USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=13 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 -148:sc= 0.341 USER MOD Set 1.2: A 14 CYS SG : rot -130:sc= 1.14 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -2.54 K(o=-0.98,f=-2.9) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.0768 K(o=-0.98,f=-3.4) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.103) 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= -0.173 K(o=-0.17,f=-1.7!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 153:sc= -0.194 (180deg=-0.954) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.856 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 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=-0.2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.991 2.808 -1.277 1.00 0.00 N ATOM 112 CA LYS A 9 -4.776 2.539 -0.516 1.00 0.00 C ATOM 113 C LYS A 9 -5.054 1.550 0.614 1.00 0.00 C ATOM 114 O LYS A 9 -4.715 1.801 1.770 1.00 0.00 O ATOM 115 CB LYS A 9 -4.213 3.843 0.054 1.00 0.00 C ATOM 116 CG LYS A 9 -3.880 4.881 -1.006 1.00 0.00 C ATOM 117 CD LYS A 9 -4.374 6.263 -0.610 1.00 0.00 C ATOM 118 CE LYS A 9 -3.455 6.912 0.413 1.00 0.00 C ATOM 119 NZ LYS A 9 -4.171 7.921 1.242 1.00 0.00 N ATOM 0 HA LYS A 9 -4.040 2.097 -1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.937 4.267 0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.313 3.620 0.627 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.802 4.910 -1.161 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.331 4.591 -1.955 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.438 6.895 -1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.381 6.187 -0.199 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.033 6.144 1.061 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.621 7.390 -0.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.478 8.514 1.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.761 8.519 0.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.775 7.435 1.935 1.00 0.00 H new ATOM 133 N TYR A 10 -5.676 0.427 0.270 1.00 0.00 N ATOM 134 CA TYR A 10 -6.002 -0.601 1.252 1.00 0.00 C ATOM 135 C TYR A 10 -6.125 -1.965 0.581 1.00 0.00 C ATOM 136 O TYR A 10 -6.765 -2.097 -0.462 1.00 0.00 O ATOM 137 CB TYR A 10 -7.309 -0.249 1.972 1.00 0.00 C ATOM 138 CG TYR A 10 -7.807 -1.330 2.906 1.00 0.00 C ATOM 139 CD1 TYR A 10 -8.432 -2.469 2.412 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.652 -1.212 4.281 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.889 -3.458 3.262 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.106 -2.196 5.138 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.723 -3.317 4.624 1.00 0.00 C ATOM 144 OH TYR A 10 -9.177 -4.299 5.473 1.00 0.00 O ATOM 0 H TYR A 10 -5.965 0.205 -0.683 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.195 -0.646 1.984 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.163 0.669 2.541 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.078 -0.044 1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.563 -2.583 1.346 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.168 -0.336 4.687 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.373 -4.337 2.862 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.978 -2.088 6.205 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.981 -4.047 6.399 1.00 0.00 H new ATOM 154 N CYS A 11 -5.513 -2.978 1.185 1.00 0.00 N ATOM 155 CA CYS A 11 -5.566 -4.329 0.635 1.00 0.00 C ATOM 156 C CYS A 11 -6.639 -5.161 1.325 1.00 0.00 C ATOM 157 O CYS A 11 -6.624 -5.326 2.545 1.00 0.00 O ATOM 158 CB CYS A 11 -4.212 -5.030 0.765 1.00 0.00 C ATOM 