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= 0.423 USER MOD Set 1.2: A 14 CYS SG : rot -121:sc= 0.482 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -0.146 K(o=0.71,f=-1.2) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -0.0447 K(o=0.71,f=-1.2) 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= 0.0672 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= 0.34 K(o=0.34,f=-2.6!) 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= 0.0342 USER MOD Single : A 24 TYR OH : rot 64:sc= 0.567 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc=-0.00449 K(o=-0.0045,f=-0.73) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.827 2.939 -1.132 1.00 0.00 N ATOM 112 CA LYS A 9 -4.651 2.649 -0.323 1.00 0.00 C ATOM 113 C LYS A 9 -4.975 1.623 0.760 1.00 0.00 C ATOM 114 O LYS A 9 -4.686 1.829 1.938 1.00 0.00 O ATOM 115 CB LYS A 9 -4.115 3.937 0.309 1.00 0.00 C ATOM 116 CG LYS A 9 -5.187 4.785 0.977 1.00 0.00 C ATOM 117 CD LYS A 9 -4.734 6.226 1.154 1.00 0.00 C ATOM 118 CE LYS A 9 -4.616 6.947 -0.180 1.00 0.00 C ATOM 119 NZ LYS A 9 -5.795 7.815 -0.448 1.00 0.00 N ATOM 0 HA LYS A 9 -3.884 2.227 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.356 3.680 1.048 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.622 4.531 -0.461 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.097 4.760 0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.435 4.359 1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.443 6.754 1.792 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.771 6.245 1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.710 7.553 -0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.515 6.215 -0.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.676 8.289 -1.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.657 7.233 -0.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.877 8.530 0.302 1.00 0.00 H new ATOM 133 N TYR A 10 -5.578 0.514 0.344 1.00 0.00 N ATOM 134 CA TYR A 10 -5.948 -0.558 1.263 1.00 0.00 C ATOM 135 C TYR A 10 -6.033 -1.886 0.520 1.00 0.00 C ATOM 136 O TYR A 10 -6.713 -1.991 -0.501 1.00 0.00 O ATOM 137 CB TYR A 10 -7.287 -0.246 1.933 1.00 0.00 C ATOM 138 CG TYR A 10 -7.588 -1.117 3.131 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.783 -2.486 2.990 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.675 -0.571 4.406 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.059 -3.284 4.084 1.00 0.00 C ATOM 142 CE2 TYR A 10 -7.950 -1.364 5.504 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.141 -2.718 5.338 1.00 0.00 C ATOM 144 OH TYR A 10 -8.414 -3.511 6.429 1.00 0.00 O ATOM 0 H TYR A 10 -5.822 0.333 -0.630 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.180 -0.634 2.033 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.292 0.798 2.245 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.085 -0.364 1.200 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.718 -2.933 2.009 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.525 0.490 4.541 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.210 -4.346 3.957 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.015 -0.924 6.488 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.436 -2.958 7.238 1.00 0.00 H new ATOM 154 N CYS A 11 -5.340 -2.898 1.032 1.00 0.00 N ATOM 155 CA CYS A 11 -5.346 -4.212 0.398 1.00 0.00 C ATOM 156 C CYS A 11 -6.546 -5.037 0.852 1.00 0.00 C ATOM 157 O CYS A 11 -6.764 -5.238 2.047 1.00 0.00 O ATOM 158 CB CYS A 11 -4.049 -4.966 0.695 1.00 0.00 C ATOM 159 SG CYS A 11 -3.768 -6.389 -0.407 1.00 0.00 S ATOM 0 H CYS A 11 -4.772 -2.835 1.877 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.422 -4.057 -0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.209 -4.277 0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.069 -5.314 1.728 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.039 -7.275 0.205 1.00 0.00 H new ATOM 164 N SER A 12 -7.319 -5.515 -0.120 1.00 0.00 N ATOM 165 CA SER A 12 -8.501 -6.326 0.155 1.00 0.00 C ATOM 166 C SER A 12 -8.143 -7.805 0.297 1.00 0.00 C ATOM 167 O SER A 12 -9.005 -8.673 0.162 1.00 0.00 O ATOM 168 CB SER A 12 -9.535 -6.146 -0.957 1.00 0.00 C ATOM 169 OG SER A 12 -8.910 -5.824 -2.188 1.00 0.00 O ATOM 0 H SER A 12 -7.146 -5.353 -1.112 1.00 0.00 H new ATOM 0 HA SER A 12 -8.924 -5.988 1.101 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.116 -7.061 -1.069 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.234 -5.356 -0.683 1.00 0.00 H new ATOM 0 HG SER A 12 -9.592 -5.716 -2.883 1.00 0.00 H new ATOM 175 N THR A 13 -6.872 -8.086 0.561 1.00 0.00 N ATOM 176 CA THR A 13 -6.410 -9.458 0.711 1.00 0.00 C ATOM 177 C THR A 13 -5.512 -9.599 1.934 1.00 0.00 C ATOM 178 O THR A 13 -5.530 -10.627 2.613 1.00 0.00 O ATOM 179 CB THR A 13 -5.657 -9.903 -0.542 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.467 -9.752 -1.694 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.201 -11.345 -0.486 1.00 0.00 C ATOM 0 H THR A 13 -6.144 -7.381 0.675 1.00 0.00 H new ATOM 0 HA THR A 13 -7.283 -10.096 0.849 1.00 0.00 H new ATOM 0 HB THR A 13 -4.776 -9.263 -0.592 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.967 -10.041 -2.486 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.673 -11.596 -1.406 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.533 -11.483 0.364 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.068 -11.997 -0.376 1.00 0.00 H new ATOM 189 N CYS A 14 -4.728 -8.564 2.214 1.00 0.00 N ATOM 190 CA CYS A 14 -3.827 -8.583 3.362 1.00 0.00 C ATOM 191 C CYS A 14 -4.425 -7.829 4.549 1.00 0.00 C ATOM 192 O CYS A 14 -3.841 -7.806 5.633 1.00 0.00 O ATOM 193 CB CYS A 14 -2.475 -7.973 2.990 1.00 0.00 C ATOM 194 SG CYS A 14 -1.636 -8.813 1.608 1.00 0.00 S ATOM 0 H CYS A 14 -4.697 -7.705 1.665 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.684 -9.624 3.653 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.621 -6.925 2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.825 -7.997 3.864 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.479 -9.253 2.006 1.00 0.00 H new ATOM 199 N ASP A 15 -5.587 -7.212 4.343 1.00 0.00 N ATOM 200 CA ASP A 15 -6.248 -6.461 5.403 1.00 0.00 C ATOM 201 C ASP A 15 -5.334 -5.364 5.932 1.00 0.00 C ATOM 202 O ASP A 15 -5.293 -5.094 7.132 1.00 0.00 O ATOM 203 CB ASP A 15 -6.658 -7.400 6.537 1.00 0.00 C ATOM 204 CG ASP A 15 -8.141 -7.325 6.845 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.936 -7.162 5.896 1.00 0.00 O ATOM 206 OD2 ASP A 15 -8.506 -7.429 8.034 1.00 0.00 O ATOM 0 H ASP A 15 -6.087 -7.218 3.454 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.143 -5.995 4.990 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.397 -8.424 6.269 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.091 -7.151 7.434 1.00 0.00 H new ATOM 211 N ILE A 16 -4.602 -4.737 5.022 1.00 0.00 N ATOM 212 CA ILE A 16 -3.681 -3.667 5.382 1.00 0.00 C ATOM 213 C ILE A 16 -4.122 -2.345 4.768 1.00 0.00 C ATOM 214 O ILE A 16 -4.922 -2.321 3.832 1.00 0.00 O ATOM 215 CB ILE A 16 -2.243 -3.978 4.921 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.903 -5.447 5.183 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.251 -3.068 5.628 1.00 0.00 C ATOM 218 CD1 ILE A 16 -1.919 -5.819 6.649 1.00 0.00 C ATOM 0 H ILE A 16 -4.628 -4.952 4.025 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.694 -3.589 6.469 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.176 -3.795 3.849 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.614 -6.077 4.649 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.916 -5.662 4.773 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.241 -3.300 5.292 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.481 -2.028 5.395 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.319 -3.222 6.705 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.669 -6.874 6.759 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.188 -5.215 7.186 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.912 -5.636 7.060 1.00 0.00 H new ATOM 230 N SER A 17 -3.598 -1.248 5.299 1.00 0.00 N ATOM 231 CA SER A 17 -3.943 0.076 4.799 1.00 0.00 C ATOM 232 C SER A 17 -2.688 0.887 4.497 1.00 0.00 C ATOM 233 O SER A 17 -1.592 0.546 4.941 1.00 0.00 O ATOM 234 CB SER A 17 -4.811 0.818 5.816 1.00 0.00 C ATOM 235 OG SER A 17 -4.543 0.374 7.136 1.00 0.00 O ATOM 0 H SER A 17 -2.934 -1.249 6.074 1.00 0.00 H new ATOM 0 HA SER A 17 -4.505 -0.048 3.874 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.625 1.890 5.745 