USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 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 11 CYS SG : rot -153:sc= 0.436 USER MOD Set 1.2: A 14 CYS SG : rot -129:sc= 1.5 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -2.38 K(o=-0.42,f=-1.6) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.0339 K(o=-0.42,f=-2.6) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 14:sc= 0.192 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=-0.091) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.901 USER MOD Single : A 24 TYR OH : rot 83:sc= 1.13 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.16 X(o=-0.16,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.824 2.878 -1.179 1.00 0.00 N ATOM 112 CA LYS A 9 -4.680 2.601 -0.320 1.00 0.00 C ATOM 113 C LYS A 9 -5.035 1.573 0.752 1.00 0.00 C ATOM 114 O LYS A 9 -4.778 1.782 1.937 1.00 0.00 O ATOM 115 CB LYS A 9 -4.190 3.896 0.334 1.00 0.00 C ATOM 116 CG LYS A 9 -4.291 5.116 -0.569 1.00 0.00 C ATOM 117 CD LYS A 9 -3.912 6.388 0.172 1.00 0.00 C ATOM 118 CE LYS A 9 -4.393 7.627 -0.566 1.00 0.00 C ATOM 119 NZ LYS A 9 -4.856 8.688 0.370 1.00 0.00 N ATOM 0 HA LYS A 9 -3.883 2.186 -0.937 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.769 4.077 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.152 3.767 0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.637 4.987 -1.432 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.308 5.205 -0.951 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.343 6.369 1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.829 6.432 0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.585 8.017 -1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.207 7.356 -1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.175 9.515 -0.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.644 8.325 0.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.072 8.966 0.995 1.00 0.00 H new ATOM 133 N TYR A 10 -5.627 0.463 0.325 1.00 0.00 N ATOM 134 CA TYR A 10 -6.017 -0.601 1.243 1.00 0.00 C ATOM 135 C TYR A 10 -6.088 -1.937 0.513 1.00 0.00 C ATOM 136 O TYR A 10 -6.764 -2.060 -0.508 1.00 0.00 O ATOM 137 CB TYR A 10 -7.370 -0.281 1.883 1.00 0.00 C ATOM 138 CG TYR A 10 -7.680 -1.124 3.100 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.872 -2.496 2.990 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.780 -0.548 4.360 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.156 -3.268 4.100 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.063 -1.313 5.475 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.249 -2.672 5.340 1.00 0.00 C ATOM 144 OH TYR A 10 -8.532 -3.439 6.448 1.00 0.00 O ATOM 0 H TYR A 10 -5.848 0.276 -0.653 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.263 -0.672 2.027 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.388 0.771 2.166 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.156 -0.425 1.142 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.798 -2.967 2.021 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.634 0.516 4.470 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.304 -4.333 3.997 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.138 -0.849 6.447 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.417 -4.387 6.228 1.00 0.00 H new ATOM 154 N CYS A 11 -5.385 -2.936 1.038 1.00 0.00 N ATOM 155 CA CYS A 11 -5.376 -4.256 0.420 1.00 0.00 C ATOM 156 C CYS A 11 -6.567 -5.089 0.882 1.00 0.00 C ATOM 157 O CYS A 11 -6.783 -5.280 2.079 1.00 0.00 O ATOM 158 CB CYS A 11 -4.071 -4.992 0.727 1.00 0.00 C ATOM 159 SG CYS A 11 -3.778 -6.432 -0.348 1.00 0.00 S ATOM 0 H CYS A 11 -4.819 -2.857 1.883 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.453 -4.114 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.238 -4.296 0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.085 -5.321 1.766 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.041 -7.300 0.280 1.00 0.00 H new ATOM 164 N SER A 12 -7.334 -5.586 -0.084 1.00 0.00 N ATOM 165 CA SER A 12 -8.507 -6.408 0.200 1.00 0.00 C ATOM 166 C SER A 12 -8.133 -7.880 0.358 1.00 0.00 C ATOM 167 O SER A 12 -8.984 -8.761 0.229 1.00 0.00 O ATOM 168 CB SER A 12 -9.544 -6.251 -0.913 1.00 0.00 C ATOM 169 OG SER A 12 -10.861 -6.274 -0.391 1.00 0.00 O ATOM 0 H SER A 12 -7.163 -5.432 -1.078 1.00 0.00 H new ATOM 0 HA SER A 12 -8.933 -6.064 1.143 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.375 -5.313 -1.441 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.424 -7.053 -1.641 1.00 0.00 H new ATOM 0 HG SER A 12 -11.505 -6.170 -1.123 1.00 0.00 H new ATOM 175 N THR A 13 -6.859 -8.145 0.628 1.00 0.00 N ATOM 176 CA THR A 13 -6.382 -9.509 0.792 1.00 0.00 C ATOM 177 C THR A 13 -5.485 -9.629 2.018 1.00 0.00 C ATOM 178 O THR A 13 -5.491 -10.651 2.705 1.00 0.00 O ATOM 179 CB THR A 13 -5.620 -9.957 -0.456 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.426 -9.822 -1.612 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.151 -11.394 -0.388 1.00 0.00 C ATOM 0 H THR A 13 -6.139 -7.431 0.738 1.00 0.00 H new ATOM 0 HA THR A 13 -7.248 -10.155 0.934 1.00 0.00 H new ATOM 0 HB THR A 13 -4.745 -9.309 -0.507 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.920 -10.112 -2.399 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.618 -11.647 -1.305 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.485 -11.519 0.465 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.012 -12.053 -0.276 1.00 0.00 H new ATOM 189 N CYS A 14 -4.715 -8.581 2.292 1.00 0.00 N ATOM 190 CA CYS A 14 -3.816 -8.579 3.442 1.00 0.00 C ATOM 191 C CYS A 14 -4.422 -7.816 4.620 1.00 0.00 C ATOM 192 O CYS A 14 -3.839 -7.774 5.703 1.00 0.00 O ATOM 193 CB CYS A 14 -2.469 -7.965 3.063 1.00 0.00 C ATOM 194 SG CYS A 14 -1.623 -8.815 1.693 1.00 0.00 S ATOM 0 H CYS A 14 -4.695 -7.726 1.737 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.665 -9.614 3.747 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.622 -6.921 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.819 -7.973 3.938 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.402 -9.091 2.042 1.00 0.00 H new ATOM 199 N ASP A 15 -5.589 -7.212 4.405 1.00 0.00 N ATOM 200 CA ASP A 15 -6.258 -6.454 5.456 1.00 0.00 C ATOM 201 C ASP A 15 -5.356 -5.340 5.972 1.00 0.00 C ATOM 202 O ASP A 15 -5.321 -5.055 7.168 1.00 0.00 O ATOM 203 CB ASP A 15 -6.659 -7.384 6.601 1.00 0.00 C ATOM 204 CG ASP A 15 -8.142 -7.316 6.911 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.612 -6.237 7.328 1.00 0.00 O ATOM 206 OD2 ASP A 15 -8.833 -8.341 6.735 1.00 0.00 O ATOM 0 H ASP A 15 -6.088 -7.233 3.516 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.157 -6.001 5.038 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.391 -8.409 6.343 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.092 -7.121 7.494 1.00 0.00 H new ATOM 211 N ILE A 16 -4.627 -4.719 5.055 1.00 0.00 N ATOM 212 CA ILE A 16 -3.718 -3.635 5.403 1.00 0.00 C ATOM 213 C ILE A 16 -4.164 -2.326 4.766 1.00 0.00 C ATOM 214 O ILE A 16 -4.955 -2.321 3.823 1.00 0.00 O ATOM 215 CB ILE A 16 -2.274 -3.942 4.959 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.924 -5.404 5.248 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.295 -3.011 5.657 1.00 0.00 C ATOM 218 CD1 ILE A 16 -1.937 -5.748 6.721 1.00 0.00 C ATOM 0 H ILE A 16 -4.647 -4.948 4.061 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.741 -3.539 6.489 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.200 -3.777 3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.631 -6.049 4.726 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.936 -5.620 4.841 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.280 -3.241 5.333 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.532 -1.978 5.403 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.370 -3.146 6.736 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.680 -6.799 6.851 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.209 -5.129 7.246 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.931 -5.564 7.129 1.00 0.00 H new ATOM 230 N SER A 17 -3.651 -1.217 5.284 1.00 0.00 N ATOM 231 CA SER A 17 -3.998 0.098 4.762 1.00 0.00 C ATOM 232 C SER A 17 -2.745 0.916 4.472 1.00 0.00 C ATOM 233 O SER A 17 -1.657 0.599 4.954 1.00 0.00 O ATOM 234 CB SER A 17 -4.893 0.845 5.753 1.00 0.00 C ATOM 235 OG SER A 17 -4.676 0.392 7.078 1.00 0.00 O ATOM 0 H SER A 17 -2.994 -1.202 6.064 1.00 0.00 H new ATOM 0 HA SER A 17 -4.542 -0.042 3.828 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.693 