27 2.835 -5.416 -2.577 1.00 0.00 O ATOM 402 CB HIS A 27 1.702 -2.963 -0.662 1.00 0.00 C ATOM 403 CG HIS A 27 1.073 -4.228 -0.163 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.609 -5.012 0.834 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.059 -4.859 -0.567 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.808 -6.073 0.996 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.218 -6.027 0.170 1.00 0.00 N ATOM 0 H HIS A 27 2.573 -1.195 -2.187 1.00 0.00 H new ATOM 0 HA HIS A 27 3.715 -3.578 -1.094 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.074 -2.391 0.188 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.940 -2.354 -1.148 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.464 -4.819 1.356 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.729 -4.509 -1.338 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.980 -6.864 1.711 1.00 0.00 H new ATOM 415 N LYS A 28 1.666 -3.839 -3.665 1.00 0.00 N ATOM 416 CA LYS A 28 1.210 -4.748 -4.709 1.00 0.00 C ATOM 417 C LYS A 28 2.353 -5.122 -5.650 1.00 0.00 C ATOM 418 O LYS A 28 2.336 -6.184 -6.271 1.00 0.00 O ATOM 419 CB LYS A 28 0.066 -4.114 -5.502 1.00 0.00 C ATOM 420 CG LYS A 28 -1.103 -5.055 -5.744 1.00 0.00 C ATOM 421 CD LYS A 28 -0.836 -5.986 -6.915 1.00 0.00 C ATOM 422 CE LYS A 28 -2.129 -6.504 -7.521 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.764 -5.499 -8.418 1.00 0.00 N ATOM 0 H LYS A 28 1.334 -2.880 -3.765 1.00 0.00 H new ATOM 0 HA LYS A 28 0.850 -5.658 -4.229 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.292 -3.234 -4.967 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.449 -3.769 -6.463 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.290 -5.643 -4.846 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.005 -4.474 -5.938 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.262 -5.459 -7.677 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.227 -6.826 -6.582 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.927 -7.416 -8.083 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.823 -6.769 -6.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.643 -5.891 -8.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.981 -4.638 -7.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.112 -5.265 -9.194 1.00 0.00 H new ATOM 437 N GLN A 29 3.340 -4.238 -5.757 1.00 0.00 N ATOM 438 CA GLN A 29 4.485 -4.473 -6.631 1.00 0.00 C ATOM 439 C GLN A 29 5.569 -5.304 -5.943 1.00 0.00 C ATOM 440 O GLN A 29 6.405 -5.913 -6.609 1.00 0.00 O ATOM 441 CB GLN A 29 5.070 -3.138 -7.098 1.00 0.00 C ATOM 442 CG GLN A 29 4.712 -2.787 -8.534 1.00 0.00 C ATOM 443 CD GLN A 29 5.814 -3.143 -9.513 1.00 0.00 C ATOM 444 OE1 GLN A 29 6.944 -3.425 -9.117 1.00 0.00 O ATOM 445 NE2 GLN A 29 5.488 -3.130 -10.801 1.00 0.00 N ATOM 0 H GLN A 29 3.370 -3.353 -5.250 1.00 0.00 H new ATOM 0 HA GLN A 29 4.130 -5.040 -7.492 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.716 -2.345 -6.440 1.00 0.00 H new ATOM 0 HB3 GLN A 29 6.155 -3.172 -7.001 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.798 -3.310 -8.815 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.502 -1.720 -8.602 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.538 -2.890 -11.084 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.188 -3.360 -11.507 1.00 0.00 H new ATOM 454 N PHE A 30 5.565 -5.318 -4.611 1.00 0.00 N ATOM 455 CA PHE A 30 6.568 -6.067 -3.858 1.00 0.00 C ATOM 456 C PHE A 30 5.944 -7.213 -3.064 1.00 0.00 C ATOM 457 O PHE A 30 6.468 -8.327 -3.054 1.00 0.00 O ATOM 458 CB PHE A 30 7.324 -5.135 -2.912 1.00 0.00 C ATOM 459 CG PHE A 30 8.538 -4.505 -3.532 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.407 -3.485 -4.461 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.809 -4.933 -3.186 1.00 0.00 C ATOM 462 CE1 PHE A 30 9.524 -2.904 -5.033 1.00 0.00 C ATOM 463 CE2 PHE A 30 10.929 -4.355 -3.754 1.00 0.00 C ATOM 464 CZ PHE A 30 10.785 -3.339 -4.679 1.00 0.00 C ATOM 0 H PHE A 30 4.884 -4.823 -4.035 1.00 0.00 H new ATOM 0 HA PHE A 30 7.263 -6.498 -4.579 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.649 -4.348 -2.574 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.627 -5.696 -2.028 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.423 -3.140 -4.741 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.926 -5.728 -2.464 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.410 -2.110 -5.756 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.915 -4.697 -3.475 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.658 -2.886 -5.125 1.00 0.00 H new ATOM 474 N TYR A 31 4.833 -6.935 -2.393 1.00 0.00 N ATOM 475 CA TYR A 31 4.155 -7.947 -1.589 1.00 0.00 C ATOM 476 C TYR A 31 3.410 -8.945 -2.469 1.00 0.00 C ATOM 477 O TYR A 31 3.278 -10.117 -2.117 1.00 0.00 O ATOM 478 CB TYR A 31 3.180 -7.284 -0.613 1.00 0.00 C ATOM 479 CG TYR A 31 3.125 -7.957 0.740 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.378 -9.112 0.931 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.820 -7.437 1.824 1.00 0.00 C ATOM 482 CE1 TYR A 31 2.325 -9.731 2.167 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.772 -8.049 3.062 1.00 0.00 C ATOM 484 CZ TYR A 31 3.024 -9.195 3.228 1.00 0.00 C ATOM 485 OH TYR A 31 2.974 -9.807 4.459 1.00 0.00 O ATOM 0 H TYR A 31 4.382 -6.020 -2.389 1.00 0.00 H new ATOM 0 HA TYR A 31 4.914 -8.489 -1.026 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.466 -6.241 -0.479 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.182 -7.287 -1.052 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.830 -9.534 0.101 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.408 -6.540 1.697 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.740 -10.629 2.300 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.318 -7.632 3.895 1.00 0.00 H new ATOM 0 HH TYR A 31 3.522 -9.304 5.097 1.00 0.00 H new ATOM 495 N HIS A 32 2.923 -8.477 -3.613 1.00 0.00 N ATOM 496 CA HIS A 32 2.192 -9.337 -4.538 1.00 0.00 C ATOM 497 C HIS A 32 2.937 -9.483 -5.863 1.00 0.00 C ATOM 498 O HIS A 32 2.344 -9.848 -6.880 1.00 0.00 O ATOM 499 CB HIS A 32 0.791 -8.775 -4.785 1.00 0.00 C ATOM 500 CG HIS A 32 -0.075 -8.767 -3.564 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.014 -9.735 -3.280 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.139 -7.874 -2.543 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.607 -9.406 -2.123 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.112 -8.286 -1.638 1.00 0.00 N ATOM 0 H HIS A 32 3.020 -7.510 -3.922 1.00 0.00 H new ATOM 0 HA HIS A 32 2.108 -10.325 -4.085 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.879 -7.757 -5.165 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.304 -9.364 -5.562 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.468 -6.986 -2.449 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.388 -9.984 -1.651 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.386 -7.816 -0.775 1.00 0.00 H new