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 24 TYR OH : rot 73:sc= 1.14 USER MOD Set 1.2: A 28 LYS NZ :NH3+ 179:sc= 0.2 (180deg=0) USER MOD Set 2.1: A 11 CYS SG : rot -146:sc= 0.42 USER MOD Set 2.2: A 13 THR OG1 : rot 180:sc= 0.0519 USER MOD Set 2.3: A 14 CYS SG : rot 149:sc= 1.04 USER MOD Set 2.4: A 27 HIS : no HE2:sc= -1.32 K(o=0.59,f=-0.36) USER MOD Set 2.5: A 32 CYS SG : rot 47:sc= 0.405 USER MOD Single : A 10 TYR OH : rot 106:sc= 0.225 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.602 USER MOD Single : A 19 ASN : amide:sc= -0.267 X(o=-0.27,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= -0.414 USER MOD Single : A 29 GLN :FLIP amide:sc= -3.76! C(o=-4.7!,f=-3.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.743 1.211 -3.988 1.00 0.00 N ATOM 134 CA TYR A 10 -7.463 0.013 -3.577 1.00 0.00 C ATOM 135 C TYR A 10 -6.882 -1.226 -4.252 1.00 0.00 C ATOM 136 O TYR A 10 -6.864 -1.326 -5.478 1.00 0.00 O ATOM 137 CB TYR A 10 -8.950 0.144 -3.920 1.00 0.00 C ATOM 138 CG TYR A 10 -9.777 -1.055 -3.514 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.668 -2.262 -4.193 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.670 -0.979 -2.452 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.425 -3.359 -3.826 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.429 -2.072 -2.078 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.302 -3.259 -2.768 1.00 0.00 C ATOM 144 OH TYR A 10 -12.056 -4.349 -2.397 1.00 0.00 O ATOM 0 HA TYR A 10 -7.354 -0.096 -2.498 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.350 1.032 -3.430 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.054 0.298 -4.994 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.980 -2.345 -5.022 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.773 -0.051 -1.910 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.329 -4.290 -4.366 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.118 -1.997 -1.250 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.695 -4.730 -1.569 1.00 0.00 H new ATOM 154 N CYS A 11 -6.409 -2.168 -3.443 1.00 0.00 N ATOM 155 CA CYS A 11 -5.831 -3.402 -3.965 1.00 0.00 C ATOM 156 C CYS A 11 -6.919 -4.434 -4.244 1.00 0.00 C ATOM 157 O CYS A 11 -7.553 -4.944 -3.321 1.00 0.00 O ATOM 158 CB CYS A 11 -4.809 -3.971 -2.980 1.00 0.00 C ATOM 159 SG CYS A 11 -3.644 -5.161 -3.724 1.00 0.00 S ATOM 0 H CYS A 11 -6.414 -2.101 -2.425 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.326 -3.170 -4.903 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.243 -3.148 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.340 -4.460 -2.163 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.338 -6.073 -2.850 1.00 0.00 H new ATOM 164 N SER A 12 -7.133 -4.732 -5.521 1.00 0.00 N ATOM 165 CA SER A 12 -8.148 -5.700 -5.921 1.00 0.00 C ATOM 166 C SER A 12 -7.790 -7.101 -5.434 1.00 0.00 C ATOM 167 O SER A 12 -8.668 -7.897 -5.103 1.00 0.00 O ATOM 168 CB SER A 12 -8.309 -5.703 -7.442 1.00 0.00 C ATOM 169 OG SER A 12 -8.335 -4.382 -7.954 1.00 0.00 O ATOM 0 H SER A 12 -6.617 -4.317 -6.297 1.00 0.00 H new ATOM 0 HA SER A 12 -9.092 -5.407 -5.462 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.488 -6.257 -7.897 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.230 -6.220 -7.712 1.00 0.00 H new ATOM 0 HG SER A 12 -8.437 -4.411 -8.928 1.00 0.00 H new ATOM 175 N THR A 13 -6.495 -7.396 -5.397 1.00 0.00 N ATOM 176 CA THR A 13 -6.021 -8.702 -4.953 1.00 0.00 C ATOM 177 C THR A 13 -6.244 -8.884 -3.455 1.00 0.00 C ATOM 178 O THR A 13 -6.848 -9.865 -3.021 1.00 0.00 O ATOM 179 CB THR A 13 -4.537 -8.866 -5.283 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.172 -8.047 -6.379 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.154 -10.290 -5.626 1.00 0.00 C ATOM 0 H THR A 13 -5.755 -6.749 -5.669 1.00 0.00 H new ATOM 0 HA THR A 13 -6.592 -9.466 -5.481 1.00 0.00 H new ATOM 0 HB THR A 13 -4.006 -8.572 -4.377 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.219 -8.165 -6.573 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.088 -10.336 -5.850 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.376 -10.940 -4.780 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.722 -10.620 -6.496 1.00 0.00 H new ATOM 189 N CYS A 14 -5.751 -7.931 -2.671 1.00 0.00 N ATOM 190 CA CYS A 14 -5.890 -7.981 -1.224 1.00 0.00 C ATOM 191 C CYS A 14 -7.312 -7.630 -0.797 1.00 0.00 C ATOM 192 O CYS A 14 -7.787 -8.083 0.245 1.00 0.00 O ATOM 193 CB CYS A 14 -4.900 -7.015 -0.581 1.00 0.00 C ATOM 194 SG CYS A 14 -3.154 -7.492 -0.784 1.00 0.00 S ATOM 0 H CYS A 14 -5.250 -7.113 -3.017 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.678 -8.997 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.046 -6.023 -1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.123 -6.939 0.483 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.416 -6.423 -0.839 1.00 0.00 H new ATOM 199 N ASP A 15 -7.986 -6.818 -1.607 1.00 0.00 N ATOM 200 CA ASP A 15 -9.354 -6.399 -1.316 1.00 0.00 C ATOM 201 C ASP A 15 -9.379 -5.368 -0.192 1.00 0.00 C ATOM 202 O ASP A 15 -10.124 -5.507 0.778 1.00 0.00 O ATOM 203 CB ASP A 15 -10.220 -7.606 -0.942 1.00 0.00 C ATOM 204 CG ASP A 15 -11.698 -7.349 -1.167 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.260 -6.475 -0.474 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.292 -8.023 -2.034 1.00 0.00 O ATOM 0 H ASP A 15 -7.605 -6.436 -2.473 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.763 -5.940 -2.216 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.910 -8.469 -1.532 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.053 -7.859 0.105 1.00 0.00 H new ATOM 211 N ILE A 16 -8.557 -4.332 -0.332 1.00 0.00 N ATOM 212 CA ILE A 16 -8.482 -3.273 0.670 1.00 0.00 C ATOM 213 C ILE A 16 -8.263 -1.916 0.012 1.00 0.00 C ATOM 214 O ILE A 16 -7.875 -1.835 -1.154 1.00 0.00 O ATOM 215 CB ILE A 16 -7.347 -3.528 1.683 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.255 -5.017 2.027 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.567 -2.703 2.941 1.00 0.00 C ATOM 218 CD1 ILE A 16 -6.141 -5.344 2.997 1.00 0.00 C ATOM 0 H ILE A 16 -7.934 -4.203 -1.129 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.434 -3.273 1.201 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.404 -3.224 1.229 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.204 -5.343 2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.105 -5.585 1.109 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.758 -2.893 3.647 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.582 -1.644 2.684 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.518 -2.980 3.396 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.135 -6.416 3.196 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.185 -5.049 2.565 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.300 -4.803 3.930 1.00 0.00 H new ATOM 230 N SER A 17 -8.513 -0.850 0.765 1.00 0.00 N ATOM 231 CA SER A 17 -8.343 0.504 0.254 1.00 0.00 C ATOM 232 C SER A 17 -7.538 1.358 1.228 1.00 0.00 C ATOM 233 O SER A 17 -7.508 1.086 2.428 1.00 0.00 O ATOM 234 CB SER A 17 -9.707 1.150 -0.002 1.00 0.00 C ATOM 235 OG SER A 17 -9.728 1.821 -1.250 1.00 0.00 O ATOM 0 H SER A 17 -8.834 -0.898 1.732 1.00 0.00 H new ATOM 0 HA SER A 17 -7.794 0.444 -0.686 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.484 0.386 0.016 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.935 1.855 0.797 1.00 0.00 H new ATOM 0 HG SER A 17 -10.611 2.223 -1.390 1.00 0.00 H new ATOM 241 N PHE A 18 -6.887 2.390 0.704 1.00 0.00 N ATOM 242 CA PHE A 18 -6.081 3.284 1.527 1.00 0.00 C ATOM 243 C PHE A 18 -6.448 4.742 1.268 1.00 0.00 C ATOM 244 O PHE A 18 -6.494 5.187 0.122 1.00 0.00 O ATOM 245 CB PHE A 18 -4.593 3.062 1.252 1.00 0.00 C ATOM 246 CG PHE A 18 -4.192 1.615 1.261 1.00 0.00 C ATOM 247 CD1 PHE A 18 -3.830 0.989 2.444 1.00 0.00 C ATOM 248 CD2 PHE A 18 -4.177 0.878 0.086 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.462 -0.342 2.455 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.809 -0.453 0.091 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.451 -1.065 1.278 1.00 0.00 C ATOM 0 H PHE A 18 -6.902 2.629 -0.288 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.287 3.058 2.573 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.342 3.494 0.283 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.009 3.597 2.001 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.836 1.549 3.368 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.456 1.351 -0.844 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.183 -0.818 3.384 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.801 -1.015 -0.831 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.163 -2.106 1.285 1.00 0.00 H new ATOM 261 N ASN A 19 -6.708 5.481 2.342 1.00 0.00 N ATOM 262 CA ASN A 19 -7.072 6.889 2.233 1.00 0.00 C ATOM 263 C ASN A 19 -5.937 7.700 1.615 1.00 0.00 C ATOM 264 O ASN A 19 -6.173 8.709 0.950 1.00 0.00 O ATOM 265 CB ASN A 19 -7.426 7.453 3.609 1.00 0.00 C ATOM 266 CG ASN A 19 -8.902 7.313 3.929 1.00 0.00 C ATOM 267 OD1 ASN A 19 -9.549 8.265 4.363 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.442 6.118 3.713 1.00 0.00 N ATOM 0 H ASN A 19 -6.673 5.128 3.298 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.943 6.963 1.582 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.841 6.938 4.371 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.146 8.506 3.650 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.431 5.962 3.908 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.867 5.356 3.352 1.00 0.00 H new ATOM 275 N TYR A 20 -4.706 7.254 1.839 1.00 0.00 N ATOM 276 CA TYR A 20 -3.535 7.940 1.304 1.00 0.00 C ATOM 277 C TYR A 20 -2.925 7.156 0.147 1.00 0.00 C ATOM 278 O TYR A 20 -2.677 5.956 0.261 1.00 0.00 O ATOM 279 CB TYR A 20 -2.491 8.146 2.402 1.00 0.00 C ATOM 280 CG TYR A 20 -3.011 8.911 3.599 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.436 10.228 3.473 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.076 8.317 4.852 1.00 0.00 C ATOM 283 CE1 TYR A 20 -3.912 10.931 4.563 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.551 9.013 5.947 1.00 0.00 C ATOM 285 CZ TYR A 20 -3.967 10.320 5.798 1.00 0.00 C ATOM 286 OH TYR A 20 -4.440 11.016 6.887 1.00 0.00 O ATOM 0 H TYR A 20 -4.493 6.421 2.387 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.856 8.913 0.931 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.128 7.173 2.733 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.637 8.679 1.984 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.394 10.710 2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.750 7.294 4.973 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.239 11.954 4.448 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.596 8.536 6.915 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.414 10.440 7.680 1.00 0.00 H new ATOM 296 N VAL A 21 -2.684 7.843 -0.965 1.00 0.00 N ATOM 297 CA VAL A 21 -2.099 7.209 -2.140 1.00 0.00 C ATOM 298 C VAL A 21 -0.729 6.622 -1.820 1.00 0.00 C ATOM 299 O VAL A 21 -0.355 5.573 -2.342 1.00 0.00 O ATOM 300 CB VAL A 21 -1.960 8.206 -3.308 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.495 7.492 -4.568 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.274 8.933 -3.552 1.00 0.00 C ATOM 0 H VAL A 21 -2.884 8.837 -1.077 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.775 6.407 -2.437 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.207 8.947 -3.039 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.403 8.212 -5.381 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.527 7.025 -4.385 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.221 6.727 -4.842 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.155 9.632 -4.380 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.051 8.209 -3.797 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.559 