USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=12 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 -135:sc= 0.356 USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0.131 USER MOD Set 1.3: A 14 CYS SG : rot 163:sc= 1.07 USER MOD Set 1.4: A 27 HIS : no HE2:sc= -1.11 K(o=0.87,f=0.27) USER MOD Set 1.5: A 32 CYS SG : rot 38:sc= 0.43 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.0558 X(o=0.056,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= -0.997 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= -0.0109 K(o=-0.011,f=-0.64) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.814 0.954 -4.213 1.00 0.00 N ATOM 134 CA TYR A 10 -7.670 -0.166 -3.836 1.00 0.00 C ATOM 135 C TYR A 10 -7.120 -1.479 -4.386 1.00 0.00 C ATOM 136 O TYR A 10 -7.199 -1.740 -5.586 1.00 0.00 O ATOM 137 CB TYR A 10 -9.093 0.060 -4.350 1.00 0.00 C ATOM 138 CG TYR A 10 -10.099 -0.933 -3.813 1.00 0.00 C ATOM 139 CD1 TYR A 10 -10.057 -2.269 -4.192 1.00 0.00 C ATOM 140 CD2 TYR A 10 -11.091 -0.534 -2.925 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.976 -3.179 -3.703 1.00 0.00 C ATOM 142 CE2 TYR A 10 -12.011 -1.439 -2.430 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.950 -2.759 -2.823 1.00 0.00 C ATOM 144 OH TYR A 10 -12.865 -3.662 -2.334 1.00 0.00 O ATOM 0 HA TYR A 10 -7.689 -0.229 -2.748 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.411 1.067 -4.081 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.089 0.007 -5.439 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.294 -2.602 -4.880 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.144 0.500 -2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.931 -4.214 -4.009 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.774 -1.114 -1.739 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.482 -3.205 -1.725 1.00 0.00 H new ATOM 154 N CYS A 11 -6.566 -2.303 -3.503 1.00 0.00 N ATOM 155 CA CYS A 11 -6.010 -3.589 -3.906 1.00 0.00 C ATOM 156 C CYS A 11 -7.068 -4.683 -3.824 1.00 0.00 C ATOM 157 O CYS A 11 -7.260 -5.298 -2.775 1.00 0.00 O ATOM 158 CB CYS A 11 -4.810 -3.950 -3.028 1.00 0.00 C ATOM 159 SG CYS A 11 -3.622 -5.082 -3.822 1.00 0.00 S ATOM 0 H CYS A 11 -6.490 -2.104 -2.506 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.677 -3.507 -4.941 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.290 -3.034 -2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.172 -4.407 -2.107 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.287 -6.017 -2.984 1.00 0.00 H new ATOM 164 N SER A 12 -7.756 -4.914 -4.937 1.00 0.00 N ATOM 165 CA SER A 12 -8.803 -5.930 -4.998 1.00 0.00 C ATOM 166 C SER A 12 -8.267 -7.301 -4.596 1.00 0.00 C ATOM 167 O SER A 12 -8.928 -8.048 -3.875 1.00 0.00 O ATOM 168 CB SER A 12 -9.394 -5.996 -6.407 1.00 0.00 C ATOM 169 OG SER A 12 -10.703 -6.542 -6.386 1.00 0.00 O ATOM 0 H SER A 12 -7.608 -4.411 -5.812 1.00 0.00 H new ATOM 0 HA SER A 12 -9.584 -5.648 -4.292 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.420 -4.996 -6.841 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.753 -6.604 -7.046 1.00 0.00 H new ATOM 0 HG SER A 12 -11.060 -6.572 -7.298 1.00 0.00 H new ATOM 175 N THR A 13 -7.067 -7.627 -5.067 1.00 0.00 N ATOM 176 CA THR A 13 -6.448 -8.910 -4.755 1.00 0.00 C ATOM 177 C THR A 13 -6.313 -9.098 -3.246 1.00 0.00 C ATOM 178 O THR A 13 -6.555 -10.185 -2.722 1.00 0.00 O ATOM 179 CB THR A 13 -5.073 -9.016 -5.422 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.887 -7.970 -6.360 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.863 -10.326 -6.149 1.00 0.00 C ATOM 0 H THR A 13 -6.505 -7.021 -5.665 1.00 0.00 H new ATOM 0 HA THR A 13 -7.092 -9.699 -5.144 1.00 0.00 H new ATOM 0 HB THR A 13 -4.351 -8.948 -4.608 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.003 -8.055 -6.773 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.870 -10.337 -6.599 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.951 -11.152 -5.443 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.616 -10.434 -6.929 1.00 0.00 H new ATOM 189 N CYS A 14 -5.927 -8.032 -2.555 1.00 0.00 N ATOM 190 CA CYS A 14 -5.759 -8.073 -1.111 1.00 0.00 C ATOM 191 C CYS A 14 -7.079 -7.791 -0.398 1.00 0.00 C ATOM 192 O CYS A 14 -7.271 -8.188 0.752 1.00 0.00 O ATOM 193 CB CYS A 14 -4.710 -7.050 -0.683 1.00 0.00 C ATOM 194 SG CYS A 14 -2.995 -7.545 -1.043 1.00 0.00 S ATOM 0 H CYS A 14 -5.724 -7.125 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.427 -9.073 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.916 -6.104 -1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.808 -6.872 0.388 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.223 -6.500 -0.995 1.00 0.00 H new ATOM 199 N ASP A 15 -7.985 -7.099 -1.086 1.00 0.00 N ATOM 200 CA ASP A 15 -9.288 -6.756 -0.521 1.00 0.00 C ATOM 201 C ASP A 15 -9.159 -5.623 0.492 1.00 0.00 C ATOM 202 O ASP A 15 -9.687 -5.703 1.601 1.00 0.00 O ATOM 203 CB ASP A 15 -9.931 -7.981 0.139 1.00 0.00 C ATOM 204 CG ASP A 15 -11.445 -7.895 0.164 1.00 0.00 C ATOM 205 OD1 ASP A 15 -11.989 -7.287 1.110 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.085 -8.436 -0.762 1.00 0.00 O ATOM 0 H ASP A 15 -7.840 -6.764 -2.038 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.929 -6.421 -1.336 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.630 -8.880 -0.398 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.558 -8.079 1.159 1.00 0.00 H new ATOM 211 N ILE A 16 -8.451 -4.565 0.102 1.00 0.00 N ATOM 212 CA ILE A 16 -8.252 -3.414 0.974 1.00 0.00 C ATOM 213 C ILE A 16 -8.097 -2.133 0.160 1.00 0.00 C ATOM 214 O ILE A 16 -7.844 -2.179 -1.043 1.00 0.00 O ATOM 215 CB ILE A 16 -7.009 -3.588 1.872 1.00 0.00 C ATOM 216 CG1 ILE A 16 -6.894 -5.035 2.359 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.070 -2.632 3.054 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.663 -5.294 3.200 1.00 0.00 C ATOM 0 H ILE A 16 -8.006 -4.483 -0.812 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.137 -3.342 1.606 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.123 -3.353 1.282 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.781 -5.285 2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.881 -5.700 1.496 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.186 -2.767 3.677 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.104 -1.605 2.690 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.964 -2.838 3.643 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.647 -6.339 3.510 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.770 -5.076 2.615 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.684 -4.654 4.082 1.00 0.00 H new ATOM 230 N SER A 17 -8.250 -0.993 0.825 1.00 0.00 N ATOM 231 CA SER A 17 -8.127 0.300 0.164 1.00 0.00 C ATOM 232 C SER A 17 -7.390 1.297 1.053 1.00 0.00 C ATOM 233 O SER A 17 -7.404 1.178 2.278 1.00 0.00 O ATOM 234 CB SER A 17 -9.510 0.847 -0.199 1.00 0.00 C ATOM 235 OG SER A 17 -10.525 0.214 0.561 1.00 0.00 O ATOM 0 H SER A 17 -8.460 -0.939 1.822 1.00 0.00 H new ATOM 0 HA SER A 17 -7.550 0.159 -0.750 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.537 1.922 -0.023 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.698 0.693 -1.262 1.00 0.00 H new ATOM 0 HG SER A 17 -11.398 0.582 0.311 1.00 0.00 H new ATOM 241 N PHE A 18 -6.747 2.278 0.428 1.00 0.00 N ATOM 242 CA PHE A 18 -6.004 3.295 1.165 1.00 0.00 C ATOM 243 C PHE A 18 -6.257 4.682 0.584 1.00 0.00 C ATOM 244 O PHE A 18 -5.918 4.955 -0.567 1.00 0.00 O ATOM 245 CB PHE A 18 -4.506 2.984 1.136 1.00 0.00 C ATOM 246 CG PHE A 18 -4.189 1.522 1.287 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.167 0.930 2.539 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.915 0.742 0.175 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.876 -0.414 2.680 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.623 -0.602 0.310 