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= 0.432 USER MOD Set 1.2: A 14 CYS SG : rot -135:sc= 0.503 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.21 K(o=-0.15,f=-2) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.126 K(o=-0.15,f=-2.5) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -1:sc= 0.889 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 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.878 USER MOD Single : A 24 TYR OH : rot 67:sc= 1.09 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.889 2.934 -1.093 1.00 0.00 N ATOM 112 CA LYS A 9 -4.684 2.602 -0.344 1.00 0.00 C ATOM 113 C LYS A 9 -4.975 1.554 0.726 1.00 0.00 C ATOM 114 O LYS A 9 -4.614 1.719 1.890 1.00 0.00 O ATOM 115 CB LYS A 9 -4.108 3.865 0.300 1.00 0.00 C ATOM 116 CG LYS A 9 -4.091 5.074 -0.624 1.00 0.00 C ATOM 117 CD LYS A 9 -4.604 6.322 0.079 1.00 0.00 C ATOM 118 CE LYS A 9 -5.211 7.308 -0.905 1.00 0.00 C ATOM 119 NZ LYS A 9 -6.099 8.293 -0.228 1.00 0.00 N ATOM 0 HA LYS A 9 -3.953 2.185 -1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.692 4.107 1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.091 3.660 0.633 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.075 5.247 -0.979 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.705 4.871 -1.501 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.351 6.041 0.821 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.785 6.800 0.616 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.414 7.837 -1.427 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.780 6.764 -1.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.493 8.948 -0.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.874 7.791 0.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.551 8.830 0.474 1.00 0.00 H new ATOM 133 N TYR A 10 -5.634 0.474 0.321 1.00 0.00 N ATOM 134 CA TYR A 10 -5.977 -0.605 1.241 1.00 0.00 C ATOM 135 C TYR A 10 -6.065 -1.934 0.501 1.00 0.00 C ATOM 136 O TYR A 10 -6.737 -2.039 -0.525 1.00 0.00 O ATOM 137 CB TYR A 10 -7.305 -0.307 1.940 1.00 0.00 C ATOM 138 CG TYR A 10 -7.536 -1.139 3.181 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.781 -2.503 3.091 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.508 -0.560 4.444 1.00 0.00 C ATOM 141 CE1 TYR A 10 -7.993 -3.267 4.224 1.00 0.00 C ATOM 142 CE2 TYR A 10 -7.719 -1.316 5.582 1.00 0.00 C ATOM 143 CZ TYR A 10 -7.962 -2.669 5.466 1.00 0.00 C ATOM 144 OH TYR A 10 -8.172 -3.425 6.595 1.00 0.00 O ATOM 0 H TYR A 10 -5.942 0.322 -0.639 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.190 -0.676 1.992 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.335 0.749 2.210 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.122 -0.480 1.239 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.806 -2.975 2.120 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.318 0.499 4.538 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.182 -4.327 4.136 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.694 -0.850 6.556 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.344 -4.355 6.339 1.00 0.00 H new ATOM 154 N CYS A 11 -5.381 -2.946 1.023 1.00 0.00 N ATOM 155 CA CYS A 11 -5.387 -4.265 0.399 1.00 0.00 C ATOM 156 C CYS A 11 -6.592 -5.084 0.848 1.00 0.00 C ATOM 157 O CYS A 11 -6.827 -5.265 2.042 1.00 0.00 O ATOM 158 CB CYS A 11 -4.095 -5.020 0.713 1.00 0.00 C ATOM 159 SG CYS A 11 -3.822 -6.472 -0.352 1.00 0.00 S ATOM 0 H CYS A 11 -4.818 -2.880 1.871 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.455 -4.117 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.251 -4.338 