USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 193 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 CYS SG : rot -152:sc= 0.454 USER MOD Set 1.2: A 14 CYS SG : rot -133:sc= 1.01 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -3.54! K(o=-2.2!,f=-3.3) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -0.0767 K(o=-2.2,f=-4.3) USER MOD Single : A 9 LYS NZ :NH3+ 138:sc= 0.03 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0554 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= -0.219 X(o=-0.22,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 -170:sc= -1.01 USER MOD Single : A 24 TYR OH : rot 62:sc= 0.146 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.94 X(o=-1.9,f=-1.5) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.993 2.715 -1.306 1.00 0.00 N ATOM 112 CA LYS A 9 -4.803 2.459 -0.504 1.00 0.00 C ATOM 113 C LYS A 9 -5.092 1.443 0.597 1.00 0.00 C ATOM 114 O LYS A 9 -4.683 1.620 1.744 1.00 0.00 O ATOM 115 CB LYS A 9 -4.293 3.763 0.108 1.00 0.00 C ATOM 116 CG LYS A 9 -5.395 4.641 0.680 1.00 0.00 C ATOM 117 CD LYS A 9 -6.091 3.971 1.855 1.00 0.00 C ATOM 118 CE LYS A 9 -7.000 4.942 2.591 1.00 0.00 C ATOM 119 NZ LYS A 9 -6.337 5.525 3.789 1.00 0.00 N ATOM 0 HA LYS A 9 -4.035 2.044 -1.157 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.580 3.529 0.898 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.752 4.324 -0.654 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.973 5.593 1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.125 4.863 -0.098 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.676 3.123 1.498 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.345 3.576 2.544 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.298 5.744 1.915 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.911 4.427 2.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.553 6.541 3.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.686 5.049 4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.308 5.394 3.715 1.00 0.00 H new ATOM 133 N TYR A 10 -5.798 0.378 0.239 1.00 0.00 N ATOM 134 CA TYR A 10 -6.142 -0.669 1.194 1.00 0.00 C ATOM 135 C TYR A 10 -6.202 -2.024 0.500 1.00 0.00 C ATOM 136 O TYR A 10 -6.893 -2.185 -0.505 1.00 0.00 O ATOM 137 CB TYR A 10 -7.487 -0.363 1.856 1.00 0.00 C ATOM 138 CG TYR A 10 -7.764 -1.199 3.085 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.942 -2.575 2.989 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.850 -0.614 4.342 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.196 -3.341 4.110 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.103 -1.375 5.468 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.275 -2.737 5.346 1.00 0.00 C ATOM 144 OH TYR A 10 -8.528 -3.498 6.465 1.00 0.00 O ATOM 0 H TYR A 10 -6.144 0.216 -0.707 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.369 -0.701 1.962 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.515 0.691 2.131 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.284 -0.525 1.130 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.881 -3.052 2.022 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.717 0.453 4.441 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.332 -4.408 4.018 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.166 -0.905 6.438 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.551 -2.920 7.256 1.00 0.00 H new ATOM 154 N CYS A 11 -5.472 -2.997 1.036 1.00 0.00 N ATOM 155 CA CYS A 11 -5.451 -4.333 0.450 1.00 0.00 C ATOM 156 C CYS A 11 -6.619 -5.174 0.953 1.00 0.00 C ATOM 157 O CYS A 11 -6.800 -5.354 2.157 1.00 0.00 O ATOM 158 CB CYS A 11 -4.129 -5.043 0.748 1.00 