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.864 0.661 5.583 1.00 0.00 H new ATOM 0 HG SER A 17 -5.109 0.865 7.768 1.00 0.00 H new ATOM 241 N PHE A 18 -2.860 1.961 3.737 1.00 0.00 N ATOM 242 CA PHE A 18 -1.758 2.826 3.369 1.00 0.00 C ATOM 243 C PHE A 18 -2.205 4.282 3.379 1.00 0.00 C ATOM 244 O PHE A 18 -3.334 4.598 3.007 1.00 0.00 O ATOM 245 CB PHE A 18 -1.235 2.437 1.987 1.00 0.00 C ATOM 246 CG PHE A 18 -0.585 1.084 1.958 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.733 0.922 2.355 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.295 -0.029 1.537 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.329 -0.325 2.331 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.706 -1.277 1.512 1.00 0.00 C ATOM 251 CZ PHE A 18 0.608 -1.426 1.909 1.00 0.00 C ATOM 0 H PHE A 18 -3.763 2.252 3.363 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.954 2.708 4.096 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.061 2.451 1.276 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.516 3.185 1.654 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.300 1.779 2.687 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.323 0.082 1.224 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.357 -0.439 2.642 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.272 -2.136 1.182 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.072 -2.401 1.890 1.00 0.00 H new ATOM 261 N ASN A 19 -1.320 5.162 3.820 1.00 0.00 N ATOM 262 CA ASN A 19 -1.621 6.583 3.892 1.00 0.00 C ATOM 263 C ASN A 19 -1.427 7.263 2.540 1.00 0.00 C ATOM 264 O ASN A 19 -1.952 8.350 2.302 1.00 0.00 O ATOM 265 CB ASN A 19 -0.729 7.245 4.938 1.00 0.00 C ATOM 266 CG ASN A 19 0.741 6.946 4.720 1.00 0.00 C ATOM 267 OD1 ASN A 19 1.195 5.819 4.923 1.00 0.00 O ATOM 268 ND2 ASN A 19 1.495 7.956 4.303 1.00 0.00 N ATOM 0 H ASN A 19 -0.382 4.915 4.135 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.667 6.694 4.177 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.885 8.324 4.913 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.023 6.903 5.930 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.492 7.814 4.138 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.078 8.874 4.147 1.00 0.00 H new ATOM 275 N TYR A 20 -0.667 6.620 1.659 1.00 0.00 N ATOM 276 CA TYR A 20 -0.402 7.171 0.335 1.00 0.00 C ATOM 277 C TYR A 20 -0.598 6.118 -0.748 1.00 0.00 C ATOM 278 O TYR A 20 -0.108 4.994 -0.630 1.00 0.00 O ATOM 279 CB TYR A 20 1.019 7.730 0.268 1.00 0.00 C ATOM 280 CG TYR A 20 1.115 9.192 0.643 1.00 0.00 C ATOM 281 CD1 TYR A 20 0.323 10.144 0.013 1.00 0.00 C ATOM 282 CD2 TYR A 20 1.999 9.619 1.627 1.00 0.00 C ATOM 283 CE1 TYR A 20 0.408 11.480 0.353 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.089 10.955 1.972 1.00 0.00 C ATOM 285 CZ TYR A 20 1.292 11.881 1.333 1.00 0.00 C ATOM 286 OH TYR A 20 1.379 13.211 1.674 1.00 0.00 O ATOM 0 H TYR A 20 -0.225 5.718 1.838 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.113 7.978 0.159 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.660 7.151 0.933 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.405 7.597 -0.743 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.370 9.834 -0.755 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.625 8.896 2.130 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.215 12.207 -0.146 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.781 11.272 2.739 1.00 0.00 H new ATOM 0 HH TYR A 20 2.048 13.324 2.381 1.00 0.00 H new ATOM 296 N VAL A 21 -1.312 6.490 -1.807 1.00 0.00 N ATOM 297 CA VAL A 21 -1.564 5.578 -2.916 1.00 0.00 C ATOM 298 C VAL A 21 -0.262 4.979 -3.433 1.00 0.00 C ATOM 299 O VAL A 21 -0.240 3.862 -3.950 1.00 0.00 O ATOM 300 CB VAL A 21 -2.284 6.289 -4.078 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.714 5.285 -5.135 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.479 7.079 -3.565 1.00 0.00 C ATOM 0 H VAL A 21 -1.725 7.416 -1.919 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.205 4.783 -2.535 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.586 6.989 -4.538 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.221 5.806 -5.947 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.837 4.770 -5.526 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.394 