0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.116 -5.342 1.754 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.100 -7.347 0.284 1.00 0.00 H new ATOM 164 N SER A 12 -7.349 -5.580 -0.126 1.00 0.00 N ATOM 165 CA SER A 12 -8.534 -6.389 0.146 1.00 0.00 C ATOM 166 C SER A 12 -8.174 -7.865 0.315 1.00 0.00 C ATOM 167 O SER A 12 -9.031 -8.738 0.179 1.00 0.00 O ATOM 168 CB SER A 12 -9.553 -6.230 -0.983 1.00 0.00 C ATOM 169 OG SER A 12 -10.879 -6.283 -0.485 1.00 0.00 O ATOM 0 H SER A 12 -7.161 -5.435 -1.118 1.00 0.00 H new ATOM 0 HA SER A 12 -8.971 -6.036 1.080 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.390 -5.280 -1.493 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.407 -7.018 -1.722 1.00 0.00 H new ATOM 0 HG SER A 12 -11.511 -6.177 -1.226 1.00 0.00 H new ATOM 175 N THR A 13 -6.907 -8.139 0.605 1.00 0.00 N ATOM 176 CA THR A 13 -6.444 -9.508 0.782 1.00 0.00 C ATOM 177 C THR A 13 -5.565 -9.630 2.021 1.00 0.00 C ATOM 178 O THR A 13 -5.590 -10.649 2.712 1.00 0.00 O ATOM 179 CB THR A 13 -5.668 -9.968 -0.453 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.459 -9.833 -1.620 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.211 -11.408 -0.370 1.00 0.00 C ATOM 0 H THR A 13 -6.183 -7.430 0.722 1.00 0.00 H new ATOM 0 HA THR A 13 -7.318 -10.146 0.914 1.00 0.00 H new ATOM 0 HB THR A 13 -4.787 -9.327 -0.497 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.945 -10.131 -2.400 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.667 -11.670 -1.278 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.558 -11.533 0.494 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.079 -12.060 -0.266 1.00 0.00 H new ATOM 189 N CYS A 14 -4.789 -8.588 2.300 1.00 0.00 N ATOM 190 CA CYS A 14 -3.907 -8.589 3.462 1.00 0.00 C ATOM 191 C CYS A 14 -4.512 -7.801 4.623 1.00 0.00 C ATOM 192 O CYS A 14 -3.936 -7.745 5.710 1.00 0.00 O ATOM 193 CB CYS A 14 -2.542 -8.005 3.097 1.00 0.00 C ATOM 194 SG CYS A 14 -1.707 -8.864 1.727 1.00 0.00 S ATOM 0 H CYS A 14 -4.752 -7.736 1.741 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.783 -9.624 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.668 -6.956 2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.899 -8.036 3.977 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.460 -9.063 2.035 1.00 0.00 H new ATOM 199 N ASP A 15 -5.672 -7.190 4.392 1.00 0.00 N ATOM 200 CA ASP A 15 -6.340 -6.408 5.424 1.00 0.00 C ATOM 201 C ASP A 15 -5.422 -5.308 5.940 1.00 0.00 C ATOM 202 O ASP A 15 -5.403 -5.002 7.132 1.00 0.00 O ATOM 203 CB ASP A 15 -6.776 -7.316 6.575 1.00 0.00 C ATOM 204 CG ASP A 15 -8.260 -7.208 6.866 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.762 -6.071 6.984 1.00 0.00 O ATOM 206 OD2 ASP A 15 -8.921 -8.262 6.977 1.00 0.00 O ATOM 0 H ASP A 15 -6.166 -7.223 3.500 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.224 -5.943 4.988 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.531 -8.350 6.332 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.213 -7.057 7.472 1.00 0.00 H new ATOM 211 N ILE A 16 -4.662 -4.719 5.027 1.00 0.00 N ATOM 212 CA ILE A 16 -3.733 -3.651 5.374 1.00 0.00 C ATOM 213 C ILE A 16 -4.164 -2.334 4.743 1.00 0.00 C ATOM 214 O ILE A 16 -4.963 -2.315 3.808 1.00 0.00 O ATOM 215 CB ILE A 16 -2.297 -3.979 4.917 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.968 -5.446 5.200 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.298 -3.065 5.611 1.00 0.00 C ATOM 218 CD1 ILE A 16 -1.981 -5.797 6.672 1.00 0.00 C ATOM 0 H ILE A 16 -4.670 -4.963 4.037 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.745 -3.559 6.460 