0.00 C ATOM 159 SG CYS A 11 -3.837 -6.500 -0.303 1.00 0.00 S ATOM 0 H CYS A 11 -4.892 -2.888 1.868 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.548 -4.216 -0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.309 -4.338 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.118 -5.351 1.794 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.089 -7.351 0.334 1.00 0.00 H new ATOM 164 N SER A 12 -7.404 -5.692 0.013 1.00 0.00 N ATOM 165 CA SER A 12 -8.559 -6.525 0.336 1.00 0.00 C ATOM 166 C SER A 12 -8.160 -7.991 0.496 1.00 0.00 C ATOM 167 O SER A 12 -9.000 -8.885 0.388 1.00 0.00 O ATOM 168 CB SER A 12 -9.626 -6.393 -0.751 1.00 0.00 C ATOM 169 OG SER A 12 -9.039 -6.129 -2.014 1.00 0.00 O ATOM 0 H SER A 12 -7.260 -5.548 -0.986 1.00 0.00 H new ATOM 0 HA SER A 12 -8.966 -6.177 1.286 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.211 -7.311 -0.803 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.316 -5.590 -0.492 1.00 0.00 H new ATOM 0 HG SER A 12 -9.743 -6.051 -2.692 1.00 0.00 H new ATOM 175 N THR A 13 -6.878 -8.235 0.746 1.00 0.00 N ATOM 176 CA THR A 13 -6.377 -9.591 0.910 1.00 0.00 C ATOM 177 C THR A 13 -5.459 -9.689 2.122 1.00 0.00 C ATOM 178 O THR A 13 -5.439 -10.706 2.814 1.00 0.00 O ATOM 179 CB THR A 13 -5.629 -10.034 -0.347 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.457 -9.917 -1.490 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.138 -11.464 -0.279 1.00 0.00 C ATOM 0 H THR A 13 -6.168 -7.509 0.839 1.00 0.00 H new ATOM 0 HA THR A 13 -7.230 -10.250 1.069 1.00 0.00 H new ATOM 0 HB THR A 13 -4.764 -9.374 -0.417 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.960 -10.204 -2.285 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.616 -11.714 -1.203 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.456 -11.575 0.564 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.987 -12.135 -0.150 1.00 0.00 H new ATOM 189 N CYS A 14 -4.699 -8.627 2.376 1.00 0.00 N ATOM 190 CA CYS A 14 -3.783 -8.607 3.512 1.00 0.00 C ATOM 191 C CYS A 14 -4.360 -7.804 4.678 1.00 0.00 C ATOM 192 O CYS A 14 -3.727 -7.679 5.726 1.00 0.00 O ATOM 193 CB CYS A 14 -2.433 -8.023 3.097 1.00 0.00 C ATOM 194 SG CYS A 14 -1.649 -8.882 1.697 1.00 0.00 S ATOM 0 H CYS A 14 -4.699 -7.775 1.815 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.643 -9.636 3.843 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.568 -6.974 2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.758 -8.054 3.952 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.398 -9.107 1.971 1.00 0.00 H new ATOM 199 N ASP A 15 -5.561 -7.261 4.492 1.00 0.00 N ATOM 200 CA ASP A 15 -6.213 -6.474 5.530 1.00 0.00 C ATOM 201 C ASP A 15 -5.302 -5.350 6.012 1.00 0.00 C ATOM 202 O ASP A 15 -5.210 -5.079 7.210 1.00 0.00 O ATOM 203 CB ASP A 15 -6.605 -7.374 6.700 1.00 0.00 C ATOM 204 CG ASP A 15 -7.609 -8.437 6.301 1.00 0.00 C ATOM 205 OD1 ASP A 15 -8.825 -8.159 6.364 1.00 0.00 O ATOM 206 OD2 ASP A 15 -7.179 -9.549 5.928 1.00 0.00 O ATOM 0 H ASP A 15 -6.101 -7.353 3.631 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.113 -6.026 5.108 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.712 -7.854 7.101 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.025 -6.764 7.500 1.00 0.00 H new ATOM 211 N ILE A 16 -4.629 -4.700 5.069 1.00 0.00 N ATOM 212 CA ILE A 16 -3.723 -3.605 5.390 1.00 0.00 C ATOM 213 C ILE A 16 -4.187 -2.307 4.743 1.00 0.00 C ATOM 214 O ILE A 16 -4.988 -2.320 3.809 1.00 0.00 O ATOM 215 CB ILE A 16 -2.284 -3.907 4.929 1.00 0.00 C ATOM 216 CG1 ILE A 16 -1.928 -5.369 5.206 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.299 -2.977 5.622 1.00 0.00 C ATOM 218 