USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 177 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 -139:sc= 0.347 USER MOD Set 1.2: A 14 CYS SG : rot 157:sc= 1.05 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.4 K(o=0.44,f=-0.49) USER MOD Set 1.4: A 32 CYS SG : rot 37:sc= 0.441 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0464 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0465 USER MOD Single : A 17 SER OG : rot 180:sc= -0.203 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+ 165:sc=-0.00774 (180deg=-0.249) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.624 USER MOD Single : A 24 TYR OH : rot 60:sc= 0.391 USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.249) USER MOD Single : A 29 GLN : amide:sc= -0.266 K(o=-0.27,f=-2.4!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.552 1.065 -4.093 1.00 0.00 N ATOM 134 CA TYR A 10 -7.465 -0.001 -3.696 1.00 0.00 C ATOM 135 C TYR A 10 -7.009 -1.340 -4.265 1.00 0.00 C ATOM 136 O TYR A 10 -7.106 -1.580 -5.468 1.00 0.00 O ATOM 137 CB TYR A 10 -8.884 0.313 -4.171 1.00 0.00 C ATOM 138 CG TYR A 10 -9.912 -0.708 -3.735 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.940 -1.978 -4.299 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.853 -0.402 -2.760 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.876 -2.913 -3.903 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.792 -1.333 -2.359 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.800 -2.587 -2.933 1.00 0.00 C ATOM 144 OH TYR A 10 -12.734 -3.516 -2.536 1.00 0.00 O ATOM 0 HA TYR A 10 -7.462 -0.067 -2.608 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.175 1.293 -3.793 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.887 0.377 -5.259 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.218 -2.238 -5.059 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.851 0.579 -2.308 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.884 -3.896 -4.351 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.517 -1.080 -1.599 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.309 -3.127 -1.844 1.00 0.00 H new ATOM 154 N CYS A 11 -6.507 -2.211 -3.394 1.00 0.00 N ATOM 155 CA CYS A 11 -6.035 -3.524 -3.816 1.00 0.00 C ATOM 156 C CYS A 11 -7.172 -4.540 -3.812 1.00 0.00 C ATOM 157 O CYS A 11 -7.531 -5.082 -2.767 1.00 0.00 O ATOM 158 CB CYS A 11 -4.902 -4.001 -2.904 1.00 0.00 C ATOM 159 SG CYS A 11 -3.747 -5.161 -3.705 1.00 0.00 S ATOM 0 H CYS A 11 -6.417 -2.031 -2.394 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.657 -3.435 -4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.344 -3.134 -2.551 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.334 -4.482 -2.026 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.430 -6.104 -2.869 1.00 0.00 H new ATOM 164 N SER A 12 -7.731 -4.796 -4.991 1.00 0.00 N ATOM 165 CA SER A 12 -8.827 -5.748 -5.126 1.00 0.00 C ATOM 166 C SER A 12 -8.380 -7.150 -4.724 1.00 0.00 C ATOM 167 O SER A 12 -9.155 -7.921 -4.159 1.00 0.00 O ATOM 168 CB SER A 12 -9.347 -5.759 -6.564 1.00 0.00 C ATOM 169 OG SER A 12 -8.291 -5.576 -7.491 1.00 0.00 O ATOM 0 H SER A 12 -7.443 -4.358 -5.866 1.00 0.00 H new ATOM 0 HA SER A 12 -9.631 -5.436 -4.459 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.851 -6.705 -6.764 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.088 -4.970 -6.692 1.00 0.00 H new ATOM 0 HG SER A 12 -8.650 -5.589 -8.403 1.00 0.00 H new ATOM 175 N THR A 13 -7.124 -7.472 -5.019 1.00 0.00 N ATOM 176 CA THR A 13 -6.575 -8.780 -4.686 1.00 0.00 C ATOM 177 C THR A 13 -6.576 -8.998 -3.177 1.00 0.00 C ATOM 178 O THR A 13 -7.082 -10.007 -2.685 1.00 0.00 O ATOM 179 CB THR A 13 -5.152 -8.913 -5.232 1.00 0.00 C ATOM 180 OG1 THR A 13 -5.011 -8.196 -6.445 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.743 -10.346 -5.495 1.00 0.00 C ATOM 0 H THR A 13 -6.469 -6.846 -5.487 1.00 0.00 H new ATOM 0 HA THR A 13 -7.205 -9.541 -5.147 1.00 0.00 H new ATOM 0 HB THR A 13 -4.506 -8.505 -4.455 