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.229 -3.812 3.842 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.687 -6.078 4.678 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.985 -5.675 4.789 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.289 -3.309 5.278 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.521 -2.027 5.363 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.367 -3.203 6.690 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.739 -6.853 6.797 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.243 -5.191 7.197 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.971 -5.601 7.084 1.00 0.00 H new ATOM 230 N SER A 17 -3.630 -1.234 5.259 1.00 0.00 N ATOM 231 CA SER A 17 -3.964 0.086 4.742 1.00 0.00 C ATOM 232 C SER A 17 -2.704 0.911 4.503 1.00 0.00 C ATOM 233 O SER A 17 -1.638 0.609 5.039 1.00 0.00 O ATOM 234 CB SER A 17 -4.892 0.819 5.712 1.00 0.00 C ATOM 235 OG SER A 17 -5.477 1.954 5.100 1.00 0.00 O ATOM 0 H SER A 17 -2.966 -1.230 6.033 1.00 0.00 H new ATOM 0 HA SER A 17 -4.478 -0.044 3.789 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.675 0.142 6.053 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.331 1.127 6.594 1.00 0.00 H new ATOM 0 HG SER A 17 -6.067 2.404 5.741 1.00 0.00 H new ATOM 241 N PHE A 18 -2.837 1.953 3.691 1.00 0.00 N ATOM 242 CA PHE A 18 -1.723 2.823 3.367 1.00 0.00 C ATOM 243 C PHE A 18 -2.181 4.277 3.315 1.00 0.00 C ATOM 244 O PHE A 18 -3.239 4.584 2.767 1.00 0.00 O ATOM 245 CB PHE A 18 -1.120 2.413 2.026 1.00 0.00 C ATOM 246 CG PHE A 18 -0.508 1.041 2.036 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.702 0.810 2.673 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.146 -0.019 1.412 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.261 -0.454 2.686 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.590 -1.283 1.420 1.00 0.00 C ATOM 251 CZ PHE A 18 0.615 -1.502 2.058 1.00 0.00 C ATOM 0 H PHE A 18 -3.716 2.214 3.243 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.964 2.728 4.144 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.896 2.450 1.262 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.358 3.139 1.742 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.212 1.626 3.164 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.090 0.145 0.913 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.203 -0.623 3.187 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.097 -2.100 0.928 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.052 -2.490 2.066 1.00 0.00 H new ATOM 261 N ASN A 19 -1.384 5.166 3.890 1.00 0.00 N ATOM 262 CA ASN A 19 -1.715 6.588 3.906 1.00 0.00 C ATOM 263 C ASN A 19 -1.220 7.290 2.641 1.00 0.00 C ATOM 264 O ASN A 19 -1.248 8.517 2.552 1.00 0.00 O ATOM 265 CB ASN A 19 -1.112 7.258 5.142 1.00 0.00 C ATOM 266 CG ASN A 19 -2.059 7.247 6.325 1.00 0.00 C ATOM 267 OD1 ASN A 19 -2.876 8.153 6.490 1.00 0.00 O ATOM 268 ND2 ASN A 19 -1.953 6.219 7.158 1.00 0.00 N ATOM 0 H ASN A 19 -0.505 4.931 4.351 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.801 6.676 3.941 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.188 6.747 5.415 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.848 8.288 4.901 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.563 6.158 7.973 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.262 5.490 6.983 1.00 0.00 H new ATOM 275 N TYR A 20 -0.771 6.507 1.662 1.00 0.00 N ATOM 276 CA TYR A 20 -0.276 7.058 0.408 1.00 0.00 C ATOM 277 C TYR A 20 -0.452 6.056 -0.726 1.00 0.00 C ATOM 278 O TYR A 20 0.050 4.934 -0.658 1.00 0.00 O ATOM 279 CB TYR A 20 1.198 7.441 