9.480 -2.654 1.00 0.00 H new ATOM 312 N LYS A 22 0.013 7.304 -0.953 1.00 0.00 N ATOM 313 CA LYS A 22 1.341 6.847 -0.557 1.00 0.00 C ATOM 314 C LYS A 22 1.283 5.424 -0.016 1.00 0.00 C ATOM 315 O LYS A 22 2.217 4.642 -0.190 1.00 0.00 O ATOM 316 CB LYS A 22 1.936 7.784 0.496 1.00 0.00 C ATOM 317 CG LYS A 22 2.245 9.175 -0.033 1.00 0.00 C ATOM 318 CD LYS A 22 2.166 10.219 1.069 1.00 0.00 C ATOM 319 CE LYS A 22 3.272 10.033 2.095 1.00 0.00 C ATOM 320 NZ LYS A 22 2.809 10.343 3.475 1.00 0.00 N ATOM 0 H LYS A 22 -0.282 8.175 -0.511 1.00 0.00 H new ATOM 0 HA LYS A 22 1.980 6.857 -1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.240 7.868 1.331 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.852 7.342 0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.242 9.185 -0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.542 9.428 -0.827 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.237 11.215 0.633 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.196 10.155 1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.634 9.006 2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.114 10.677 1.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.593 10.204 4.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.487 11.331 3.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.022 9.711 3.727 1.00 0.00 H new ATOM 334 N THR A 23 0.174 5.094 0.638 1.00 0.00 N ATOM 335 CA THR A 23 -0.015 3.764 1.201 1.00 0.00 C ATOM 336 C THR A 23 -0.073 2.714 0.098 1.00 0.00 C ATOM 337 O THR A 23 0.612 1.693 0.161 1.00 0.00 O ATOM 338 CB THR A 23 -1.301 3.718 2.025 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.472 4.917 2.758 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.343 2.568 3.007 1.00 0.00 C ATOM 0 H THR A 23 -0.608 5.731 0.791 1.00 0.00 H new ATOM 0 HA THR A 23 0.834 3.544 1.848 1.00 0.00 H new ATOM 0 HB THR A 23 -2.103 3.583 1.299 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.302 4.868 3.277 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.283 2.595 3.559 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.267 1.625 2.466 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.510 2.655 3.705 1.00 0.00 H new ATOM 348 N TYR A 24 -0.893 2.976 -0.916 1.00 0.00 N ATOM 349 CA TYR A 24 -1.039 2.056 -2.036 1.00 0.00 C ATOM 350 C TYR A 24 0.294 1.866 -2.746 1.00 0.00 C ATOM 351 O TYR A 24 0.597 0.783 -3.245 1.00 0.00 O ATOM 352 CB TYR A 24 -2.085 2.578 -3.021 1.00 0.00 C ATOM 353 CG TYR A 24 -2.679 1.503 -3.903 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.211 0.343 -3.355 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.708 1.649 -5.284 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.755 -0.641 -4.158 1.00 0.00 C ATOM 357 CE2 TYR A 24 -3.250 0.669 -6.094 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.772 -0.473 -5.527 1.00 0.00 C ATOM 359 OH TYR A 24 -4.313 -1.451 -6.329 1.00 0.00 O ATOM 0 H TYR A 24 -1.465 3.818 -0.984 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.370 1.093 -1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.887 3.062 -2.463 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.629 3.342 -3.651 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.199 0.208 -2.284 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.300 2.543 -5.732 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.165 -1.537 -3.716 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.264 0.798 -7.166 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.289 -1.440 -6.245 1.00 0.00 H new ATOM 369 N LEU A 25 1.090 2.928 -2.778 1.00 0.00 N ATOM 370 CA LEU A 25 2.397 2.877 -3.417 1.00 0.00 C ATOM 371 C LEU A 25 3.311 1.920 -2.668 1.00 0.00 C ATOM 372 O LEU A 25 3.761 0.913 -3.214 1.00 0.00 O ATOM 373 CB LEU A 25 3.020 4.275 -3.471 1.00 0.00 C ATOM 374 CG LEU A 25 3.520 4.708 -4.850 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.325 6.204 -5.043 1.00 0.00 C ATOM 376 CD2 