1.915 5.694 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.939 0.701 5.483 1.00 0.00 H new ATOM 0 HG SER A 17 -5.258 0.886 7.692 1.00 0.00 H new ATOM 241 N PHE A 18 -2.905 1.969 3.679 1.00 0.00 N ATOM 242 CA PHE A 18 -1.798 2.832 3.317 1.00 0.00 C ATOM 243 C PHE A 18 -2.245 4.290 3.297 1.00 0.00 C ATOM 244 O PHE A 18 -3.320 4.613 2.796 1.00 0.00 O ATOM 245 CB PHE A 18 -1.256 2.427 1.947 1.00 0.00 C ATOM 246 CG PHE A 18 -0.603 1.074 1.939 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.699 0.913 2.383 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.298 -0.037 1.489 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.297 -0.334 2.378 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.706 -1.286 1.482 1.00 0.00 C ATOM 251 CZ PHE A 18 0.592 -1.434 1.927 1.00 0.00 C ATOM 0 H PHE A 18 -3.800 2.243 3.274 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.008 2.724 4.060 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.073 2.432 1.225 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.533 3.173 1.616 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.253 1.770 2.737 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.314 0.074 1.140 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.313 -0.448 2.726 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.258 -2.144 1.129 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.057 -2.409 1.923 1.00 0.00 H new ATOM 261 N ASN A 19 -1.415 5.167 3.847 1.00 0.00 N ATOM 262 CA ASN A 19 -1.728 6.590 3.891 1.00 0.00 C ATOM 263 C ASN A 19 -1.274 7.300 2.614 1.00 0.00 C ATOM 264 O ASN A 19 -1.287 8.528 2.542 1.00 0.00 O ATOM 265 CB ASN A 19 -1.070 7.240 5.110 1.00 0.00 C ATOM 266 CG ASN A 19 -1.931 7.141 6.353 1.00 0.00 C ATOM 267 OD1 ASN A 19 -3.085 7.569 6.359 1.00 0.00 O ATOM 268 ND2 ASN A 19 -1.372 6.576 7.416 1.00 0.00 N ATOM 0 H ASN A 19 -0.520 4.918 4.269 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.811 6.690 3.969 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.109 6.762 5.298 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.868 8.289 4.894 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.902 6.483 8.282 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.412 6.235 7.367 1.00 0.00 H new ATOM 275 N TYR A 20 -0.874 6.522 1.611 1.00 0.00 N ATOM 276 CA TYR A 20 -0.419 7.080 0.345 1.00 0.00 C ATOM 277 C TYR A 20 -0.598 6.071 -0.783 1.00 0.00 C ATOM 278 O TYR A 20 -0.157 4.926 -0.678 1.00 0.00 O ATOM 279 CB TYR A 20 1.047 7.499 0.444 1.00 0.00 C ATOM 280 CG TYR A 20 1.246 8.885 1.014 1.00 0.00 C ATOM 281 CD1 TYR A 20 1.074 10.014 0.223 1.00 0.00 C ATOM 282 CD2 TYR A 20 1.606 9.065 2.344 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.254 11.283 0.742 1.00 0.00 C ATOM 284 CE2 TYR A 20 1.788 10.330 2.869 1.00 0.00 C ATOM 285 CZ TYR A 20 1.610 11.435 2.064 1.00 0.00 C ATOM 286 OH TYR A 20 1.791 12.697 2.583 1.00 0.00 O ATOM 0 H TYR A 20 -0.857 5.503 1.653 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.023 7.960 0.124 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.580 6.780 1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.496 7.456 -0.548 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.795 9.899 -0.814 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.746 8.202 2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.116 12.151 0.114 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.068 10.453 3.905 1.00 0.00 H new ATOM 0 HH TYR A 20 2.039 12.629 3.529 1.00 0.00 H new ATOM 296 N VAL A 21 -1.241 6.500 -1.863 1.00 0.00 N ATOM 297 CA VAL A 21 -1.468 5.628 -3.011 1.00 0.00 C ATOM 298 C VAL A 21 -0.160 5.011 -3.491 1.00 0.00 C ATOM 299 O VAL A 21 -0.141 3.903 -4.025 1.00 0.00 O ATOM 300 CB VAL A 21 -2.127 6.387 -4.179 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.586 5.416 -5.255 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.291 7.230 -3.680 1.00 0.00 C ATOM 0 H VAL A 21 -1.614 7.444 -1.968 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.143 4.839 -2.681 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.386 7.056 -4.617 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.049 5.970 -6.072 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.728 4.861 -5.634 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.311 4.720 -4.832 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.744 7.758 -4.519 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.035 6.584 -3.214 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.930 7.953 -2.948 1.00 0.00 H new ATOM 312 N LYS A 22 0.935 5.736 -3.287 1.00 0.00 N ATOM 313 CA LYS A 22 2.253 5.261 -3.688 1.00 0.00 C ATOM 314 C LYS A 22 2.643 4.031 -2.880 1.00 0.00 C ATOM 315 O LYS A 22 3.235 3.090 -3.408 1.00 0.00 O ATOM 316 CB LYS A 22 3.298 6.363 -3.504 1.00 0.00 C ATOM 317 CG LYS A 22 3.161 7.502 -4.501 1.00 0.00 C ATOM 318 CD LYS A 22 2.374 8.663 -3.914 1.00 0.00 C ATOM 319 CE LYS A 22 2.373 9.863 -4.847 1.00 0.00 C ATOM 320 NZ LYS A 22 2.413 11.149 -4.098 1.00 0.00 N ATOM 0 H LYS A 22 0.935 6.656 -2.846 1.00 0.00 H new ATOM 0 HA LYS A 22 2.213 4.989 -4.743 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.218 6.764 -2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.293 5.928 -3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.151 7.846 -4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.663 7.141 -5.401 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.348 8.349 -3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.805 8.947 -2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.233 9.805 -5.514 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.481 9.835 -5.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.411 11.942 -4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.579 11.217 -3.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.277 11.187 -3.520 1.00 0.00 H new ATOM 334 N THR A 23 2.300 4.044 -1.597 1.00 0.00 N ATOM 335 CA THR A 23 2.611 2.924 -0.720 1.00 0.00 C ATOM 336 C THR A 23 1.795 1.702 -1.114 1.00 0.00 C ATOM 337 O THR A 23 2.302 0.581 -1.129 1.00 0.00 O ATOM 338 CB THR A 23 2.339 3.293 0.739 1.00 0.00 C ATOM 339 OG1 THR A 23 2.375 4.698 0.916 1.00 0.00 O ATOM 340 CG2 THR A 23 3.332 2.683 1.705 1.00 0.00 C ATOM 0 H THR A 23 1.809 4.814 -1.144 1.00 0.00 H new ATOM 0 HA THR A 23 3.670 2.688 -0.826 1.00 0.00 H new ATOM 0 HB THR A 23 1.349 2.893 0.959 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.197 4.914 1.855 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.082 2.984 2.722 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.294 1.596 1.628 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.337 3.029 1.461 1.00 0.00 H new ATOM 348 N TYR A 24 0.531 1.929 -1.450 1.00 0.00 N ATOM 349 CA TYR A 24 -0.347 0.847 -1.864 1.00 0.00 C ATOM 350 C TYR A 24 0.176 0.211 -3.144 1.00 0.00 C ATOM 351 O TYR A 24 -0.005 -0.984 -3.377 1.00 0.00 O ATOM 352 CB TYR A 24 -1.770 1.367 -2.074 1.00 0.00 C ATOM 353 CG TYR A 24 -2.798 0.272 -2.250 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.767 -0.872 -1.462 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.801 0.383 -3.205 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.705 -1.874 -1.621 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.743 -0.614 -3.370 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.691 -1.740 -2.575 1.00 0.00 C ATOM 359 OH TYR A 24 -5.627 -2.736 -2.736 1.00 0.00 O ATOM 0 H TYR A 24 0.094 2.851 -1.443 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.367 0.092 -1.078 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.052 1.984 -1.220 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.786 2.012 -2.952 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.997 -0.980 -0.713 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.845 1.263 -3.829 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.666 -2.758 -1.001 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.516 -0.512 -4.117 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.338 -2.628 -2.070 1.00 0.00 H new ATOM 369 N LEU A 25 0.847 1.017 -3.961 1.00 0.00 N ATOM 370 CA LEU A 25 1.422 0.533 -5.206 1.00 0.00 C ATOM 371 C LEU A 25 2.674 -0.273 -4.907 1.00 0.00 C ATOM 372 O LEU A 25 2.888 -1.350 -5.466 1.00 0.00 O ATOM 373 CB LEU A 25 1.755 1.700 -6.137 1.00 0.00 C ATOM 374 CG LEU A 25 0.556 2.311 -6.864 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.933 3.645 -7.487 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.034 