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.094 -8.292 -6.777 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.724 -10.369 -5.881 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.792 -10.915 -4.566 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.418 -10.788 -6.228 1.00 0.00 H new ATOM 189 N CYS A 14 -6.007 -8.044 -2.447 1.00 0.00 N ATOM 190 CA CYS A 14 -5.943 -8.126 -0.998 1.00 0.00 C ATOM 191 C CYS A 14 -7.301 -7.810 -0.375 1.00 0.00 C ATOM 192 O CYS A 14 -7.636 -8.320 0.694 1.00 0.00 O ATOM 193 CB CYS A 14 -4.879 -7.164 -0.475 1.00 0.00 C ATOM 194 SG CYS A 14 -3.174 -7.632 -0.917 1.00 0.00 S ATOM 0 H CYS A 14 -5.583 -7.204 -2.840 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.674 -9.144 -0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.083 -6.166 -0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.959 -7.106 0.610 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.411 -6.581 -0.875 1.00 0.00 H new ATOM 199 N ASP A 15 -8.083 -6.975 -1.064 1.00 0.00 N ATOM 200 CA ASP A 15 -9.419 -6.588 -0.602 1.00 0.00 C ATOM 201 C ASP A 15 -9.367 -5.444 0.410 1.00 0.00 C ATOM 202 O ASP A 15 -10.073 -5.463 1.418 1.00 0.00 O ATOM 203 CB ASP A 15 -10.156 -7.788 0.005 1.00 0.00 C ATOM 204 CG ASP A 15 -11.661 -7.678 -0.143 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.174 -7.990 -1.237 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.325 -7.278 0.836 1.00 0.00 O ATOM 0 H ASP A 15 -7.811 -6.551 -1.951 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.967 -6.237 -1.477 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.812 -8.703 -0.477 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.903 -7.870 1.062 1.00 0.00 H new ATOM 211 N ILE A 16 -8.542 -4.437 0.127 1.00 0.00 N ATOM 212 CA ILE A 16 -8.420 -3.278 1.008 1.00 0.00 C ATOM 213 C ILE A 16 -8.168 -2.009 0.201 1.00 0.00 C ATOM 214 O ILE A 16 -7.802 -2.069 -0.973 1.00 0.00 O ATOM 215 CB ILE A 16 -7.283 -3.447 2.037 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.324 -4.841 2.664 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.379 -2.381 3.118 1.00 0.00 C ATOM 218 CD1 ILE A 16 -6.543 -5.875 1.886 1.00 0.00 C ATOM 0 H ILE A 16 -7.950 -4.401 -0.703 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.365 -3.196 1.545 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.333 -3.331 1.516 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.929 -4.786 3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.362 -5.165 2.743 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.569 -2.516 3.835 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.300 -1.394 2.663 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.336 -2.469 3.632 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.616 -6.840 2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.952 -5.958 0.879 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.497 -5.574 1.829 1.00 0.00 H new ATOM 230 N SER A 17 -8.366 -0.862 0.840 1.00 0.00 N ATOM 231 CA SER A 17 -8.160 0.426 0.188 1.00 0.00 C ATOM 232 C SER A 17 -7.380 1.372 1.095 1.00 0.00 C ATOM 233 O SER A 17 -7.208 1.104 2.284 1.00 0.00 O ATOM 234 CB SER A 17 -9.504 1.052 -0.186 1.00 0.00 C ATOM 235 OG SER A 17 -9.369 1.927 -1.293 1.00 0.00 O ATOM 0 H SER A 17 -8.670 -0.798 1.812 1.00 0.00 H new ATOM 0 HA SER A 17 -7.581 0.259 -0.720 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.221 0.266 -0.425 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.904 1.599 0.668 1.00 0.00 H new ATOM 0 HG SER A 17 -10.242 2.313 -1.513 1.00 0.00 H new ATOM 241 N PHE A 18 -6.908 2.476 0.527 1.00 0.00 N ATOM 242 CA PHE A 18 -6.143 3.456 1.288 1.00 0.00 C ATOM 243 C PHE A 18 -6.516 4.877 0.879 1.00 0.00 C ATOM 244 O PHE A 18 -6.624 5.186 -0.307 1.00 0.00 O ATOM 245 CB PHE A 18 -4.644 3.227 1.085 1.00 0.00 C ATOM 246 CG PHE A 18 -4.245 1.781 1.157 1.00 0.00 C ATOM 247 CD1 PHE A 18 -3.897 1.203 2.367 1.00 0.00 C ATOM 248 CD2 PHE A 18 -4.221 0.998 0.013 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.530 -0.128 2.436 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.856 -0.334 0.076 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.511 -0.897 1.289 1.00 0.00 C ATOM 0 H PHE A 18 -7.041 2.714 -0.456 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.384 3.330 2.344 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.351 3.629 0.115 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.093 3.786 1.841 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.913 1.799 3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.490 1.433 -0.938 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.259 -0.566 3.385 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.841 -0.933 -0.822 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.227 -1.938 1.341 1.00 0.00 H new ATOM 261 N ASN A 19 -6.709 5.740 1.871 1.00 0.00 N ATOM 262 CA ASN A 19 -7.069 7.130 1.615 1.00 0.00 C ATOM 263 C ASN A 19 -5.889 7.899 1.026 1.00 0.00 C ATOM 264 O ASN A 19 -6.072 8.882 0.309 1.00 0.00 O ATOM 265 CB ASN A 19 -7.536 7.803 2.907 1.00 0.00 C ATOM 266 CG ASN A 19 -8.698 7.073 3.551 1.00 0.00 C ATOM 267 OD1 ASN A 19 -9.800 7.033 3.005 1.00 0.00 O ATOM 268 ND2 ASN A 19 -8.456 6.492 4.720 1.00 0.00 N ATOM 0 H ASN A 19 -6.622 5.502 2.859 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.884 7.141 0.891 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.705 7.849 3.610 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.830 8.831 2.693 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.200 5.987 5.202 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.527 6.551 5.136 1.00 0.00 H new ATOM 275 N TYR A 20 -4.678 7.444 1.333 1.00 0.00 N ATOM 276 CA TYR A 20 -3.470 8.090 0.833 1.00 0.00 C ATOM 277 C TYR A 20 -2.799 7.237 -0.237 1.00 0.00 C ATOM 278 O TYR A 20 -2.566 6.045 -0.039 1.00 0.00 O ATOM 279 CB TYR A 20 -2.492 8.348 1.982 1.00 0.00 C ATOM 280 CG TYR A 20 -3.072 9.194 3.092 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.606 10.449 2.827 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.084 8.740 4.405 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.137 11.227 3.840 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.613 9.511 5.422 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.138 10.752 5.135 1.00 0.00 C ATOM 286 OH TYR A 20 -4.665 11.523 6.145 1.00 0.00 O ATOM 0 H TYR A 20 -4.508 6.631 1.925 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.756 9.042 0.386 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.170 7.392 2.395 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.603 8.840 1.588 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.607 10.823 1.814 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.673 7.768 4.634 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.548 12.201 3.618 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.615 9.143 6.437 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.590 11.043 6.996 1.00 0.00 H new ATOM 296 N VAL A 21 -2.491 7.855 -1.372 1.00 0.00 N ATOM 297 CA VAL A 21 -1.844 7.153 -2.475 1.00 0.00 C ATOM 298 C VAL A 21 -0.517 6.548 -2.034 1.00 0.00 C ATOM 299 O VAL A 21 -0.140 5.463 -2.476 1.00 0.00 O ATOM 300 CB VAL A 21 -1.598 8.089 -3.673 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.113 7.299 -4.877 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.861 8.868 -4.010 1.00 0.00 C ATOM 0 H VAL A 21 -2.679 8.841 -1.553 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.520 6.356 -2.783 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.821 8.803 -3.400 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.945 7.977 -5.713 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.181 6.792 -4.628 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.865 6.560 -5.155 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.668 9.524 -4.859 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.661 8.172 -4.263 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.160 