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.604 -1.180 1.564 1.00 0.00 C ATOM 0 H PHE A 18 -6.725 2.391 -0.586 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.351 3.284 2.198 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.088 3.342 0.195 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.013 3.538 1.935 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.380 1.525 3.415 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.930 1.189 -0.808 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.861 -0.864 3.662 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.410 -1.199 -0.564 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.377 -2.230 1.672 1.00 0.00 H new ATOM 261 N ASN A 19 -6.856 5.554 1.387 1.00 0.00 N ATOM 262 CA ASN A 19 -7.157 6.915 0.953 1.00 0.00 C ATOM 263 C ASN A 19 -5.884 7.649 0.540 1.00 0.00 C ATOM 264 O ASN A 19 -5.888 8.431 -0.410 1.00 0.00 O ATOM 265 CB ASN A 19 -7.863 7.685 2.071 1.00 0.00 C ATOM 266 CG ASN A 19 -8.922 8.632 1.539 1.00 0.00 C ATOM 267 OD1 ASN A 19 -10.074 8.598 1.970 1.00 0.00 O ATOM 268 ND2 ASN A 19 -8.534 9.484 0.598 1.00 0.00 N ATOM 0 H ASN A 19 -7.143 5.343 2.343 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.818 6.856 0.088 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.324 6.978 2.760 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.126 8.251 2.641 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.202 10.146 0.203 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.568 9.477 0.270 1.00 0.00 H new ATOM 275 N TYR A 20 -4.798 7.392 1.262 1.00 0.00 N ATOM 276 CA TYR A 20 -3.518 8.029 0.970 1.00 0.00 C ATOM 277 C TYR A 20 -2.764 7.263 -0.111 1.00 0.00 C ATOM 278 O TYR A 20 -2.528 6.062 0.015 1.00 0.00 O ATOM 279 CB TYR A 20 -2.667 8.116 2.239 1.00 0.00 C ATOM 280 CG TYR A 20 -3.431 8.607 3.449 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.623 9.965 3.668 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.959 7.712 4.371 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.319 10.418 4.772 1.00 0.00 C ATOM 284 CE2 TYR A 20 -4.657 8.158 5.478 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.834 9.510 5.673 1.00 0.00 C ATOM 286 OH TYR A 20 -5.528 9.957 6.774 1.00 0.00 O ATOM 0 H TYR A 20 -4.778 6.748 2.053 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.716 9.037 0.604 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.253 7.132 2.456 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.825 8.783 2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.222 10.679 2.964 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.822 6.651 4.221 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.459 11.477 4.929 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -5.061 7.450 6.186 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.825 9.190 7.307 1.00 0.00 H new ATOM 296 N VAL A 21 -2.385 7.968 -1.172 1.00 0.00 N ATOM 297 CA VAL A 21 -1.656 7.355 -2.275 1.00 0.00 C ATOM 298 C VAL A 21 -0.353 6.732 -1.787 1.00 0.00 C ATOM 299 O VAL A 21 0.043 5.660 -2.245 1.00 0.00 O ATOM 300 CB VAL A 21 -1.340 8.379 -3.383 1.00 0.00 C ATOM 301 CG1 VAL A 21 -0.718 7.690 -4.588 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.597 9.139 -3.783 1.00 0.00 C ATOM 0 H VAL A 21 -2.571 8.964 -1.291 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.299 6.577 -2.687 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.618 9.097 -2.993 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.502 8.430 -5.359 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.207 7.198 -4.288 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.413 6.948 -4.981 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.354 9.857 -4.566 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.344 8.437 -4.153 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.994 9.668 -2.916 1.00 0.00 H new ATOM 312 N LYS A 22 0.308 7.409 -0.853 1.00 0.00 N ATOM 313 CA LYS A 