159 SG CYS A 11 -3.987 -6.412 -0.400 1.00 0.00 S ATOM 0 H CYS A 11 -4.978 -2.891 2.049 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.816 -4.238 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.418 -4.300 0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.103 -5.403 1.783 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.240 -7.324 0.148 1.00 0.00 H new ATOM 164 N SER A 12 -7.561 -5.692 0.533 1.00 0.00 N ATOM 165 CA SER A 12 -8.636 -6.521 1.063 1.00 0.00 C ATOM 166 C SER A 12 -8.141 -7.940 1.320 1.00 0.00 C ATOM 167 O SER A 12 -8.710 -8.669 2.133 1.00 0.00 O ATOM 168 CB SER A 12 -9.817 -6.546 0.089 1.00 0.00 C ATOM 169 OG SER A 12 -10.974 -7.083 0.706 1.00 0.00 O ATOM 0 H SER A 12 -7.586 -5.564 -0.479 1.00 0.00 H new ATOM 0 HA SER A 12 -8.967 -6.091 2.008 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.024 -5.535 -0.263 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.558 -7.141 -0.787 1.00 0.00 H new ATOM 0 HG SER A 12 -11.715 -7.087 0.064 1.00 0.00 H new ATOM 175 N THR A 13 -7.075 -8.326 0.623 1.00 0.00 N ATOM 176 CA THR A 13 -6.500 -9.654 0.774 1.00 0.00 C ATOM 177 C THR A 13 -5.617 -9.729 2.015 1.00 0.00 C ATOM 178 O THR A 13 -5.648 -10.717 2.750 1.00 0.00 O ATOM 179 CB THR A 13 -5.687 -10.025 -0.467 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.335 -9.575 -1.644 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.459 -11.514 -0.610 1.00 0.00 C ATOM 0 H THR A 13 -6.593 -7.734 -0.053 1.00 0.00 H new ATOM 0 HA THR A 13 -7.319 -10.364 0.890 1.00 0.00 H new ATOM 0 HB THR A 13 -4.721 -9.537 -0.336 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.799 -9.820 -2.427 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.876 -11.708 -1.510 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.917 -11.884 0.260 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.420 -12.024 -0.683 1.00 0.00 H new ATOM 189 N CYS A 14 -4.829 -8.681 2.247 1.00 0.00 N ATOM 190 CA CYS A 14 -3.941 -8.643 3.404 1.00 0.00 C ATOM 191 C CYS A 14 -4.537 -7.812 4.539 1.00 0.00 C ATOM 192 O CYS A 14 -3.933 -7.681 5.603 1.00 0.00 O ATOM 193 CB CYS A 14 -2.580 -8.073 3.008 1.00 0.00 C ATOM 194 SG CYS A 14 -1.823 -8.893 1.569 1.00 0.00 S ATOM 0 H CYS A 14 -4.788 -7.853 1.653 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.817 -9.666 3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.692 -7.011 2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.902 -8.155 3.858 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.595 -9.214 1.849 1.00 0.00 H new ATOM 199 N ASP A 15 -5.722 -7.251 4.310 1.00 0.00 N ATOM 200 CA ASP A 15 -6.390 -6.436 5.315 1.00 0.00 C ATOM 201 C ASP A 15 -5.458 -5.349 5.841 1.00 0.00 C ATOM 202 O ASP A 15 -5.427 -5.067 7.039 1.00 0.00 O ATOM 203 CB ASP A 15 -6.876 -7.315 6.465 1.00 0.00 C ATOM 204 CG ASP A 15 -7.893 -8.347 6.015 1.00 0.00 C ATOM 205 OD1 ASP A 15 -9.068 -7.975 5.817 1.00 0.00 O ATOM 206 OD2 ASP A 15 -7.511 -9.526 5.860 1.00 0.00 O ATOM 0 H ASP A 15 -6.238 -7.348 3.435 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.249 -5.953 4.849 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.023 -7.822 6.916 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.318 -6.686 7.238 1.00 0.00 H new ATOM 211 N ILE A 16 -4.700 -4.743 4.934 1.00 0.00 N ATOM 212 CA ILE A 16 -3.764 -3.688 5.298 1.00 0.00 C ATOM 213 C ILE A 16 -4.221 -2.346 4.741 1.00 0.00 C ATOM 214 O ILE A 16 -5.055 -2.291 3.838 1.00 0.00 O ATOM 215 CB ILE A 16 -2.343 -3.988 4.782 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.999 -5.465 4.993 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.325 -3.099 5.483 1.00 0.00 C