CD1 ILE A 16 -1.920 -5.721 6.678 1.00 0.00 C ATOM 0 H ILE A 16 -4.695 -4.914 4.074 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.731 -3.496 6.474 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.222 -3.737 3.854 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.642 -6.012 4.691 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.945 -5.581 4.785 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.287 -3.203 5.286 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.541 -1.943 5.376 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.363 -3.118 6.701 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.660 -6.772 6.799 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.186 -5.103 7.196 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.908 -5.541 7.101 1.00 0.00 H new ATOM 230 N SER A 17 -3.677 -1.187 5.242 1.00 0.00 N ATOM 231 CA SER A 17 -4.042 0.118 4.707 1.00 0.00 C ATOM 232 C SER A 17 -2.798 0.959 4.436 1.00 0.00 C ATOM 233 O SER A 17 -1.722 0.685 4.968 1.00 0.00 O ATOM 234 CB SER A 17 -4.966 0.852 5.680 1.00 0.00 C ATOM 235 OG SER A 17 -4.759 0.412 7.011 1.00 0.00 O ATOM 0 H SER A 17 -3.011 -1.157 6.014 1.00 0.00 H new ATOM 0 HA SER A 17 -4.569 -0.036 3.765 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.787 1.925 5.617 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.005 0.685 5.396 1.00 0.00 H new ATOM 0 HG SER A 17 -5.360 0.898 7.613 1.00 0.00 H new ATOM 241 N PHE A 18 -2.953 1.980 3.601 1.00 0.00 N ATOM 242 CA PHE A 18 -1.851 2.858 3.251 1.00 0.00 C ATOM 243 C PHE A 18 -2.308 4.312 3.228 1.00 0.00 C ATOM 244 O PHE A 18 -3.376 4.631 2.707 1.00 0.00 O ATOM 245 CB PHE A 18 -1.286 2.460 1.888 1.00 0.00 C ATOM 246 CG PHE A 18 -0.642 1.103 1.882 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.556 0.885 2.542 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.241 0.045 1.218 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.145 -0.365 2.542 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.656 -1.207 1.212 1.00 0.00 C ATOM 251 CZ PHE A 18 0.538 -1.413 1.875 1.00 0.00 C ATOM 0 H PHE A 18 -3.838 2.218 3.153 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.070 2.758 4.005 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.089 2.476 1.151 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.552 3.203 1.576 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.035 1.701 3.062 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.175 0.200 0.699 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.078 -0.523 3.062 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.132 -2.024 0.689 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.997 -2.391 1.872 1.00 0.00 H new ATOM 261 N ASN A 19 -1.494 5.190 3.794 1.00 0.00 N ATOM 262 CA ASN A 19 -1.816 6.613 3.836 1.00 0.00 C ATOM 263 C ASN A 19 -1.258 7.339 2.613 1.00 0.00 C ATOM 264 O ASN A 19 -1.236 8.570 2.568 1.00 0.00 O ATOM 265 CB ASN A 19 -1.264 7.245 5.115 1.00 0.00 C ATOM 266 CG ASN A 19 -2.262 7.210 6.255 1.00 0.00 C ATOM 267 OD1 ASN A 19 -2.473 8.210 6.941 1.00 0.00 O ATOM 268 ND2 ASN A 19 -2.883 6.055 6.463 1.00 0.00 N ATOM 0 H ASN A 19 -0.606 4.945 4.231 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.901 6.712 3.828 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.357 6.720 5.414 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.983 8.279 4.914 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.566 5.972 7.216 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.677 5.251 5.870 1.00 0.00 H new ATOM 275 N TYR A 20 -0.813 6.573 1.619 1.00 0.00 N ATOM 276 CA TYR A 20 -0.260 7.145 0.399 1.00 0.00 C ATOM 277 