9.466 -3.149 1.00 0.00 H new ATOM 312 N LYS A 22 0.189 7.256 -1.157 1.00 0.00 N ATOM 313 CA LYS A 22 1.475 6.786 -0.652 1.00 0.00 C ATOM 314 C LYS A 22 1.339 5.396 -0.044 1.00 0.00 C ATOM 315 O LYS A 22 2.250 4.573 -0.135 1.00 0.00 O ATOM 316 CB LYS A 22 2.027 7.761 0.388 1.00 0.00 C ATOM 317 CG LYS A 22 2.901 8.855 -0.205 1.00 0.00 C ATOM 318 CD LYS A 22 2.160 9.641 -1.274 1.00 0.00 C ATOM 319 CE LYS A 22 2.881 10.935 -1.614 1.00 0.00 C ATOM 320 NZ LYS A 22 4.339 10.720 -1.819 1.00 0.00 N ATOM 0 H LYS A 22 -0.108 8.157 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 22 2.171 6.732 -1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.194 8.221 0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.606 7.204 1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.226 9.531 0.586 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.799 8.412 -0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.061 9.032 -2.172 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.151 9.865 -0.928 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.447 11.366 -2.516 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.730 11.657 -0.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.750 11.552 -2.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.802 10.579 -0.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.486 9.879 -2.413 1.00 0.00 H new ATOM 334 N THR A 23 0.190 5.139 0.572 1.00 0.00 N ATOM 335 CA THR A 23 -0.074 3.848 1.191 1.00 0.00 C ATOM 336 C THR A 23 -0.108 2.746 0.141 1.00 0.00 C ATOM 337 O THR A 23 0.535 1.708 0.292 1.00 0.00 O ATOM 338 CB THR A 23 -1.402 3.885 1.945 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.623 5.165 2.509 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.486 2.867 3.062 1.00 0.00 C ATOM 0 H THR A 23 -0.574 5.810 0.655 1.00 0.00 H new ATOM 0 HA THR A 23 0.731 3.636 1.895 1.00 0.00 H new ATOM 0 HB THR A 23 -2.163 3.646 1.202 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.479 5.169 2.986 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.454 2.948 3.556 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.371 1.864 2.650 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.693 3.055 3.786 1.00 0.00 H new ATOM 348 N TYR A 24 -0.863 2.981 -0.929 1.00 0.00 N ATOM 349 CA TYR A 24 -0.979 2.011 -2.009 1.00 0.00 C ATOM 350 C TYR A 24 0.383 1.736 -2.626 1.00 0.00 C ATOM 351 O TYR A 24 0.669 0.618 -3.057 1.00 0.00 O ATOM 352 CB TYR A 24 -1.945 2.519 -3.081 1.00 0.00 C ATOM 353 CG TYR A 24 -2.543 1.420 -3.930 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.223 0.359 -3.348 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.427 1.445 -5.315 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.770 -0.647 -4.121 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.972 0.443 -6.094 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.643 -0.601 -5.493 1.00 0.00 C ATOM 359 OH TYR A 24 -4.186 -1.601 -6.265 1.00 0.00 O ATOM 0 H TYR A 24 -1.403 3.835 -1.069 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.370 1.082 -1.594 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.751 3.073 -2.599 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.419 3.221 -3.728 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.326 0.319 -2.274 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.902 2.261 -5.790 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.295 -1.466 -3.652 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.873 0.477 -7.169 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.153 -1.644 -6.112 1.00 0.00 H new ATOM 369 N LEU A 25 1.225 2.761 -2.654 1.00 0.00 N ATOM 370 CA LEU A 25 2.566 2.628 -3.209 1.00 0.00 C ATOM 371 C LEU A 25 3.405 1.707 -2.338 1.00 0.00 C ATOM 372 O LEU A 25 3.911 0.685 -2.799 1.00 0.00 O ATOM 373 CB LEU A 25 3.235 4.000 -3.325 1.00 0.00 C ATOM 374 CG LEU A 25 3.019 4.713 -4.661 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.536 4.829 -4.971 1.00 0.00 C ATOM 376 CD2 LEU A 25 3.671 