1.353 -7.924 1.00 0.00 C ATOM 0 H LEU A 25 1.005 2.009 -3.781 1.00 0.00 H new ATOM 0 HA LEU A 25 0.693 -0.104 -5.707 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.244 2.481 -5.555 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.475 1.358 -6.880 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.237 2.485 -6.137 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.068 4.065 -8.000 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.260 4.332 -6.706 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.742 3.497 -8.202 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.819 1.802 -8.432 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.822 1.148 -8.649 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.275 0.421 -7.451 1.00 0.00 H new ATOM 388 N ALA A 26 3.495 0.255 -4.007 1.00 0.00 N ATOM 389 CA ALA A 26 4.723 -0.410 -3.610 1.00 0.00 C ATOM 390 C ALA A 26 4.422 -1.770 -2.992 1.00 0.00 C ATOM 391 O ALA A 26 5.211 -2.705 -3.116 1.00 0.00 O ATOM 392 CB ALA A 26 5.506 0.457 -2.636 1.00 0.00 C ATOM 0 H ALA A 26 3.329 1.146 -3.539 1.00 0.00 H new ATOM 0 HA ALA A 26 5.332 -0.566 -4.500 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.424 -0.056 -2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.755 1.405 -3.112 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.902 0.644 -1.748 1.00 0.00 H new ATOM 398 N HIS A 27 3.271 -1.876 -2.329 1.00 0.00 N ATOM 399 CA HIS A 27 2.874 -3.129 -1.699 1.00 0.00 C ATOM 400 C HIS A 27 2.500 -4.167 -2.753 1.00 0.00 C ATOM 401 O HIS A 27 2.940 -5.314 -2.691 1.00 0.00 O ATOM 402 CB HIS A 27 1.698 -2.904 -0.741 1.00 0.00 C ATOM 403 CG HIS A 27 1.071 -4.178 -0.263 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.631 -4.999 0.690 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.079 -4.785 -0.650 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.825 -6.058 0.844 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.227 -5.975 0.054 1.00 0.00 N ATOM 0 H HIS A 27 2.603 -1.114 -2.216 1.00 0.00 H new ATOM 0 HA HIS A 27 3.723 -3.503 -1.127 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.044 -2.332 0.120 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.941 -2.300 -1.241 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.504 -4.831 1.190 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.770 -4.404 -1.388 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.013 -6.874 1.527 1.00 0.00 H new ATOM 415 N LYS A 28 1.682 -3.760 -3.716 1.00 0.00 N ATOM 416 CA LYS A 28 1.249 -4.660 -4.778 1.00 0.00 C ATOM 417 C LYS A 28 2.419 -5.041 -5.681 1.00 0.00 C ATOM 418 O LYS A 28 2.422 -6.110 -6.291 1.00 0.00 O ATOM 419 CB LYS A 28 0.141 -4.008 -5.608 1.00 0.00 C ATOM 420 CG LYS A 28 -0.858 -5.002 -6.176 1.00 0.00 C ATOM 421 CD LYS A 28 -1.835 -4.328 -7.126 1.00 0.00 C ATOM 422 CE LYS A 28 -1.179 -3.995 -8.456 1.00 0.00 C ATOM 423 NZ LYS A 28 -1.068 -5.190 -9.336 1.00 0.00 N ATOM 0 H LYS A 28 1.306 -2.814 -3.784 1.00 0.00 H new ATOM 0 HA LYS A 28 0.861 -5.567 -4.315 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.390 -3.286 -4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.593 -3.451 -6.428 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.326 -5.795 -6.702 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.408 -5.473 -5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.690 -4.982 -7.295 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.217 -3.415 -6.669 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.758 -3.224 -8.963 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.186 -3.582 -8.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.615 -4.920 -10.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.494 -5.917 -8.