ATOM 218 CD1 ILE A 16 -1.929 -5.869 6.449 1.00 0.00 C ATOM 0 H ILE A 16 -4.716 -4.966 3.939 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.740 -3.645 6.387 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.310 -3.775 3.714 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.746 -6.079 4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.041 -5.677 4.519 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.327 -3.323 5.108 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.560 -2.053 5.287 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.359 -3.284 6.557 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.681 -6.928 6.521 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.162 -5.281 6.953 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.894 -5.689 6.923 1.00 0.00 H new ATOM 230 N SER A 17 -3.673 -1.265 5.282 1.00 0.00 N ATOM 231 CA SER A 17 -4.031 0.074 4.834 1.00 0.00 C ATOM 232 C SER A 17 -2.787 0.885 4.489 1.00 0.00 C ATOM 233 O SER A 17 -1.694 0.611 4.982 1.00 0.00 O ATOM 234 CB SER A 17 -4.844 0.796 5.912 1.00 0.00 C ATOM 235 OG SER A 17 -4.700 0.162 7.171 1.00 0.00 O ATOM 0 H SER A 17 -2.980 -1.290 6.030 1.00 0.00 H new ATOM 0 HA SER A 17 -4.639 -0.023 3.934 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.517 1.833 5.984 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.896 0.812 5.628 1.00 0.00 H new ATOM 0 HG SER A 17 -5.228 0.644 7.842 1.00 0.00 H new ATOM 241 N PHE A 18 -2.965 1.888 3.635 1.00 0.00 N ATOM 242 CA PHE A 18 -1.871 2.744 3.215 1.00 0.00 C ATOM 243 C PHE A 18 -2.324 4.200 3.162 1.00 0.00 C ATOM 244 O PHE A 18 -3.376 4.513 2.605 1.00 0.00 O ATOM 245 CB PHE A 18 -1.362 2.301 1.845 1.00 0.00 C ATOM 246 CG PHE A 18 -0.689 0.959 1.861 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.542 0.791 2.477 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.290 -0.137 1.264 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.159 -0.446 2.496 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.678 -1.376 1.279 1.00 0.00 C ATOM 251 CZ PHE A 18 0.547 -1.530 1.895 1.00 0.00 C ATOM 0 H PHE A 18 -3.866 2.126 3.220 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.061 2.660 3.940 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.199 2.270 1.148 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.661 3.046 1.469 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.024 1.636 2.947 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.249 -0.022 0.781 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.117 -0.565 2.979 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.158 -2.222 0.809 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.028 -2.497 1.908 1.00 0.00 H new ATOM 261 N ASN A 19 -1.528 5.085 3.749 1.00 0.00 N ATOM 262 CA ASN A 19 -1.854 6.508 3.769 1.00 0.00 C ATOM 263 C ASN A 19 -1.251 7.233 2.568 1.00 0.00 C ATOM 264 O ASN A 19 -1.205 8.463 2.536 1.00 0.00 O ATOM 265 CB ASN A 19 -1.357 7.146 5.067 1.00 0.00 C ATOM 266 CG ASN A 19 -2.398 7.106 6.167 1.00 0.00 C ATOM 267 OD1 ASN A 19 -3.600 7.137 5.903 1.00 0.00 O ATOM 268 ND2 ASN A 19 -1.941 7.038 7.412 1.00 0.00 N ATOM 0 H ASN A 19 -0.654 4.845 4.217 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.938 6.603 3.713 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.458 6.628 5.402 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.075 8.181 4.875 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.595 7.009 8.194 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.936 7.014 7.586 1.00 0.00 H new ATOM 275 N TYR A 20 -0.790 6.469 1.581 1.00 0.00 N ATOM 276 CA TYR A 20 -0.195 7.046 0.385 1.00 0.00 