C TYR A 20 -0.399 6.167 -0.761 1.00 0.00 C ATOM 278 O TYR A 20 0.058 5.027 -0.682 1.00 0.00 O ATOM 279 CB TYR A 20 1.210 7.511 0.600 1.00 0.00 C ATOM 280 CG TYR A 20 1.415 8.817 1.334 1.00 0.00 C ATOM 281 CD1 TYR A 20 0.994 10.020 0.783 1.00 0.00 C ATOM 282 CD2 TYR A 20 2.031 8.847 2.580 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.180 11.216 1.451 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.221 10.038 3.254 1.00 0.00 C ATOM 285 CZ TYR A 20 1.794 11.219 2.685 1.00 0.00 C ATOM 286 OH TYR A 20 1.980 12.408 3.353 1.00 0.00 O ATOM 0 H TYR A 20 -0.826 5.553 1.637 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.819 8.050 0.162 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.702 6.712 1.154 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.697 7.571 -0.373 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.513 10.021 -0.184 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.367 7.924 3.029 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.846 12.143 1.008 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.701 10.044 4.221 1.00 0.00 H new ATOM 0 HH TYR A 20 2.426 12.236 4.209 1.00 0.00 H new ATOM 296 N VAL A 21 -1.033 6.619 -1.839 1.00 0.00 N ATOM 297 CA VAL A 21 -1.231 5.781 -3.017 1.00 0.00 C ATOM 298 C VAL A 21 0.075 5.125 -3.451 1.00 0.00 C ATOM 299 O VAL A 21 0.077 4.025 -4.003 1.00 0.00 O ATOM 300 CB VAL A 21 -1.799 6.595 -4.196 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.181 5.675 -5.345 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.994 7.427 -3.747 1.00 0.00 C ATOM 0 H VAL A 21 -1.418 7.560 -1.921 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.948 5.009 -2.739 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.025 7.276 -4.549 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.580 6.267 -6.168 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.300 5.131 -5.684 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.938 4.967 -5.008 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.381 7.994 -4.593 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.774 6.768 -3.365 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.684 8.115 -2.961 1.00 0.00 H new ATOM 312 N LYS A 22 1.186 5.807 -3.194 1.00 0.00 N ATOM 313 CA LYS A 22 2.501 5.291 -3.552 1.00 0.00 C ATOM 314 C LYS A 22 2.825 4.034 -2.754 1.00 0.00 C ATOM 315 O LYS A 22 3.483 3.123 -3.254 1.00 0.00 O ATOM 316 CB LYS A 22 3.574 6.354 -3.312 1.00 0.00 C ATOM 317 CG LYS A 22 4.691 6.334 -4.343 1.00 0.00 C ATOM 318 CD LYS A 22 5.408 4.994 -4.361 1.00 0.00 C ATOM 319 CE LYS A 22 6.755 5.093 -5.060 1.00 0.00 C ATOM 320 NZ LYS A 22 7.056 3.875 -5.861 1.00 0.00 N ATOM 0 H LYS A 22 1.201 6.720 -2.739 1.00 0.00 H new ATOM 0 HA LYS A 22 2.487 5.035 -4.611 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.106 7.338 -3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.003 6.208 -2.321 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.280 6.541 -5.331 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.405 7.127 -4.123 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.552 4.643 -3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.787 4.255 -4.867 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.762 5.967 -5.711 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.539 5.242 -4.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.982 3.982 -6.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.074 3.044 -5.