4.558 -4.691 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.974 7.574 -4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.180 6.402 -3.077 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.140 7.828 -2.849 1.00 0.00 H new ATOM 312 N LYS A 22 0.826 5.728 -3.277 1.00 0.00 N ATOM 313 CA LYS A 22 2.137 5.270 -3.716 1.00 0.00 C ATOM 314 C LYS A 22 2.574 4.060 -2.906 1.00 0.00 C ATOM 315 O LYS A 22 3.218 3.150 -3.429 1.00 0.00 O ATOM 316 CB LYS A 22 3.167 6.393 -3.581 1.00 0.00 C ATOM 317 CG LYS A 22 2.819 7.639 -4.380 1.00 0.00 C ATOM 318 CD LYS A 22 3.779 8.779 -4.082 1.00 0.00 C ATOM 319 CE LYS A 22 3.829 9.778 -5.227 1.00 0.00 C ATOM 320 NZ LYS A 22 2.952 10.955 -4.976 1.00 0.00 N ATOM 0 H LYS A 22 0.824 6.654 -2.850 1.00 0.00 H new ATOM 0 HA LYS A 22 2.068 4.983 -4.765 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.263 6.662 -2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.140 6.023 -3.906 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.846 7.409 -5.445 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.801 7.949 -4.147 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.471 9.286 -3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.777 8.379 -3.903 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.856 10.114 -5.371 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.522 9.287 -6.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.014 11.612 -5.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.968 10.637 -4.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.260 11.439 -4.109 1.00 0.00 H new ATOM 334 N THR A 23 2.212 4.050 -1.628 1.00 0.00 N ATOM 335 CA THR A 23 2.562 2.940 -0.753 1.00 0.00 C ATOM 336 C THR A 23 1.756 1.704 -1.124 1.00 0.00 C ATOM 337 O THR A 23 2.272 0.587 -1.118 1.00 0.00 O ATOM 338 CB THR A 23 2.320 3.312 0.711 1.00 0.00 C ATOM 339 OG1 THR A 23 2.321 4.719 0.877 1.00 0.00 O ATOM 340 CG2 THR A 23 3.355 2.737 1.653 1.00 0.00 C ATOM 0 H THR A 23 1.679 4.794 -1.178 1.00 0.00 H new ATOM 0 HA THR A 23 3.622 2.720 -0.881 1.00 0.00 H new ATOM 0 HB THR A 23 1.349 2.886 0.961 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.163 4.937 1.819 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.125 3.039 2.675 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.345 1.649 1.585 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.343 3.108 1.379 1.00 0.00 H new ATOM 348 N TYR A 24 0.492 1.916 -1.464 1.00 0.00 N ATOM 349 CA TYR A 24 -0.382 0.824 -1.860 1.00 0.00 C ATOM 350 C TYR A 24 0.127 0.189 -3.144 1.00 0.00 C ATOM 351 O TYR A 24 -0.046 -1.009 -3.371 1.00 0.00 O ATOM 352 CB TYR A 24 -1.809 1.331 -2.052 1.00 0.00 C ATOM 353 CG TYR A 24 -2.818 0.232 -2.299 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.918 -0.852 -1.436 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.669 0.279 -3.395 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.839 -1.859 -1.658 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.594 -0.724 -3.625 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.674 -1.790 -2.753 1.00 0.00 C ATOM 359 OH TYR A 24 -5.591 -2.790 -2.979 1.00 0.00 O ATOM 0 H TYR A 24 0.050 2.835 -1.473 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.383 0.072 -1.071 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.107 1.893 -1.167 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.828 2.025 -2.892 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.265 -0.909 -0.577 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.608 1.112 -4.079 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.904 -2.695 -0.977 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.249 -0.673 -4.482 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.237 -2.814 -2.243 1.00 0.00 H new ATOM 369 N LEU A 25 0.772 1.001 -3.975 1.00 0.00 N ATOM 370 CA LEU A 25 1.330 0.519 -5.230 1.00 0.00 C ATOM 371 C LEU A 25 2.596 -0.274 -4.954 1.00 0.00 C ATOM 372 O LEU A 25 2.806 -1.351 -5.514 1.00 0.00 O ATOM 373 CB LEU A 25 1.633 1.690 -6.168 1.00 0.00 C ATOM 374 CG LEU A 25 0.481 2.094 -7.089 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.836 3.352 -7.867 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.135 0.958 -8.039 1.00 0.00 C