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.017 -5.569 -9.528 1.00 0.00 H new ATOM 437 N GLN A 29 3.406 -4.155 -5.770 1.00 0.00 N ATOM 438 CA GLN A 29 4.577 -4.397 -6.608 1.00 0.00 C ATOM 439 C GLN A 29 5.641 -5.218 -5.877 1.00 0.00 C ATOM 440 O GLN A 29 6.555 -5.754 -6.504 1.00 0.00 O ATOM 441 CB GLN A 29 5.178 -3.068 -7.068 1.00 0.00 C ATOM 442 CG GLN A 29 5.711 -3.102 -8.492 1.00 0.00 C ATOM 443 CD GLN A 29 4.730 -2.527 -9.495 1.00 0.00 C ATOM 444 OE1 GLN A 29 5.092 -1.696 -10.328 1.00 0.00 O ATOM 445 NE2 GLN A 29 3.479 -2.967 -9.419 1.00 0.00 N ATOM 0 H GLN A 29 3.419 -3.264 -5.273 1.00 0.00 H new ATOM 0 HA GLN A 29 4.247 -4.971 -7.474 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.419 -2.290 -6.991 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.987 -2.791 -6.392 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.645 -2.542 -8.540 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.943 -4.132 -8.765 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.223 -3.657 -8.712 1.00 0.00 H new ATOM 0 HE22 GLN A 29 2.774 -2.615 -10.067 1.00 0.00 H new ATOM 454 N PHE A 30 5.527 -5.313 -4.553 1.00 0.00 N ATOM 455 CA PHE A 30 6.497 -6.066 -3.761 1.00 0.00 C ATOM 456 C PHE A 30 5.856 -7.280 -3.094 1.00 0.00 C ATOM 457 O PHE A 30 6.376 -8.393 -3.177 1.00 0.00 O ATOM 458 CB PHE A 30 7.129 -5.164 -2.699 1.00 0.00 C ATOM 459 CG PHE A 30 8.377 -4.471 -3.166 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.566 -5.169 -3.297 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.359 -3.120 -3.473 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.716 -4.533 -3.725 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.506 -2.478 -3.902 1.00 0.00 C ATOM 464 CZ PHE A 30 10.685 -3.186 -4.029 1.00 0.00 C ATOM 0 H PHE A 30 4.779 -4.882 -4.010 1.00 0.00 H new ATOM 0 HA PHE A 30 7.271 -6.423 -4.441 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.401 -4.414 -2.391 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.363 -5.762 -1.818 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.595 -6.223 -3.062 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.439 -2.562 -3.376 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.637 -5.088 -3.822 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.480 -1.424 -4.137 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.582 -2.687 -4.366 1.00 0.00 H new ATOM 474 N TYR A 31 4.729 -7.060 -2.424 1.00 0.00 N ATOM 475 CA TYR A 31 4.027 -8.138 -1.735 1.00 0.00 C ATOM 476 C TYR A 31 3.299 -9.040 -2.725 1.00 0.00 C ATOM 477 O TYR A 31 3.230 -10.255 -2.537 1.00 0.00 O ATOM 478 CB TYR A 31 3.031 -7.561 -0.727 1.00 0.00 C ATOM 479 CG TYR A 31 2.791 -8.456 0.468 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.668 -8.455 1.546 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.690 -9.301 0.517 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.452 -9.271 2.641 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.468 -10.120 1.609 1.00 0.00 C ATOM 484 CZ TYR A 31 2.352 -10.100 2.667 1.00 0.00 C ATOM 485 OH TYR A 31 2.134 -10.915 3.755 1.00 0.00 O ATOM 0 H TYR A 31 4.283 -6.146 -2.343 1.00 0.00 H new ATOM 0 HA TYR A 31 4.768 -8.737 -1.206 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.397 -6.595 -0.379 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.082 -7.379 -1.231 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.532 -7.807 1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.996 -9.319 -0.311 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.142 -9.259 3.472 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.607 -10.772 1.633 1.00 0.00 H new ATOM 0 HH TYR A 31 1.315 -11.435 3.615 1.00 0.00 H new ATOM 495 N HIS A 32 2.758 -8.441 -3.781 1.00 0.00 N ATOM 496 CA HIS A 32 2.036 -9.194 -4.799 1.00 0.00 C ATOM 497 C HIS A 32 2.786 -9.168 -6.128 1.00 0.00 C ATOM 498 O HIS A 32 2.216 -8.843 -7.169 1.00 0.00 O ATOM 499 CB HIS A 32 0.628 -8.627 -4.980 1.00 0.00 C ATOM 500 CG HIS A 32 -0.195 -8.647 -3.729 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.109 -9.633 -3.424 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.240 -7.766 -2.698 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.669 -9.325 -2.247 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.175 -8.202 -1.765 1.00 0.00 N ATOM 0 H HIS A 32 2.806 -7.437 -3.954 1.00 0.00 H new ATOM 0 HA HIS A 32 1.961 -10.229 -4.466 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.703 -7.600 -5.339 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.113 -9.198 -5.752 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.356 -6.869 -2.615 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.426 -9.919 -1.757 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.427 -7.746 -0.888 1.00 0.00 H new