6.088 -4.641 1.00 0.00 C ATOM 0 H LEU A 25 1.004 3.692 -2.300 1.00 0.00 H new ATOM 0 HA LEU A 25 2.488 2.195 -4.206 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.861 4.639 -2.525 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.306 3.880 -3.163 1.00 0.00 H new ATOM 0 HG LEU A 25 3.487 4.121 -5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.403 5.339 -5.925 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.097 3.833 -5.027 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.043 5.399 -4.183 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.508 6.582 -5.599 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.231 6.688 -3.844 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.741 5.981 -4.466 1.00 0.00 H new ATOM 388 N ALA A 26 3.537 2.074 -1.071 1.00 0.00 N ATOM 389 CA ALA A 26 4.302 1.281 -0.124 1.00 0.00 C ATOM 390 C ALA A 26 3.698 -0.111 0.032 1.00 0.00 C ATOM 391 O ALA A 26 4.367 -1.045 0.475 1.00 0.00 O ATOM 392 CB ALA A 26 4.371 1.984 1.223 1.00 0.00 C ATOM 0 H ALA A 26 3.122 2.918 -0.676 1.00 0.00 H new ATOM 0 HA ALA A 26 5.315 1.171 -0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.947 1.377 1.921 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.853 2.954 1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.363 2.125 1.612 1.00 0.00 H new ATOM 398 N HIS A 27 2.428 -0.243 -0.340 1.00 0.00 N ATOM 399 CA HIS A 27 1.729 -1.518 -0.247 1.00 0.00 C ATOM 400 C HIS A 27 2.223 -2.485 -1.317 1.00 0.00 C ATOM 401 O HIS A 27 2.756 -3.550 -1.005 1.00 0.00 O ATOM 402 CB HIS A 27 0.218 -1.302 -0.386 1.00 0.00 C ATOM 403 CG HIS A 27 -0.577 -2.571 -0.396 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.210 -3.091 0.711 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.842 -3.428 -1.415 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.825 -4.223 0.339 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.633 -4.471 -0.941 1.00 0.00 N ATOM 0 H HIS A 27 1.862 0.521 -0.710 1.00 0.00 H new ATOM 0 HA HIS A 27 1.937 -1.954 0.730 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.127 -0.675 0.436 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.022 -0.755 -1.308 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.211 -2.687 1.648 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.494 -3.318 -2.432 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.403 -4.850 1.002 1.00 0.00 H new ATOM 415 N LYS A 28 2.048 -2.108 -2.578 1.00 0.00 N ATOM 416 CA LYS A 28 2.484 -2.947 -3.689 1.00 0.00 C ATOM 417 C LYS A 28 4.000 -3.123 -3.677 1.00 0.00 C ATOM 418 O LYS A 28 4.532 -4.036 -4.308 1.00 0.00 O ATOM 419 CB LYS A 28 2.038 -2.342 -5.021 1.00 0.00 C ATOM 420 CG LYS A 28 2.366 -0.864 -5.158 1.00 0.00 C ATOM 421 CD LYS A 28 2.840 -0.526 -6.563 1.00 0.00 C ATOM 422 CE LYS A 28 1.725 -0.691 -7.583 1.00 0.00 C ATOM 423 NZ LYS A 28 1.857 -1.959 -8.351 1.00 0.00 N ATOM 0 H LYS A 28 1.609 -1.230 -2.857 1.00 0.00 H new ATOM 0 HA LYS A 28 2.022 -3.927 -3.573 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.513 -2.888 -5.836 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.962 -2.479 -5.130 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.484 -0.271 -4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.138 -0.593 -4.438 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.207 0.500 -6.587 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.677 -1.171 -6.830 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.762 -0.674 -7.073 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.736 0.153 -8.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.286 -1.901 -9.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.855 -2.110 -8.