LEU A 25 4.983 4.333 -5.028 1.00 0.00 C ATOM 0 H LEU A 25 0.853 3.832 -2.370 1.00 0.00 H new ATOM 0 HA LEU A 25 2.272 2.514 -4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.282 4.999 -3.125 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.855 4.312 -2.771 1.00 0.00 H new ATOM 0 HG LEU A 25 2.936 4.185 -5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.686 6.494 -6.030 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.266 6.447 -4.959 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.883 6.745 -4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.322 4.649 -6.015 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.581 4.828 -4.263 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.096 3.253 -4.934 1.00 0.00 H new ATOM 388 N ALA A 26 3.572 2.240 -1.408 1.00 0.00 N ATOM 389 CA ALA A 26 4.422 1.411 -0.570 1.00 0.00 C ATOM 390 C ALA A 26 3.838 0.011 -0.415 1.00 0.00 C ATOM 391 O ALA A 26 4.549 -0.935 -0.073 1.00 0.00 O ATOM 392 CB ALA A 26 4.617 2.060 0.791 1.00 0.00 C ATOM 0 H ALA A 26 3.205 3.071 -0.944 1.00 0.00 H new ATOM 0 HA ALA A 26 5.393 1.319 -1.056 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.256 1.428 1.408 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.086 3.036 0.665 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.649 2.182 1.278 1.00 0.00 H new ATOM 398 N HIS A 27 2.539 -0.115 -0.669 1.00 0.00 N ATOM 399 CA HIS A 27 1.859 -1.399 -0.560 1.00 0.00 C ATOM 400 C HIS A 27 2.338 -2.360 -1.643 1.00 0.00 C ATOM 401 O HIS A 27 2.787 -3.467 -1.348 1.00 0.00 O ATOM 402 CB HIS A 27 0.343 -1.208 -0.660 1.00 0.00 C ATOM 403 CG HIS A 27 -0.432 -2.487 -0.582 1.00 0.00 C ATOM 404 ND1 HIS A 27 -0.959 -2.997 0.583 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.765 -3.367 -1.560 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.578 -4.147 0.285 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.491 -4.416 -1.004 1.00 0.00 N ATOM 0 H HIS A 27 1.937 0.658 -0.952 1.00 0.00 H new ATOM 0 HA HIS A 27 2.098 -1.829 0.413 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.016 -0.546 0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.110 -0.709 -1.601 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.890 -2.574 1.509 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.507 -3.269 -2.604 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.083 -4.773 1.006 1.00 0.00 H new ATOM 415 N LYS A 28 2.245 -1.928 -2.895 1.00 0.00 N ATOM 416 CA LYS A 28 2.676 -2.755 -4.016 1.00 0.00 C ATOM 417 C LYS A 28 4.196 -2.904 -4.034 1.00 0.00 C ATOM 418 O LYS A 28 4.735 -3.749 -4.749 1.00 0.00 O ATOM 419 CB LYS A 28 2.195 -2.151 -5.336 1.00 0.00 C ATOM 420 CG LYS A 28 0.718 -1.788 -5.338 1.00 0.00 C ATOM 421 CD LYS A 28 -0.135 -2.932 -5.862 1.00 0.00 C ATOM 422 CE LYS A 28 -1.563 -2.483 -6.131 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.136 -3.150 -7.333 1.00 0.00 N ATOM 0 H LYS A 28 1.877 -1.014 -3.159 1.00 0.00 H new ATOM 0 HA LYS A 28 2.235 -3.744 -3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.780 -1.257 -5.551 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.387 -2.860 -6.141 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.404 -1.532 -4.326 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.560 -0.903 -5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.304 -3.324 -6.780 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.139 -3.746 -5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.183 -2.704 -5.262 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.584 -1.402 -6.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.116 -2.831 -7.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.569 -2.905 -8.