22 1.565 6.918 -0.298 1.00 0.00 C ATOM 314 C LYS A 22 1.395 5.509 0.258 1.00 0.00 C ATOM 315 O LYS A 22 2.320 4.699 0.221 1.00 0.00 O ATOM 316 CB LYS A 22 2.067 7.858 0.800 1.00 0.00 C ATOM 317 CG LYS A 22 0.977 8.308 1.760 1.00 0.00 C ATOM 318 CD LYS A 22 0.678 9.791 1.613 1.00 0.00 C ATOM 319 CE LYS A 22 1.770 10.645 2.238 1.00 0.00 C ATOM 320 NZ LYS A 22 1.237 11.936 2.756 1.00 0.00 N ATOM 0 H LYS A 22 -0.006 8.299 -0.465 1.00 0.00 H new ATOM 0 HA LYS A 22 2.302 6.888 -1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.853 7.357 1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.518 8.736 0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.069 7.733 1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.285 8.098 2.784 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.580 10.040 0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.278 10.019 2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.241 10.094 3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.545 10.843 1.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.012 12.489 3.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.810 12.474 1.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.516 11.748 3.481 1.00 0.00 H new ATOM 334 N THR A 23 0.202 5.225 0.768 1.00 0.00 N ATOM 335 CA THR A 23 -0.099 3.914 1.328 1.00 0.00 C ATOM 336 C THR A 23 -0.076 2.847 0.241 1.00 0.00 C ATOM 337 O THR A 23 0.552 1.799 0.396 1.00 0.00 O ATOM 338 CB THR A 23 -1.466 3.930 2.008 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.582 5.043 2.876 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.749 2.683 2.816 1.00 0.00 C ATOM 0 H THR A 23 -0.573 5.887 0.805 1.00 0.00 H new ATOM 0 HA THR A 23 0.665 3.676 2.068 1.00 0.00 H new ATOM 0 HB THR A 23 -2.191 3.987 1.196 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.465 5.036 3.300 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.736 2.761 3.272 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.719 1.811 2.162 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.996 2.577 3.597 1.00 0.00 H new ATOM 348 N TYR A 24 -0.765 3.122 -0.863 1.00 0.00 N ATOM 349 CA TYR A 24 -0.821 2.188 -1.980 1.00 0.00 C ATOM 350 C TYR A 24 0.571 1.949 -2.546 1.00 0.00 C ATOM 351 O TYR A 24 0.884 0.854 -3.013 1.00 0.00 O ATOM 352 CB TYR A 24 -1.747 2.720 -3.074 1.00 0.00 C ATOM 353 CG TYR A 24 -2.325 1.638 -3.958 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.897 0.497 -3.410 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.300 1.758 -5.342 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.427 -0.493 -4.215 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.827 0.773 -6.154 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.389 -0.352 -5.585 1.00 0.00 C ATOM 359 OH TYR A 24 -3.916 -1.335 -6.391 1.00 0.00 O ATOM 0 H TYR A 24 -1.291 3.984 -1.007 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.217 1.241 -1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.564 3.273 -2.610 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.195 3.427 -3.693 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.928 0.382 -2.337 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.861 2.637 -5.791 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.869 -1.373 -3.772 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.800 0.882 -7.228 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.809 -1.079 -7.331 1.00 0.00 H new ATOM 369 N LEU A 25 1.406 2.979 -2.493 1.00 0.00 N ATOM 370 CA LEU A 25 2.770 2.878 -2.992 1.00 0.00 C ATOM 371 C LEU A 25 3.575 1.914 -2.136 1.00 0.00 C ATOM 372 O LEU A 25 4.095 0.912 -2.625 1.00 0.00 O ATOM 373 CB LEU A 25 3.438 4.255 -3.007 1.00 0.00 C ATOM 374 CG LEU A 25 3.244 5.056 -4.295 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.235 6.547 -4.000 1.00 0.00 C ATOM 376 CD2 LEU A 25 4.333 4.715 -5.302 1.00 0.00 C ATOM 0 H LEU A 25 1.162 3.892 -2.110 1.00 0.00 H new