ATOM 0 H LEU A 25 0.920 1.995 -3.801 1.00 0.00 H new ATOM 0 HA LEU A 25 0.600 -0.128 -5.716 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.918 2.553 -5.567 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.496 1.431 -6.782 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.394 2.306 -6.474 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.005 3.625 -8.517 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.034 4.167 -7.171 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.724 3.167 -8.472 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.687 1.263 -8.687 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.006 0.715 -8.648 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.162 0.081 -7.464 1.00 0.00 H new ATOM 388 N ALA A 26 3.431 0.263 -4.072 1.00 0.00 N ATOM 389 CA ALA A 26 4.671 -0.393 -3.701 1.00 0.00 C ATOM 390 C ALA A 26 4.390 -1.748 -3.065 1.00 0.00 C ATOM 391 O ALA A 26 5.170 -2.687 -3.217 1.00 0.00 O ATOM 392 CB ALA A 26 5.474 0.485 -2.754 1.00 0.00 C ATOM 0 H ALA A 26 3.268 1.153 -3.602 1.00 0.00 H new ATOM 0 HA ALA A 26 5.259 -0.554 -4.604 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.401 -0.022 -2.486 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.706 1.431 -3.244 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.891 0.676 -1.853 1.00 0.00 H new ATOM 398 N HIS A 27 3.266 -1.848 -2.357 1.00 0.00 N ATOM 399 CA HIS A 27 2.890 -3.099 -1.712 1.00 0.00 C ATOM 400 C HIS A 27 2.543 -4.155 -2.758 1.00 0.00 C ATOM 401 O HIS A 27 3.102 -5.249 -2.757 1.00 0.00 O ATOM 402 CB HIS A 27 1.703 -2.883 -0.766 1.00 0.00 C ATOM 403 CG HIS A 27 1.076 -4.161 -0.297 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.631 -4.984 0.656 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.072 -4.768 -0.693 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.826 -6.045 0.802 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.221 -5.961 0.007 1.00 0.00 N ATOM 0 H HIS A 27 2.606 -1.083 -2.218 1.00 0.00 H new ATOM 0 HA HIS A 27 3.740 -3.451 -1.128 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.037 -2.312 0.100 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.949 -2.281 -1.273 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.501 -4.816 1.162 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.760 -4.386 -1.433 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.011 -6.863 1.483 1.00 0.00 H new ATOM 415 N LYS A 28 1.618 -3.817 -3.648 1.00 0.00 N ATOM 416 CA LYS A 28 1.200 -4.738 -4.698 1.00 0.00 C ATOM 417 C LYS A 28 2.374 -5.099 -5.602 1.00 0.00 C ATOM 418 O LYS A 28 2.411 -6.184 -6.183 1.00 0.00 O ATOM 419 CB LYS A 28 0.073 -4.120 -5.528 1.00 0.00 C ATOM 420 CG LYS A 28 -0.822 -5.148 -6.200 1.00 0.00 C ATOM 421 CD LYS A 28 -2.030 -4.495 -6.851 1.00 0.00 C ATOM 422 CE LYS A 28 -2.393 -5.176 -8.161 1.00 0.00 C ATOM 423 NZ LYS A 28 -3.244 -4.310 -9.021 1.00 0.00 N ATOM 0 H LYS A 28 1.144 -2.914 -3.664 1.00 0.00 H new ATOM 0 HA LYS A 28 0.835 -5.649 -4.225 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.536 -3.486 -4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.507 -3.474 -6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.251 -5.692 -6.953 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.155 -5.879 -5.463 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.880 -4.538 -6.170 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.821 -3.441 -7.033 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.482 -5.437 -8.699 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.918 -6.108 -7.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.469 -4.811 -9.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.125 -4.081 -8.