0.542 1.00 0.00 C ATOM 280 CG TYR A 20 1.423 8.727 1.305 1.00 0.00 C ATOM 281 CD1 TYR A 20 1.387 9.957 0.659 1.00 0.00 C ATOM 282 CD2 TYR A 20 1.673 8.711 2.671 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.593 11.134 1.353 1.00 0.00 C ATOM 284 CE2 TYR A 20 1.880 9.884 3.373 1.00 0.00 C ATOM 285 CZ TYR A 20 1.839 11.092 2.709 1.00 0.00 C ATOM 286 OH TYR A 20 2.044 12.262 3.404 1.00 0.00 O ATOM 0 H TYR A 20 -0.741 5.489 1.716 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.855 7.952 0.176 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.730 6.633 1.044 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.631 7.538 -0.453 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.195 9.994 -0.403 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.706 7.766 3.194 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.561 12.082 0.836 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.073 9.854 4.435 1.00 0.00 H new ATOM 0 HH TYR A 20 2.203 12.058 4.349 1.00 0.00 H new ATOM 296 N VAL A 21 -1.167 6.466 -1.769 1.00 0.00 N ATOM 297 CA VAL A 21 -1.406 5.599 -2.918 1.00 0.00 C ATOM 298 C VAL A 21 -0.103 4.984 -3.419 1.00 0.00 C ATOM 299 O VAL A 21 -0.096 3.887 -3.977 1.00 0.00 O ATOM 300 CB VAL A 21 -2.077 6.363 -4.076 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.544 5.396 -5.153 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.241 7.199 -3.563 1.00 0.00 C ATOM 0 H VAL A 21 -1.590 7.391 -1.842 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.077 4.808 -2.581 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.341 7.036 -4.516 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.015 5.953 -5.963 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.688 4.844 -5.542 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.263 4.697 -4.727 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.702 7.731 -4.395 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.979 6.547 -3.096 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.877 7.919 -2.830 1.00 0.00 H new ATOM 312 N LYS A 22 1.000 5.695 -3.204 1.00 0.00 N ATOM 313 CA LYS A 22 2.310 5.217 -3.622 1.00 0.00 C ATOM 314 C LYS A 22 2.692 3.964 -2.847 1.00 0.00 C ATOM 315 O LYS A 22 3.270 3.029 -3.402 1.00 0.00 O ATOM 316 CB LYS A 22 3.367 6.304 -3.417 1.00 0.00 C ATOM 317 CG LYS A 22 3.020 7.624 -4.086 1.00 0.00 C ATOM 318 CD LYS A 22 3.813 8.775 -3.489 1.00 0.00 C ATOM 319 CE LYS A 22 4.021 9.891 -4.500 1.00 0.00 C ATOM 320 NZ LYS A 22 5.151 9.598 -5.426 1.00 0.00 N ATOM 0 H LYS A 22 1.011 6.604 -2.742 1.00 0.00 H new ATOM 0 HA LYS A 22 2.262 4.971 -4.683 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.501 6.472 -2.348 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.321 5.949 -3.806 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.223 7.556 -5.155 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.953 7.820 -3.976 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.289 9.166 -2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.780 8.411 -3.143 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.107 10.034 -5.076 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.216 10.826 -3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.260 10.383 -6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.028 9.487 -4.