ATOM 0 HA LEU A 25 2.737 2.497 -4.013 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.050 4.839 -2.172 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.507 4.125 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 25 2.280 4.787 -4.727 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.096 7.101 -4.928 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.419 6.777 -3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.183 6.834 -3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.180 5.294 -6.213 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.308 4.955 -4.879 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.292 3.651 -5.537 1.00 0.00 H new ATOM 388 N ALA A 26 3.663 2.221 -0.849 1.00 0.00 N ATOM 389 CA ALA A 26 4.391 1.381 0.088 1.00 0.00 C ATOM 390 C ALA A 26 3.792 -0.020 0.144 1.00 0.00 C ATOM 391 O ALA A 26 4.453 -0.973 0.556 1.00 0.00 O ATOM 392 CB ALA A 26 4.398 2.014 1.471 1.00 0.00 C ATOM 0 H ALA A 26 3.238 3.048 -0.431 1.00 0.00 H new ATOM 0 HA ALA A 26 5.420 1.294 -0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.947 1.374 2.162 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.879 2.991 1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.373 2.132 1.822 1.00 0.00 H new ATOM 398 N HIS A 27 2.537 -0.137 -0.277 1.00 0.00 N ATOM 399 CA HIS A 27 1.844 -1.419 -0.280 1.00 0.00 C ATOM 400 C HIS A 27 2.386 -2.321 -1.381 1.00 0.00 C ATOM 401 O HIS A 27 2.918 -3.397 -1.109 1.00 0.00 O ATOM 402 CB HIS A 27 0.339 -1.206 -0.465 1.00 0.00 C ATOM 403 CG HIS A 27 -0.452 -2.478 -0.494 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.098 -3.006 0.602 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.701 -3.329 -1.522 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.705 -4.136 0.216 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.496 -4.377 -1.064 1.00 0.00 N ATOM 0 H HIS A 27 1.978 0.644 -0.621 1.00 0.00 H new ATOM 0 HA HIS A 27 2.017 -1.906 0.680 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.032 -0.577 0.344 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.170 -0.662 -1.395 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.112 -2.607 1.541 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.340 -3.212 -2.533 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.290 -4.768 0.868 1.00 0.00 H new ATOM 415 N LYS A 28 2.255 -1.876 -2.625 1.00 0.00 N ATOM 416 CA LYS A 28 2.740 -2.647 -3.763 1.00 0.00 C ATOM 417 C LYS A 28 4.259 -2.796 -3.713 1.00 0.00 C ATOM 418 O LYS A 28 4.828 -3.659 -4.381 1.00 0.00 O ATOM 419 CB LYS A 28 2.323 -1.980 -5.074 1.00 0.00 C ATOM 420 CG LYS A 28 0.839 -1.654 -5.146 1.00 0.00 C ATOM 421 CD LYS A 28 0.589 -0.362 -5.908 1.00 0.00 C ATOM 422 CE LYS A 28 0.917 -0.514 -7.385 1.00 0.00 C ATOM 423 NZ LYS A 28 0.921 0.797 -8.091 1.00 0.00 N ATOM 0 H LYS A 28 1.818 -0.988 -2.871 1.00 0.00 H new ATOM 0 HA LYS A 28 2.294 -3.640 -3.713 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.895 -1.061 -5.202 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.583 -2.636 -5.905 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.309 -2.473 -5.632 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.435 -1.567 -4.137 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.454 -0.067 -5.794 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.194 0.437 -5.480 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.893 -0.988 -7.493 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.188 -1.176 -7.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.149 0.650 -9.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.017 1.238 -8.