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.523 -2.754 -7.769 1.00 0.00 H new ATOM 437 N GLN A 29 4.692 -2.245 -2.956 1.00 0.00 N ATOM 438 CA GLN A 29 6.145 -2.306 -2.865 1.00 0.00 C ATOM 439 C GLN A 29 6.599 -3.586 -2.171 1.00 0.00 C ATOM 440 O GLN A 29 7.232 -4.445 -2.785 1.00 0.00 O ATOM 441 CB GLN A 29 6.681 -1.087 -2.112 1.00 0.00 C ATOM 442 CG GLN A 29 6.641 0.196 -2.925 1.00 0.00 C ATOM 443 CD GLN A 29 7.975 0.526 -3.563 1.00 0.00 C ATOM 444 OE1 GLN A 29 8.963 -0.182 -3.365 1.00 0.00 O ATOM 445 NE2 GLN A 29 8.012 1.606 -4.336 1.00 0.00 N ATOM 0 H GLN A 29 4.268 -1.483 -2.427 1.00 0.00 H new ATOM 0 HA GLN A 29 6.545 -2.305 -3.879 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.099 -0.948 -1.201 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.709 -1.282 -1.807 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.883 0.105 -3.703 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.337 1.021 -2.280 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.169 2.164 -4.473 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.883 1.877 -4.793 1.00 0.00 H new ATOM 454 N PHE A 30 6.281 -3.706 -0.885 1.00 0.00 N ATOM 455 CA PHE A 30 6.669 -4.881 -0.112 1.00 0.00 C ATOM 456 C PHE A 30 5.606 -5.265 0.918 1.00 0.00 C ATOM 457 O PHE A 30 5.872 -6.053 1.826 1.00 0.00 O ATOM 458 CB PHE A 30 7.996 -4.631 0.604 1.00 0.00 C ATOM 459 CG PHE A 30 8.247 -3.188 0.942 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.771 -2.646 2.126 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.956 -2.373 0.075 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.000 -1.320 2.438 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.189 -1.045 0.382 1.00 0.00 C ATOM 464 CZ PHE A 30 8.709 -0.518 1.565 1.00 0.00 C ATOM 0 H PHE A 30 5.758 -3.007 -0.358 1.00 0.00 H new ATOM 0 HA PHE A 30 6.776 -5.706 -0.816 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.017 -5.217 1.523 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.810 -4.993 -0.024 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.215 -3.268 2.812 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.332 -2.780 -0.852 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.625 -0.910 3.364 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.745 -0.421 -0.302 1.00 0.00 H new ATOM 0 HZ PHE A 30 8.888 0.519 1.807 1.00 0.00 H new ATOM 474 N TYR A 31 4.409 -4.713 0.776 1.00 0.00 N ATOM 475 CA TYR A 31 3.321 -5.010 1.702 1.00 0.00 C ATOM 476 C TYR A 31 2.236 -5.850 1.030 1.00 0.00 C ATOM 477 O TYR A 31 1.338 -6.368 1.696 1.00 0.00 O ATOM 478 CB TYR A 31 2.718 -3.714 2.247 1.00 0.00 C ATOM 479 CG TYR A 31 2.596 -3.688 3.754 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.697 -3.941 4.563 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.381 -3.410 4.368 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.590 -3.919 5.940 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.266 -3.387 5.744 1.00 0.00 C ATOM 484 CZ TYR A 31 2.373 -3.641 6.527 1.00 0.00 C ATOM 485 OH TYR A 31 2.263 -3.617 7.898 1.00 0.00 O ATOM 0 H TYR A 31 4.165 -4.059 0.032 1.00 0.00 H new ATOM 0 HA TYR A 31 3.734 -5.587 2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.334 -2.874 1.927 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.730 -3.570 1.809 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.652 -4.158 4.108 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.512 -3.209 3.759 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.455 -4.119 6.554 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.314 -3.171 6.205 1.00 0.00 H new ATOM 0 HH TYR A 31 1.340 -3.405 8.148 1.00 0.00 H new ATOM 495 N CYS A 32 2.320 -5.980 -0.291 1.00 0.00 N ATOM 496 CA CYS A 32 1.344 -6.755 -1.045 1.00 0.00 C ATOM 497 C CYS A 32 1.835 -8.181 -1.267 1.00 0.00 C ATOM 498 O CYS A 32 3.036 -8.448 -1.239 1.00 0.00 O ATOM 499 CB CYS A 32 1.065 -6.082 -2.389 1.00 0.00 C ATOM 500 SG CYS A 32 -0.385 -6.748 -3.267 1.00 0.00 S ATOM 0 H CYS A 32 3.054 -5.558 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 32 0.421 -6.797 -0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.918 -5.014 -2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.943 -6.189 -3.026 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.317 -7.038 -2.408 1.00 0.00 H new