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.124 -4.181 -7.197 1.00 0.00 H new ATOM 437 N GLN A 29 4.881 -2.080 -3.246 1.00 0.00 N ATOM 438 CA GLN A 29 6.335 -2.124 -3.177 1.00 0.00 C ATOM 439 C GLN A 29 6.812 -3.390 -2.470 1.00 0.00 C ATOM 440 O GLN A 29 7.484 -4.229 -3.070 1.00 0.00 O ATOM 441 CB GLN A 29 6.871 -0.885 -2.451 1.00 0.00 C ATOM 442 CG GLN A 29 7.464 0.174 -3.374 1.00 0.00 C ATOM 443 CD GLN A 29 6.734 0.288 -4.701 1.00 0.00 C ATOM 444 OE1 GLN A 29 5.796 1.225 -4.783 1.00 0.00 O flip ATOM 445 NE2 GLN A 29 7.011 -0.457 -5.641 1.00 0.00 N flip ATOM 0 H GLN A 29 4.451 -1.375 -2.647 1.00 0.00 H new ATOM 0 HA GLN A 29 6.720 -2.135 -4.197 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.061 -0.437 -1.875 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.634 -1.197 -1.738 1.00 0.00 H new ATOM 0 HG2 GLN A 29 7.441 1.140 -2.870 1.00 0.00 H new ATOM 0 HG3 GLN A 29 8.511 -0.062 -3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.739 -1.163 -5.534 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.513 -0.368 -6.526 1.00 0.00 H new ATOM 454 N PHE A 30 6.474 -3.517 -1.190 1.00 0.00 N ATOM 455 CA PHE A 30 6.886 -4.678 -0.409 1.00 0.00 C ATOM 456 C PHE A 30 5.852 -5.050 0.653 1.00 0.00 C ATOM 457 O PHE A 30 6.161 -5.781 1.595 1.00 0.00 O ATOM 458 CB PHE A 30 8.226 -4.408 0.270 1.00 0.00 C ATOM 459 CG PHE A 30 8.471 -2.958 0.584 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.681 -2.294 1.509 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.489 -2.262 -0.046 1.00 0.00 C ATOM 462 CE1 PHE A 30 7.904 -0.961 1.800 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.717 -0.929 0.241 1.00 0.00 C ATOM 464 CZ PHE A 30 8.923 -0.278 1.165 1.00 0.00 C ATOM 0 H PHE A 30 5.919 -2.834 -0.674 1.00 0.00 H new ATOM 0 HA PHE A 30 6.979 -5.514 -1.102 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.275 -4.983 1.195 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.027 -4.770 -0.374 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.883 -2.823 2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.112 -2.766 -0.770 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.282 -0.454 2.523 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.515 -0.397 -0.256 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.099 0.763 1.391 1.00 0.00 H new ATOM 474 N TYR A 31 4.632 -4.554 0.504 1.00 0.00 N ATOM 475 CA TYR A 31 3.571 -4.852 1.460 1.00 0.00 C ATOM 476 C TYR A 31 2.541 -5.801 0.857 1.00 0.00 C ATOM 477 O TYR A 31 1.775 -6.442 1.578 1.00 0.00 O ATOM 478 CB TYR A 31 2.890 -3.561 1.920 1.00 0.00 C ATOM 479 CG TYR A 31 2.702 -3.475 3.418 1.00 0.00 C ATOM 480 CD1 TYR A 31 3.688 -2.929 4.230 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.540 -3.942 4.019 1.00 0.00 C ATOM 482 CE1 TYR A 31 3.521 -2.850 5.600 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.366 -3.865 5.388 1.00 0.00 C ATOM 484 CZ TYR A 31 2.358 -3.319 6.174 1.00 0.00 C ATOM 485 OH TYR A 31 2.188 -3.241 7.537 1.00 0.00 O ATOM 0 H TYR A 31 4.351 -3.946 -0.265 1.00 0.00 H new ATOM 0 HA TYR A 31 4.023 -5.341 2.323 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.483 -2.709 1.587 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.917 -3.481 1.435 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.600 -2.560 3.784 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.761 -4.372 3.407 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.297 -2.423 6.218 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.456 -4.231 5.840 1.00 0.00 H new ATOM 0 HH TYR A 31 1.315 -3.613 7.780 1.00 0.00 H new ATOM 495 N CYS A 32 2.528 -5.888 -0.469 1.00 0.00 N ATOM 496 CA CYS A 32 1.593 -6.758 -1.169 1.00 0.00 C ATOM 497 C CYS A 32 2.236 -8.106 -1.481 1.00 0.00 C ATOM 498 O CYS A 32 3.147 -8.194 -2.303 1.00 0.00 O ATOM 499 CB CYS A 32 1.128 -6.091 -2.462 1.00 0.00 C ATOM 500 SG CYS A 32 -0.347 -6.858 -3.206 1.00 0.00 S ATOM 0 H CYS A 32 3.156 -5.366 -1.080 1.00 0.00 H new ATOM 0 HA CYS A 32 0.732 -6.929 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.916 -5.041 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.943 -6.118 -3.186 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.244 -7.055 -2.286 1.00 0.00 H new