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.322 3.746 -6.586 1.00 0.00 H new ATOM 334 N THR A 23 2.357 3.991 -1.511 1.00 0.00 N ATOM 335 CA THR A 23 2.601 2.843 -0.649 1.00 0.00 C ATOM 336 C THR A 23 1.757 1.654 -1.085 1.00 0.00 C ATOM 337 O THR A 23 2.220 0.513 -1.067 1.00 0.00 O ATOM 338 CB THR A 23 2.307 3.195 0.809 1.00 0.00 C ATOM 339 OG1 THR A 23 2.364 4.596 1.009 1.00 0.00 O ATOM 340 CG2 THR A 23 3.267 2.551 1.785 1.00 0.00 C ATOM 0 H THR A 23 1.809 4.735 -1.080 1.00 0.00 H new ATOM 0 HA THR A 23 3.653 2.570 -0.736 1.00 0.00 H new ATOM 0 HB THR A 23 1.306 2.810 1.003 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.331 4.791 1.969 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.002 2.842 2.802 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.208 1.467 1.691 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.283 2.880 1.567 1.00 0.00 H new ATOM 348 N TYR A 24 0.523 1.925 -1.490 1.00 0.00 N ATOM 349 CA TYR A 24 -0.369 0.871 -1.946 1.00 0.00 C ATOM 350 C TYR A 24 0.180 0.243 -3.217 1.00 0.00 C ATOM 351 O TYR A 24 -0.017 -0.945 -3.476 1.00 0.00 O ATOM 352 CB TYR A 24 -1.771 1.427 -2.193 1.00 0.00 C ATOM 353 CG TYR A 24 -2.802 0.362 -2.492 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.854 -0.810 -1.748 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.725 0.529 -3.516 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.794 -1.786 -2.017 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.669 -0.442 -3.793 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.699 -1.596 -3.040 1.00 0.00 C ATOM 359 OH TYR A 24 -5.638 -2.566 -3.311 1.00 0.00 O ATOM 0 H TYR A 24 0.120 2.862 -1.512 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.434 0.106 -1.172 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.088 1.992 -1.316 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.733 2.128 -3.027 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.147 -0.961 -0.945 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.705 1.433 -4.106 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.820 -2.692 -1.430 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.378 -0.297 -4.594 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.218 -2.687 -2.530 1.00 0.00 H new ATOM 369 N LEU A 25 0.887 1.051 -3.998 1.00 0.00 N ATOM 370 CA LEU A 25 1.491 0.581 -5.235 1.00 0.00 C ATOM 371 C LEU A 25 2.724 -0.249 -4.919 1.00 0.00 C ATOM 372 O LEU A 25 2.949 -1.306 -5.508 1.00 0.00 O ATOM 373 CB LEU A 25 1.864 1.767 -6.130 1.00 0.00 C ATOM 374 CG LEU A 25 0.712 2.380 -6.939 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.751 1.891 -8.378 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.638 2.062 -6.307 1.00 0.00 C ATOM 0 H LEU A 25 1.055 2.036 -3.795 1.00 0.00 H new ATOM 0 HA LEU A 25 0.771 -0.039 -5.769 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.300 2.547 -5.505 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.640 1.444 -6.825 1.00 0.00 H new ATOM 0 HG LEU A 25 0.840 3.462 -6.933 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.073 2.336 -8.936 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.697 2.181 -8.835 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.657 0.805 -8.396 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.433 2.510 -6.903 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.777 0.982 -6.270 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.671 2.467 -5.296 1.00 0.00 H new ATOM 388 N ALA A 26 3.516 0.240 -3.971 1.00 0.00 N ATOM 389 CA ALA A 26 4.723 -0.448 -3.554 1.00 0.00 C ATOM 390 C ALA A 26 4.392 -1.811 -2.959 1.00 0.00 C ATOM 391 O ALA A 26 5.175 -2.753 -3.075 1.00 0.00 O ATOM 392 CB ALA A 26 5.494 0.397 -2.551 1.00 0.00 C ATOM 0 H ALA A 26 3.339 1.115 -3.477 1.00 0.00 H new ATOM 0 HA ALA A 26 5.349 -0.604 -4.433 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.397 -0.132 -2.247 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.767 1.347 -3.010 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.871 0.582 -1.676 1.00 0.00 H new ATOM 398 N HIS A 27 3.226 -1.914 -2.324 1.00 0.00 N ATOM 399 CA HIS A 27 2.804 -3.171 -1.716 1.00 0.00 C ATOM 400 C HIS A 27 2.424 -4.192 -2.785 1.00 0.00 C ATOM 401 O HIS A 27 2.805 -5.358 -2.706 1.00 0.00 O ATOM 402 CB HIS A 27 1.624 -2.942 -0.767 1.00 0.00 C ATOM 403 CG HIS A 27 1.005 -4.214 -0.274 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.566 -5.017 0.693 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.140 -4.834 -0.658 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.765 -6.079 0.858 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.283 -6.014 0.063 1.00 0.00 N ATOM 0 H HIS A 27 2.562 -1.147 -2.218 1.00 0.00 H new ATOM 0 HA HIS A 27 3.644 -3.565 -1.144 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.962 -2.356 0.087 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.865 -2.351 -1.279 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.436 -4.836 1.194 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.830 -4.469 -1.405 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.954 -6.884 1.553 1.00 0.00 H new ATOM 415 N LYS A 28 1.667 -3.750 -3.782 1.00 0.00 N ATOM 416 CA LYS A 28 1.236 -4.631 -4.861 1.00 0.00 C ATOM 417 C LYS A 28 2.409 -5.003 -5.764 1.00 0.00 C ATOM 418 O LYS A 28 2.407 -6.060 -6.396 1.00 0.00 O ATOM 419 CB LYS A 28 0.136 -3.963 -5.686 1.00 0.00 C ATOM 420 CG LYS A 28 -0.808 -4.948 -6.354 1.00 0.00 C ATOM 421 CD LYS A 28 -1.332 -4.411 -7.676 1.00 0.00 C ATOM 422 CE LYS A 28 -1.528 -5.525 -8.692 1.00 0.00 C ATOM 423 NZ LYS A 28 -1.415 -5.029 -10.090 1.00 0.00 N ATOM 0 H LYS A 28 1.339 -2.788 -3.866 1.00 0.00 H new ATOM 0 HA LYS A 28 0.842 -5.543 -4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.441 -3.302 -5.039 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.596 -3.338 -6.451 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.290 -5.892 -6.524 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.645 -5.159 -5.689 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.279 -3.897 -7.511 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.634 -3.674 -8.073 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.786 -6.305 -8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.508 -5.980 -8.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.555 -5.819 -10.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.140 -4.303 -10.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.471 -4.618 -10.237 1.00 0.00 H new ATOM 437 N GLN A 29 3.404 -4.125 -5.827 1.00 0.00 N ATOM 438 CA GLN A 29 4.579 -4.359 -6.661 1.00 0.00 C ATOM 439 C GLN A 29 5.630 -5.206 -5.940 1.00 0.00 C ATOM 440 O GLN A 29 6.518 -5.771 -6.576 1.00 0.00 O ATOM 441 CB GLN A 29 5.193 -3.026 -7.090 1.00 0.00 C ATOM 442 CG GLN A 29 5.733 -3.035 -8.510 1.00 0.00 C ATOM 443 CD GLN A 29 6.816 -4.076 -8.716 1.00 0.00 C ATOM 444 OE1 GLN A 29 6.690 -4.959 -9.563 1.00 0.00 O ATOM 445 NE2 GLN A 29 7.888 -3.976 -7.939 1.00 0.00 N ATOM 0 H GLN A 29 3.421 -3.245 -5.311 1.00 0.00 H new ATOM 0 HA GLN A 29 4.252 -4.912 -7.541 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.440 -2.243 -7.001 1.00 0.00 H new ATOM 0 HB3 GLN A 29 6.001 -2.770 -6.404 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.915 -3.225 -9.205 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.132 -2.049 -8.749 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.950 -3.227 -7.249 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.650 -4.648 -8.032 1.00 0.00 