C ATOM 277 C TYR A 20 -0.315 6.088 -0.795 1.00 0.00 C ATOM 278 O TYR A 20 0.139 4.946 -0.726 1.00 0.00 O ATOM 279 CB TYR A 20 1.274 7.386 0.635 1.00 0.00 C ATOM 280 CG TYR A 20 1.476 8.641 1.454 1.00 0.00 C ATOM 281 CD1 TYR A 20 1.442 9.895 0.858 1.00 0.00 C ATOM 282 CD2 TYR A 20 1.700 8.572 2.823 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.626 11.045 1.602 1.00 0.00 C ATOM 284 CE2 TYR A 20 1.884 9.716 3.575 1.00 0.00 C ATOM 285 CZ TYR A 20 1.847 10.950 2.960 1.00 0.00 C ATOM 286 OH TYR A 20 2.030 12.092 3.705 1.00 0.00 O ATOM 0 H TYR A 20 -0.818 5.449 1.588 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.735 7.961 0.144 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.750 6.549 1.146 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.779 7.503 -0.324 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.269 9.973 -0.205 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.731 7.607 3.308 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.597 12.012 1.123 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.056 9.645 4.639 1.00 0.00 H new ATOM 0 HH TYR A 20 2.173 11.851 4.644 1.00 0.00 H new ATOM 296 N VAL A 21 -0.926 6.560 -1.877 1.00 0.00 N ATOM 297 CA VAL A 21 -1.104 5.744 -3.074 1.00 0.00 C ATOM 298 C VAL A 21 0.207 5.081 -3.486 1.00 0.00 C ATOM 299 O VAL A 21 0.211 3.998 -4.071 1.00 0.00 O ATOM 300 CB VAL A 21 -1.637 6.581 -4.251 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.957 5.690 -5.442 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.861 7.377 -3.829 1.00 0.00 C ATOM 0 H VAL A 21 -1.306 7.504 -1.950 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.835 4.974 -2.827 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.860 7.284 -4.552 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.332 6.301 -6.263 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.054 5.170 -5.760 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.715 4.960 -5.157 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.223 7.962 -4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.643 6.694 -3.499 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.595 8.047 -3.011 1.00 0.00 H new ATOM 312 N LYS A 22 1.319 5.737 -3.170 1.00 0.00 N ATOM 313 CA LYS A 22 2.636 5.210 -3.501 1.00 0.00 C ATOM 314 C LYS A 22 2.908 3.924 -2.732 1.00 0.00 C ATOM 315 O LYS A 22 3.572 3.017 -3.234 1.00 0.00 O ATOM 316 CB LYS A 22 3.720 6.247 -3.198 1.00 0.00 C ATOM 317 CG LYS A 22 3.881 6.549 -1.717 1.00 0.00 C ATOM 318 CD LYS A 22 4.103 8.033 -1.470 1.00 0.00 C ATOM 319 CE LYS A 22 4.837 8.276 -0.161 1.00 0.00 C ATOM 320 NZ LYS A 22 6.158 7.590 -0.129 1.00 0.00 N ATOM 0 H LYS A 22 1.333 6.634 -2.685 1.00 0.00 H new ATOM 0 HA LYS A 22 2.656 4.986 -4.568 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.672 5.891 -3.592 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.483 7.172 -3.724 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.992 6.219 -1.179 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.723 5.983 -1.319 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.676 8.458 -2.294 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.142 8.547 -1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.981 9.347 -0.019 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.225 7.924 0.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.801 8.104 0.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.035 6.616 0.