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.733 -3.431 -9.242 1.00 0.00 H new ATOM 437 N GLN A 29 3.329 -4.181 -5.722 1.00 0.00 N ATOM 438 CA GLN A 29 4.501 -4.404 -6.562 1.00 0.00 C ATOM 439 C GLN A 29 5.592 -5.174 -5.817 1.00 0.00 C ATOM 440 O GLN A 29 6.541 -5.663 -6.431 1.00 0.00 O ATOM 441 CB GLN A 29 5.055 -3.068 -7.058 1.00 0.00 C ATOM 442 CG GLN A 29 5.525 -3.102 -8.503 1.00 0.00 C ATOM 443 CD GLN A 29 5.385 -1.760 -9.195 1.00 0.00 C ATOM 444 OE1 GLN A 29 5.338 -0.715 -8.544 1.00 0.00 O ATOM 445 NE2 GLN A 29 5.318 -1.781 -10.520 1.00 0.00 N ATOM 0 H GLN A 29 3.314 -3.277 -5.249 1.00 0.00 H new ATOM 0 HA GLN A 29 4.187 -5.007 -7.414 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.285 -2.304 -6.953 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.888 -2.771 -6.421 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.569 -3.415 -8.534 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.951 -3.850 -9.050 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.361 -2.670 -11.019 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.224 -0.908 -11.040 1.00 0.00 H new ATOM 454 N PHE A 30 5.465 -5.276 -4.496 1.00 0.00 N ATOM 455 CA PHE A 30 6.456 -5.983 -3.689 1.00 0.00 C ATOM 456 C PHE A 30 5.882 -7.263 -3.087 1.00 0.00 C ATOM 457 O PHE A 30 6.451 -8.343 -3.243 1.00 0.00 O ATOM 458 CB PHE A 30 6.977 -5.075 -2.574 1.00 0.00 C ATOM 459 CG PHE A 30 8.167 -4.251 -2.977 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.259 -4.841 -3.592 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.192 -2.886 -2.740 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.355 -4.086 -3.964 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.286 -2.125 -3.109 1.00 0.00 C ATOM 464 CZ PHE A 30 10.368 -2.726 -3.722 1.00 0.00 C ATOM 0 H PHE A 30 4.690 -4.880 -3.964 1.00 0.00 H new ATOM 0 HA PHE A 30 7.280 -6.259 -4.348 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.175 -4.409 -2.255 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.244 -5.688 -1.713 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.254 -5.904 -3.783 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.348 -2.411 -2.262 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.200 -4.558 -4.443 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.294 -1.062 -2.918 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.223 -2.133 -4.012 1.00 0.00 H new ATOM 474 N TYR A 31 4.758 -7.135 -2.388 1.00 0.00 N ATOM 475 CA TYR A 31 4.117 -8.281 -1.753 1.00 0.00 C ATOM 476 C TYR A 31 3.410 -9.161 -2.779 1.00 0.00 C ATOM 477 O TYR A 31 3.433 -10.387 -2.676 1.00 0.00 O ATOM 478 CB TYR A 31 3.115 -7.807 -0.697 1.00 0.00 C ATOM 479 CG TYR A 31 2.940 -8.777 0.450 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.879 -8.853 1.471 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.834 -9.616 0.512 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.722 -9.738 2.521 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.669 -10.503 1.559 1.00 0.00 C ATOM 484 CZ TYR A 31 2.615 -10.560 2.560 1.00 0.00 C ATOM 485 OH TYR A 31 2.455 -11.441 3.604 1.00 0.00 O ATOM 0 H TYR A 31 4.273 -6.249 -2.247 1.00 0.00 H new ATOM 0 HA TYR A 31 4.895 -8.875 -1.274 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.444 -6.846 -0.302 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.148 -7.642 -1.173 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.746 -8.210 1.444 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.091 -9.574 -0.271 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.462 -9.786 3.306 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.803 -11.148 1.593 1.00 0.00 H new ATOM 0 HH TYR A 31 1.624 -11.945 3.482 1.00 0.00 H new ATOM 495 N HIS A 32 2.782 -8.531 -3.765 1.00 0.00 N ATOM 496 CA HIS A 32 2.069 -9.264 -4.804 1.00 0.00 C ATOM 497 C HIS A 32 2.854 -9.253 -6.112 1.00 0.00 C ATOM 498 O HIS A 32 2.304 -8.969 -7.177 1.00 0.00 O ATOM 499 CB HIS A 32 0.678 -8.662 -5.020 1.00 0.00 C ATOM 500 CG HIS A 32 -0.169 -8.656 -3.785 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.117 -9.612 -3.498 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.201 -7.776 -2.752 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.687 -9.289 -2.328 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.165 -8.183 -1.835 1.00 0.00 N ATOM 0 H HIS A 32 2.752 -7.517 -3.867 1.00 0.00 H new ATOM 0 HA HIS A 32 1.960 -10.298 -4.477 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.786 -7.640 -5.382 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.165 -9.224 -5.800 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.423 -6.899 -2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.471 -9.860 -1.852 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.416 -7.721 -0.961 1.00 0.00 H new