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.954 8.720 -5.947 1.00 0.00 H new ATOM 334 N THR A 23 2.358 3.948 -1.561 1.00 0.00 N ATOM 335 CA THR A 23 2.662 2.802 -0.716 1.00 0.00 C ATOM 336 C THR A 23 1.797 1.613 -1.106 1.00 0.00 C ATOM 337 O THR A 23 2.266 0.476 -1.144 1.00 0.00 O ATOM 338 CB THR A 23 2.451 3.150 0.759 1.00 0.00 C ATOM 339 OG1 THR A 23 2.530 4.549 0.959 1.00 0.00 O ATOM 340 CG2 THR A 23 3.461 2.496 1.677 1.00 0.00 C ATOM 0 H THR A 23 1.879 4.712 -1.084 1.00 0.00 H new ATOM 0 HA THR A 23 3.709 2.536 -0.862 1.00 0.00 H new ATOM 0 HB THR A 23 1.460 2.771 1.008 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.391 4.752 1.908 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.255 2.784 2.708 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.391 1.412 1.582 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.465 2.820 1.403 1.00 0.00 H new ATOM 348 N TYR A 24 0.535 1.887 -1.412 1.00 0.00 N ATOM 349 CA TYR A 24 -0.389 0.841 -1.820 1.00 0.00 C ATOM 350 C TYR A 24 0.081 0.213 -3.122 1.00 0.00 C ATOM 351 O TYR A 24 -0.136 -0.973 -3.370 1.00 0.00 O ATOM 352 CB TYR A 24 -1.796 1.409 -1.988 1.00 0.00 C ATOM 353 CG TYR A 24 -2.848 0.356 -2.252 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.876 -0.824 -1.519 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.813 0.541 -3.234 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.835 -1.789 -1.757 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.776 -0.420 -3.478 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.782 -1.583 -2.738 1.00 0.00 C ATOM 359 OH TYR A 24 -5.740 -2.542 -2.977 1.00 0.00 O ATOM 0 H TYR A 24 0.130 2.823 -1.385 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.415 0.075 -1.045 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.065 1.961 -1.088 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.794 2.123 -2.812 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.136 -0.989 -0.750 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.811 1.451 -3.816 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.843 -2.700 -1.178 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.520 -0.261 -4.244 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.338 -2.607 -2.204 1.00 0.00 H new ATOM 369 N LEU A 25 0.746 1.018 -3.945 1.00 0.00 N ATOM 370 CA LEU A 25 1.273 0.543 -5.215 1.00 0.00 C ATOM 371 C LEU A 25 2.515 -0.298 -4.973 1.00 0.00 C ATOM 372 O LEU A 25 2.694 -1.358 -5.573 1.00 0.00 O ATOM 373 CB LEU A 25 1.603 1.722 -6.133 1.00 0.00 C ATOM 374 CG LEU A 25 0.427 2.253 -6.954 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.668 3.699 -7.359 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.202 1.384 -8.183 1.00 0.00 C ATOM 0 H LEU A 25 0.932 2.002 -3.753 1.00 0.00 H new ATOM 0 HA LEU A 25 0.516 -0.070 -5.703 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.999 2.536 -5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.396 1.419 -6.817 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.470 2.216 -6.336 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.179 4.059 -7.942 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.781 4.313 -6.466 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.575 3.762 -7.960 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.638 1.775 -8.756 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.099 1.391 -8.803 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.016 0.362 -7.871 1.00 0.00 H new ATOM 388 N ALA A 26 3.369 0.186 -4.078 1.00 0.00 N ATOM 389 CA ALA A 26 4.594 -0.512 -3.735 1.00 0.00 C ATOM 390 C ALA A 26 4.290 -1.864 -3.100 1.00 0.00 C ATOM 391 O ALA A 26 5.069 -2.808 -3.230 1.00 0.00 O ATOM 392 CB ALA A 26 5.442 0.337 -2.799 1.00 0.00 C ATOM 0 H ALA A 26 3.231 1.064 -3.577 1.00 0.00 H new ATOM 0 HA ALA A 26 5.155 -0.687 -4.653 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.358 -0.200 -2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.694 1.277 -3.289 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.882 0.542 -1.886 1.00 0.00 H new ATOM 398 N HIS A 27 3.155 -1.953 -2.410 1.00 0.00 N ATOM 399 CA HIS A 27 2.761 -3.197 -1.759 1.00 0.00 C ATOM 400 C HIS A 27 2.349 -4.245 -2.793 1.00 0.00 C ATOM 401 O HIS A 27 2.677 -5.423 -2.658 1.00 0.00 O ATOM 402 CB HIS A 27 1.612 -2.951 -0.775 1.00 0.00 C ATOM 403 CG HIS A 27 0.989 -4.213 -0.261 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.532 -4.984 0.741 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.140 -4.851 -0.656 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.737 -6.048 0.916 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.292 -6.014 0.093 1.00 0.00 N ATOM 0 H HIS A 27 2.497 -1.183 -2.288 1.00 0.00 H new ATOM 0 HA HIS A 27 3.622 -3.574 -1.207 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.984 -2.368 0.068 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.846 -2.350 -1.265 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.387 -4.782 1.258 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.814 -4.511 -1.429 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.916 -6.832 1.637 1.00 0.00 H new ATOM 415 N LYS A 28 1.626 -3.811 -3.817 1.00 0.00 N ATOM 416 CA LYS A 28 1.169 -4.716 -4.866 1.00 0.00 C ATOM 417 C LYS A 28 2.320 -5.115 -5.783 1.00 0.00 C ATOM 418 O LYS A 28 2.373 -6.244 -6.273 1.00 0.00 O ATOM 419 CB LYS A 28 0.054 -4.061 -5.683 1.00 0.00 C ATOM 420 CG LYS A 28 -1.005 -5.041 -6.162 1.00 0.00 C ATOM 421 CD LYS A 28 -2.369 -4.377 -6.268 1.00 0.00 C ATOM 422 CE LYS A 28 -2.356 -3.239 -7.276 1.00 0.00 C ATOM 423 NZ LYS A 28 -3.727 -2.726 -7.552 1.00 0.00 N ATOM 0 H LYS A 28 1.343 -2.839 -3.945 1.00 0.00 H new ATOM 0 HA LYS A 28 0.781 -5.616 -4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.423 -3.290 -5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.493 -3.562 -6.547 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.718 -5.443 -7.134 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.061 -5.883 -5.473 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.113 -5.117 -6.562 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.667 -3.996 -5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.734 -2.427 -6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.903 -3.583 -8.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.675 -1.951 -8.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.314 -3.494 -7.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.150 -2.374 -6.670 1.00 0.00 H new ATOM 437 N GLN A 29 3.236 -4.183 -6.014 1.00 0.00 N ATOM 438 CA GLN A 29 4.384 -4.437 -6.879 1.00 0.00 C ATOM 439 C GLN A 29 5.531 -5.100 -6.115 1.00 0.00 C ATOM 440 O GLN A 29 6.487 -5.585 -6.722 1.00 0.00 O ATOM 441 CB GLN A 29 4.868 -3.130 -7.510 1.00 0.00 C ATOM 442 CG GLN A 29 5.238 -3.264 -8.978 1.00 0.00 C ATOM 443 CD GLN A 29 4.022 -3.324 -9.883 1.00 0.00 C ATOM 444 OE1 GLN A 29 3.260 -2.363 -9.983 1.00 0.00 O ATOM 445 NE2 GLN A 29 3.835 -4.460 -10.546 1.00 0.00 N ATOM 0 H GLN A 29 3.208 -3.245 -5.615 1.00 0.00 H new ATOM 0 HA GLN A 29 4.061 -5.123 -7.663 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.087 -2.376 -7.408 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.735 -2.768 -6.957 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.862 -2.420 -9.270 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.835 -4.165 -9.118 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.493 -5.231 -10.432 1.00 0.00 H new ATOM 0 HE22 GLN A 29 3.033 -4.561 -11.169 1.00 0.00 H new ATOM 