H new ATOM 454 N PHE A 30 5.537 -5.285 -4.614 1.00 0.00 N ATOM 455 CA PHE A 30 6.498 -6.059 -3.832 1.00 0.00 C ATOM 456 C PHE A 30 5.836 -7.247 -3.139 1.00 0.00 C ATOM 457 O PHE A 30 6.349 -8.366 -3.184 1.00 0.00 O ATOM 458 CB PHE A 30 7.174 -5.166 -2.791 1.00 0.00 C ATOM 459 CG PHE A 30 8.410 -4.479 -3.300 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.377 -3.745 -4.474 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.604 -4.569 -2.603 1.00 0.00 C ATOM 462 CE1 PHE A 30 9.513 -3.112 -4.943 1.00 0.00 C ATOM 463 CE2 PHE A 30 10.743 -3.940 -3.068 1.00 0.00 C ATOM 464 CZ PHE A 30 10.697 -3.210 -4.240 1.00 0.00 C ATOM 0 H PHE A 30 4.812 -4.826 -4.062 1.00 0.00 H new ATOM 0 HA PHE A 30 7.247 -6.446 -4.523 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.462 -4.412 -2.454 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.436 -5.769 -1.922 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.454 -3.666 -5.029 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.645 -5.137 -1.686 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.474 -2.541 -5.859 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.668 -4.019 -2.516 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.586 -2.717 -4.606 1.00 0.00 H new ATOM 474 N TYR A 31 4.702 -6.999 -2.492 1.00 0.00 N ATOM 475 CA TYR A 31 3.984 -8.053 -1.782 1.00 0.00 C ATOM 476 C TYR A 31 3.261 -8.979 -2.754 1.00 0.00 C ATOM 477 O TYR A 31 3.224 -10.194 -2.555 1.00 0.00 O ATOM 478 CB TYR A 31 2.980 -7.441 -0.802 1.00 0.00 C ATOM 479 CG TYR A 31 2.852 -8.210 0.493 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.693 -7.945 1.568 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.891 -9.202 0.642 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.578 -8.647 2.753 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.770 -9.907 1.825 1.00 0.00 C ATOM 484 CZ TYR A 31 2.616 -9.626 2.876 1.00 0.00 C ATOM 485 OH TYR A 31 2.499 -10.326 4.054 1.00 0.00 O ATOM 0 H TYR A 31 4.261 -6.081 -2.444 1.00 0.00 H new ATOM 0 HA TYR A 31 4.715 -8.642 -1.228 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.281 -6.417 -0.579 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.003 -7.389 -1.282 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.448 -7.178 1.476 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.227 -9.426 -0.180 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.239 -8.429 3.579 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.016 -10.674 1.925 1.00 0.00 H new ATOM 0 HH TYR A 31 1.772 -10.979 3.976 1.00 0.00 H new ATOM 495 N HIS A 32 2.687 -8.402 -3.802 1.00 0.00 N ATOM 496 CA HIS A 32 1.964 -9.181 -4.800 1.00 0.00 C ATOM 497 C HIS A 32 2.702 -9.177 -6.136 1.00 0.00 C ATOM 498 O HIS A 32 2.116 -8.895 -7.181 1.00 0.00 O ATOM 499 CB HIS A 32 0.550 -8.629 -4.980 1.00 0.00 C ATOM 500 CG HIS A 32 -0.269 -8.658 -3.726 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.183 -9.645 -3.427 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.305 -7.789 -2.685 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.736 -9.348 -2.242 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.236 -8.232 -1.752 1.00 0.00 N ATOM 0 H HIS A 32 2.708 -7.398 -3.983 1.00 0.00 H new ATOM 0 HA HIS A 32 1.902 -10.210 -4.446 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.613 -7.602 -5.339 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.039 -9.206 -5.751 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.294 -6.895 -2.595 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.492 -9.945 -1.754 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.482 -7.784 -0.869 1.00 0.00 H new