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.562 7.570 -1.087 1.00 0.00 H new ATOM 334 N THR A 23 2.390 3.851 -1.510 1.00 0.00 N ATOM 335 CA THR A 23 2.578 2.671 -0.678 1.00 0.00 C ATOM 336 C THR A 23 1.726 1.520 -1.188 1.00 0.00 C ATOM 337 O THR A 23 2.167 0.371 -1.213 1.00 0.00 O ATOM 338 CB THR A 23 2.232 2.981 0.779 1.00 0.00 C ATOM 339 OG1 THR A 23 2.316 4.373 1.030 1.00 0.00 O ATOM 340 CG2 THR A 23 3.135 2.280 1.771 1.00 0.00 C ATOM 0 H THR A 23 1.839 4.592 -1.077 1.00 0.00 H new ATOM 0 HA THR A 23 3.627 2.378 -0.730 1.00 0.00 H new ATOM 0 HB THR A 23 1.214 2.616 0.918 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.089 4.551 1.967 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.835 2.543 2.785 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.054 1.201 1.637 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.167 2.590 1.606 1.00 0.00 H new ATOM 348 N TYR A 24 0.507 1.836 -1.609 1.00 0.00 N ATOM 349 CA TYR A 24 -0.395 0.825 -2.137 1.00 0.00 C ATOM 350 C TYR A 24 0.188 0.225 -3.407 1.00 0.00 C ATOM 351 O TYR A 24 -0.028 -0.949 -3.711 1.00 0.00 O ATOM 352 CB TYR A 24 -1.769 1.432 -2.423 1.00 0.00 C ATOM 353 CG TYR A 24 -2.811 0.413 -2.824 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.127 -0.651 -1.988 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.478 0.515 -4.038 1.00 0.00 C ATOM 356 CE1 TYR A 24 -4.078 -1.585 -2.352 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.431 -0.414 -4.408 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.727 -1.463 -3.562 1.00 0.00 C ATOM 359 OH TYR A 24 -5.675 -2.390 -3.927 1.00 0.00 O ATOM 0 H TYR A 24 0.123 2.781 -1.594 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.514 0.037 -1.393 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.114 1.962 -1.535 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.672 2.171 -3.218 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.621 -0.749 -1.039 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.248 1.334 -4.703 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.312 -2.407 -1.691 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.942 -0.320 -5.355 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.037 -2.158 -4.808 1.00 0.00 H new ATOM 369 N LEU A 25 0.944 1.038 -4.135 1.00 0.00 N ATOM 370 CA LEU A 25 1.582 0.590 -5.364 1.00 0.00 C ATOM 371 C LEU A 25 2.783 -0.283 -5.031 1.00 0.00 C ATOM 372 O LEU A 25 3.000 -1.326 -5.646 1.00 0.00 O ATOM 373 CB LEU A 25 2.021 1.789 -6.208 1.00 0.00 C ATOM 374 CG LEU A 25 0.899 2.477 -6.987 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.192 3.961 -7.144 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.713 1.821 -8.346 1.00 0.00 C ATOM 0 H LEU A 25 1.130 2.012 -3.894 1.00 0.00 H new ATOM 0 HA LEU A 25 0.864 0.007 -5.941 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.491 2.523 -5.553 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.783 1.458 -6.914 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.028 2.368 -6.425 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.383 4.435 -7.701 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.273 4.422 -6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.130 4.092 -7.684 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.089 2.324 -8.886 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.638 1.898 -8.917 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.457 0.770 -8.211 1.00 0.00 H new ATOM 388 N ALA A 26 3.554 0.156 -4.043 1.00 0.00 N ATOM 389 CA ALA A 26 4.731 -0.576 -3.609 1.00 0.00 C ATOM 390 C ALA A 26 4.346 -1.928 -3.022 1.00 0.00 C ATOM 391 O ALA A 26 5.107 -2.890 -3.111 1.00 0.00 O ATOM 392 CB ALA A 26 5.515 0.241 -2.593 1.00 0.00 C ATOM 0 H ALA A 26 3.382 1.019 -3.527 1.00 0.00 H new ATOM 0 HA ALA A 26 5.363 -0.753 -4.479 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.395 -0.319 -2.276 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.828 1.182 -3.046 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.885 0.447 -1.728 1.00 0.00 H new ATOM 398 N HIS A 27 3.159 -1.999 -2.421 1.00 0.00 N ATOM 399 CA HIS A 27 2.688 -3.242 -1.824 1.00 0.00 C ATOM 400 C HIS A 27 2.304 -4.252 -2.903 1.00 0.00 C ATOM 401 O HIS A 27 2.586 -5.443 -2.778 1.00 0.00 O ATOM 402 CB HIS A 27 1.493 -2.980 -0.902 1.00 0.00 C ATOM 403 CG HIS A 27 0.855 -4.234 -0.389 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.389 -5.012 0.614 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.281 -4.861 -0.784 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.580 -6.066 0.790 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.448 -6.019 -0.034 1.00 0.00 N ATOM 0 H HIS A 27 2.512 -1.215 -2.336 1.00 0.00 H new ATOM 0 HA HIS A 27 3.503 -3.659 -1.232 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.821 -2.375 -0.057 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.748 -2.396 -1.442 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.247 -4.820 1.131 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.950 -4.515 -1.558 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.748 -6.851 1.512 1.00 0.00 H new ATOM 415 N LYS A 28 1.657 -3.771 -3.958 1.00 0.00 N ATOM 416 CA LYS A 28 1.237 -4.637 -5.052 1.00 0.00 C ATOM 417 C LYS A 28 2.434 -5.083 -5.885 1.00 0.00 C ATOM 418 O LYS A 28 2.463 -6.199 -6.402 1.00 0.00 O ATOM 419 CB LYS A 28 0.222 -3.916 -5.940 1.00 0.00 C ATOM 420 CG LYS A 28 -0.830 -4.837 -6.535 1.00 0.00 C ATOM 421 CD LYS A 28 -2.018 -4.055 -7.071 1.00 0.00 C ATOM 422 CE LYS A 28 -2.831 -4.881 -8.054 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.442 -4.607 -9.465 1.00 0.00 N ATOM 0 H LYS A 28 1.412 -2.788 -4.079 1.00 0.00 H new ATOM 0 HA LYS A 28 0.768 -5.522 -4.622 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.274 -3.142 -5.355 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.752 -3.414 -6.749 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.387 -5.425 -7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.170 -5.541 -5.776 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.654 -3.744 -6.242 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.666 -3.147 -7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.693 -5.941 -7.839 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.891 -4.664 -7.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.020 -5.190 -10.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.597 -3.601 -9.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.437 -4.838 -9.599 1.00 0.00 H new ATOM 437 N GLN A 29 3.418 -4.199 -6.014 1.00 0.00 N ATOM 438 CA GLN A 29 4.618 -4.499 -6.790 1.00 0.00 C ATOM 439 C GLN A 29 5.656 -5.244 -5.952 1.00 0.00 C ATOM 440 O GLN A 29 6.535 -5.914 -6.496 1.00 0.00 O ATOM 441 CB GLN A 29 5.226 -3.208 -7.340 1.00 0.00 C ATOM 442 CG GLN A 29 5.835 -3.365 -8.723 1.00 0.00 C ATOM 443 CD GLN A 29 4.852 -3.046 -9.833 1.00 0.00 C ATOM 444 OE1 GLN A 29 3.863 -3.755 -10.025 1.00 0.00 O ATOM 445 NE2 GLN A 29 5.119 -1.976 -10.572 1.00 0.00 N ATOM 0 H GLN A 29 3.409 -3.270 -5.592 1.00 0.00 H new ATOM 0 HA GLN A 29 4.325 -5.145 -7.618 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.454 -2.439 -7.377 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.994 -2.856 -6.652 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.702 -2.710 -8.811 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.195 -4.387 -8.844 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.950 -1.417 -10.378 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.493 -1.713 -11.334 1.00 0.00 H new ATOM 454 N PHE A 30 5.561 -5.120 -4.630 1.00 0.00 N ATOM 455 CA PHE A 30 6.506 -5.781 -3.734 1.00 0.00 C ATOM 456 C PHE A 30 5.885 -7.007 -3.071 1.00 0.00 C ATOM 457 O PHE A 30 6.463 -8.093 -3.091 1.00 0.00 O ATOM 458 CB PHE A 30 6.995 -4.804 -2.665 1.00 0.00 C ATOM 459 CG PHE A 30 8.283 -5.222 -2.014 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.339 -6.361 -1.227 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.437 -4.476 -2.190 1.00 0.00 C ATOM 462 CE1 PHE A 30 9.522 -6.748 -0.627 1.00 0.00 C ATOM 463 CE2 PHE A 30 10.624 -4.858 -1.593 1.00 0.00 C ATOM 464 CZ PHE A 30 10.666 -5.996 -0.811 1.00 0.00 C ATOM 0 H PHE A 30 4.843 -4.571 -4.158 1.00 0.00 H new ATOM 0 HA PHE A 30 7.353 -6.114 -4.334 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.128 -3.821 -3.116 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.226 -4.702 -1.899 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.448 -6.953 -1.081 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.409 -3.586 -2.801 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.552 -7.637 -0.015 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.517 -4.268 -1.738 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.592 -6.297 -0.344 1.00 0.00 H new ATOM 474 N TYR A 31 4.708 -6.827 -2.478 1.00 0.00 N ATOM 475 CA TYR A 31 4.019 -7.921 -1.804 1.00 0.00 C ATOM 476 C TYR A 31 3.399 -8.883 -2.812 1.00 0.00 C ATOM 477 O TYR A 31 3.626 -10.091 -2.751 1.00 0.00 O ATOM 478 CB TYR A 31 2.936 -7.373 -0.874 1.00 0.00 C ATOM 479 CG TYR A 31 2.588 -8.303 0.267 1.00 0.00 C ATOM 480 CD1 TYR A 31 1.644 -9.309 0.105 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.204 -8.175 1.505 1.00 0.00 C ATOM 482 CE1 TYR A 31 1.324 -10.161 1.145 1.00 0.00 C ATOM 483 CE2 TYR A 31 2.889 -9.023 2.550 1.00 0.00 C ATOM 484 CZ TYR A 31 1.949 -10.014 2.365 1.00 0.00 C ATOM 485 OH TYR A 31 1.633 -10.860 3.403 1.00 0.00 O ATOM 0 H TYR A 31 4.213 -5.936 -2.451 1.00 0.00 H new ATOM 0 HA TYR A 31 4.754 -8.468 -1.214 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.269 -6.419 -0.465 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.036 -7.174 -1.456 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.152 -9.427 -0.849 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.941 -7.400 1.654 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.588 -10.938 1.003 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.377 -8.910 3.507 1.00 0.00 H new ATOM 0 HH TYR A 31 2.163 -10.622 4.192 1.00 0.00 H new ATOM 495 N HIS A 32 2.615 -8.341 -3.737 1.00 0.00 N ATOM 496 CA HIS A 32 1.964 -9.155 -4.757 1.00 0.00 C ATOM 497 C HIS A 32 2.760 -9.142 -6.057 1.00 0.00 C ATOM 498 O HIS A 32 2.189 -9.098 -7.147 1.00 0.00 O ATOM 499 CB HIS A 32 0.542 -8.650 -5.007 1.00 0.00 C ATOM 500 CG HIS A 32 -0.324 -8.668 -3.785 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.251 -9.650 -3.514 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.394 -7.792 -2.751 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.842 -9.348 -2.350 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.357 -8.229 -1.848 1.00 0.00 N ATOM 0 H HIS A 32 2.415 -7.343 -3.802 1.00 0.00 H new ATOM 0 HA HIS A 32 1.919 -10.182 -4.394 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.590 -7.632 -5.393 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.078 -9.263 -5.780 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.203 -6.898 -2.646 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.614 -9.943 -1.884 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.632 -7.777 -0.976 1.00 0.00 H new