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.634 1.420 -7.662 1.00 0.00 H new ATOM 437 N GLN A 29 4.909 -1.952 -2.918 1.00 0.00 N ATOM 438 CA GLN A 29 6.359 -1.992 -2.784 1.00 0.00 C ATOM 439 C GLN A 29 6.815 -3.299 -2.145 1.00 0.00 C ATOM 440 O GLN A 29 7.496 -4.106 -2.780 1.00 0.00 O ATOM 441 CB GLN A 29 6.848 -0.807 -1.950 1.00 0.00 C ATOM 442 CG GLN A 29 6.840 0.513 -2.704 1.00 0.00 C ATOM 443 CD GLN A 29 8.190 0.849 -3.305 1.00 0.00 C ATOM 444 OE1 GLN A 29 9.002 -0.036 -3.571 1.00 0.00 O ATOM 445 NE2 GLN A 29 8.438 2.136 -3.521 1.00 0.00 N ATOM 0 H GLN A 29 4.453 -1.232 -2.357 1.00 0.00 H new ATOM 0 HA GLN A 29 6.790 -1.929 -3.783 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.220 -0.713 -1.064 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.861 -1.011 -1.603 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.094 0.469 -3.497 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.539 1.312 -2.027 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.736 2.837 -3.285 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.331 2.423 -3.922 1.00 0.00 H new ATOM 454 N PHE A 30 6.446 -3.502 -0.883 1.00 0.00 N ATOM 455 CA PHE A 30 6.832 -4.712 -0.163 1.00 0.00 C ATOM 456 C PHE A 30 5.773 -5.138 0.851 1.00 0.00 C ATOM 457 O PHE A 30 6.053 -5.929 1.751 1.00 0.00 O ATOM 458 CB PHE A 30 8.160 -4.495 0.559 1.00 0.00 C ATOM 459 CG PHE A 30 8.404 -3.070 0.974 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.498 -2.406 1.785 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.540 -2.398 0.555 1.00 0.00 C ATOM 462 CE1 PHE A 30 7.720 -1.097 2.169 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.768 -1.089 0.935 1.00 0.00 C ATOM 464 CZ PHE A 30 8.857 -0.438 1.744 1.00 0.00 C ATOM 0 H PHE A 30 5.883 -2.848 -0.340 1.00 0.00 H new ATOM 0 HA PHE A 30 6.933 -5.507 -0.902 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.189 -5.131 1.444 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.973 -4.818 -0.092 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.608 -2.917 2.121 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.256 -2.903 -0.076 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.005 -0.590 2.801 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.657 -0.576 0.600 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.034 0.584 2.044 1.00 0.00 H new ATOM 474 N TYR A 31 4.561 -4.620 0.705 1.00 0.00 N ATOM 475 CA TYR A 31 3.475 -4.962 1.618 1.00 0.00 C ATOM 476 C TYR A 31 2.451 -5.862 0.934 1.00 0.00 C ATOM 477 O TYR A 31 1.709 -6.588 1.594 1.00 0.00 O ATOM 478 CB TYR A 31 2.797 -3.693 2.137 1.00 0.00 C ATOM 479 CG TYR A 31 2.615 -3.676 3.639 1.00 0.00 C ATOM 480 CD1 TYR A 31 1.526 -4.302 4.233 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.531 -3.033 4.461 1.00 0.00 C ATOM 482 CE1 TYR A 31 1.356 -4.288 5.605 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.369 -3.015 5.834 1.00 0.00 C ATOM 484 CZ TYR A 31 2.280 -3.644 6.400 1.00 0.00 C ATOM 485 OH TYR A 31 2.116 -3.627 7.766 1.00 0.00 O ATOM 0 H TYR A 31 4.304 -3.964 -0.033 1.00 0.00 H new ATOM 0 HA TYR A 31 3.900 -5.506 2.461 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.390 -2.827 1.841 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.822 -3.590 1.660 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.801 -4.808 3.613 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.384 -2.539 4.020 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.504 -4.779 6.052 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.091 -2.511 6.460 1.00 0.00 H new ATOM 0 HH TYR A 31 2.855 -3.133 8.178 1.00 0.00 H new ATOM 495 N CYS A 32 2.418 -5.809 -0.393 1.00 0.00 N ATOM 496 CA CYS A 32 1.488 -6.617 -1.169 1.00 0.00 C ATOM 497 C CYS A 32 2.035 -8.025 -1.378 1.00 0.00 C ATOM 498 O CYS A 32 3.248 -8.237 -1.370 1.00 0.00 O ATOM 499 CB CYS A 32 1.219 -5.953 -2.520 1.00 0.00 C ATOM 500 SG CYS A 32 -0.222 -6.629 -3.406 1.00 0.00 S ATOM 0 H CYS A 32 3.027 -5.213 -0.954 1.00 0.00 H new ATOM 0 HA CYS A 32 0.553 -6.692 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.068 -4.885 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.103 -6.062 -3.149 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.161 -6.914 -2.553 1.00 0.00 H new