454 N PHE A 30 5.442 -5.115 -4.787 1.00 0.00 N ATOM 455 CA PHE A 30 6.486 -5.716 -3.962 1.00 0.00 C ATOM 456 C PHE A 30 5.967 -6.937 -3.206 1.00 0.00 C ATOM 457 O PHE A 30 6.580 -8.004 -3.238 1.00 0.00 O ATOM 458 CB PHE A 30 7.035 -4.688 -2.972 1.00 0.00 C ATOM 459 CG PHE A 30 8.399 -5.035 -2.442 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.576 -6.131 -1.615 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.501 -4.263 -2.773 1.00 0.00 C ATOM 462 CE1 PHE A 30 9.828 -6.452 -1.126 1.00 0.00 C ATOM 463 CE2 PHE A 30 10.756 -4.579 -2.287 1.00 0.00 C ATOM 464 CZ PHE A 30 10.920 -5.675 -1.463 1.00 0.00 C ATOM 0 H PHE A 30 4.662 -4.720 -4.262 1.00 0.00 H new ATOM 0 HA PHE A 30 7.286 -6.043 -4.626 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.080 -3.714 -3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.342 -4.594 -2.136 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.726 -6.742 -1.349 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.378 -3.405 -3.418 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.953 -7.309 -0.481 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.607 -3.969 -2.551 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.900 -5.924 -1.083 1.00 0.00 H new ATOM 474 N TYR A 31 4.839 -6.772 -2.521 1.00 0.00 N ATOM 475 CA TYR A 31 4.248 -7.861 -1.751 1.00 0.00 C ATOM 476 C TYR A 31 3.577 -8.882 -2.667 1.00 0.00 C ATOM 477 O TYR A 31 3.730 -10.089 -2.483 1.00 0.00 O ATOM 478 CB TYR A 31 3.230 -7.311 -0.751 1.00 0.00 C ATOM 479 CG TYR A 31 3.085 -8.158 0.493 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.987 -8.045 1.544 1.00 0.00 C ATOM 481 CD2 TYR A 31 2.045 -9.071 0.618 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.858 -8.817 2.682 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.908 -9.846 1.753 1.00 0.00 C ATOM 484 CZ TYR A 31 2.817 -9.716 2.783 1.00 0.00 C ATOM 485 OH TYR A 31 2.685 -10.486 3.914 1.00 0.00 O ATOM 0 H TYR A 31 4.317 -5.896 -2.484 1.00 0.00 H new ATOM 0 HA TYR A 31 5.050 -8.362 -1.208 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.526 -6.303 -0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.259 -7.230 -1.241 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.803 -7.341 1.470 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.332 -9.176 -0.186 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.569 -8.717 3.489 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.093 -10.550 1.834 1.00 0.00 H new ATOM 0 HH TYR A 31 1.900 -11.066 3.825 1.00 0.00 H new ATOM 495 N HIS A 32 2.833 -8.389 -3.652 1.00 0.00 N ATOM 496 CA HIS A 32 2.141 -9.261 -4.593 1.00 0.00 C ATOM 497 C HIS A 32 2.910 -9.364 -5.906 1.00 0.00 C ATOM 498 O HIS A 32 2.328 -9.272 -6.988 1.00 0.00 O ATOM 499 CB HIS A 32 0.725 -8.744 -4.853 1.00 0.00 C ATOM 500 CG HIS A 32 -0.146 -8.740 -3.635 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.086 -9.708 -3.357 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.210 -7.851 -2.611 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.682 -9.383 -2.200 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.185 -8.266 -1.708 1.00 0.00 N ATOM 0 H HIS A 32 2.694 -7.392 -3.819 1.00 0.00 H new ATOM 0 HA HIS A 32 2.080 -10.256 -4.152 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.785 -7.731 -5.250 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.258 -9.360 -5.621 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.398 -6.964 -2.513 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.466 -9.961 -1.733 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.459 -7.801 -0.843 1.00 0.00 H new