USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 Single : A 13 SER OG : rot -112:sc= -2.24 USER MOD Single : A 14 SER OG : rot -161:sc= 1.15 USER MOD Single : A 16 SER OG : rot 68:sc= -0.188 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot -55:sc= 0.00326 USER MOD Single : A 33 HIS : no HD1:sc= -0.0679 X(o=-0.068,f=0) USER MOD Single : A 34 SER OG : rot -172:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -9.746 1.307 -0.475 1.00 0.00 N ATOM 150 CA GLY A 12 -8.318 1.560 -0.433 1.00 0.00 C ATOM 151 C GLY A 12 -7.501 0.286 -0.522 1.00 0.00 C ATOM 152 O GLY A 12 -7.464 -0.363 -1.567 1.00 0.00 O ATOM 0 HA2 GLY A 12 -8.045 2.221 -1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.072 2.082 0.491 1.00 0.00 H new ATOM 156 N SER A 13 -6.848 -0.074 0.580 1.00 0.00 N ATOM 157 CA SER A 13 -6.028 -1.280 0.629 1.00 0.00 C ATOM 158 C SER A 13 -5.092 -1.363 -0.574 1.00 0.00 C ATOM 159 O SER A 13 -4.983 -0.417 -1.354 1.00 0.00 O ATOM 160 CB SER A 13 -6.921 -2.518 0.685 1.00 0.00 C ATOM 161 OG SER A 13 -6.164 -3.685 0.952 1.00 0.00 O ATOM 0 H SER A 13 -6.871 0.454 1.452 1.00 0.00 H new ATOM 0 HA SER A 13 -5.416 -1.236 1.530 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.679 -2.388 1.458 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.448 -2.632 -0.262 1.00 0.00 H new ATOM 0 HG SER A 13 -6.167 -4.265 0.162 1.00 0.00 H new ATOM 167 N SER A 14 -4.420 -2.500 -0.718 1.00 0.00 N ATOM 168 CA SER A 14 -3.497 -2.704 -1.824 1.00 0.00 C ATOM 169 C SER A 14 -3.232 -4.189 -2.052 1.00 0.00 C ATOM 170 O SER A 14 -3.111 -4.963 -1.102 1.00 0.00 O ATOM 171 CB SER A 14 -2.181 -1.972 -1.557 1.00 0.00 C ATOM 172 OG SER A 14 -1.255 -2.184 -2.609 1.00 0.00 O ATOM 0 H SER A 14 -4.498 -3.293 -0.082 1.00 0.00 H new ATOM 0 HA SER A 14 -3.956 -2.297 -2.725 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.371 -0.905 -1.446 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.753 -2.319 -0.617 1.00 0.00 H new ATOM 0 HG SER A 14 -0.350 -1.974 -2.296 1.00 0.00 H new ATOM 178 N TRP A 15 -3.142 -4.577 -3.320 1.00 0.00 N ATOM 179 CA TRP A 15 -2.890 -5.968 -3.684 1.00 0.00 C ATOM 180 C TRP A 15 -1.422 -6.327 -3.447 1.00 0.00 C ATOM 181 O TRP A 15 -0.578 -5.447 -3.282 1.00 0.00 O ATOM 182 CB TRP A 15 -3.282 -6.198 -5.153 1.00 0.00 C ATOM 183 CG TRP A 15 -2.555 -7.330 -5.817 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.447 -7.236 -6.609 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.884 -8.722 -5.750 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.066 -8.484 -7.037 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.933 -9.413 -6.523 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.890 -9.452 -5.110 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.959 -10.796 -6.673 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.914 -10.826 -5.260 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.954 -11.485 -6.036 1.00 0.00 C ATOM 0 H TRP A 15 -3.240 -3.946 -4.115 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.498 -6.618 -3.054 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.354 -6.390 -5.205 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.095 -5.283 -5.714 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.944 -6.315 -6.862 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.268 -8.687 -7.639 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.635 -8.951 -4.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.220 -11.307 -7.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.686 -11.400 -4.770 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.000 -12.560 -6.134 1.00 0.00 H new ATOM 202 N SER A 16 -1.126 -7.624 -3.431 1.00 0.00 N ATOM 203 CA SER A 16 0.230 -8.095 -3.215 1.00 0.00 C ATOM 204 C SER A 16 0.578 -9.219 -4.186 1.00 0.00 C ATOM 205 O SER A 16 -0.104 -10.242 -4.237 1.00 0.00 O ATOM 206 CB SER A 16 0.404 -8.577 -1.773 1.00 0.00 C ATOM 207 OG SER A 16 -0.424 -7.843 -0.887 1.00 0.00 O ATOM 0 H SER A 16 -1.813 -8.366 -3.566 1.00 0.00 H new ATOM 0 HA SER A 16 0.909 -7.261 -3.395 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.161 -9.638 -1.709 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.447 -8.470 -1.474 1.00 0.00 H new ATOM 0 HG SER A 16 -1.363 -8.063 -1.060 1.00 0.00 H new ATOM 213 N ALA A 17 1.644 -9.021 -4.954 1.00 0.00 N ATOM 214 CA ALA A 17 2.082 -10.017 -5.924 1.00 0.00 C ATOM 215 C ALA A 17 3.123 -10.957 -5.322 1.00 0.00 C ATOM 216 O ALA A 17 3.302 -12.080 -5.793 1.00 0.00 O ATOM 217 CB ALA A 17 2.640 -9.336 -7.164 1.00 0.00 C ATOM 0 H ALA A 17 2.220 -8.180 -4.923 1.00 0.00 H new ATOM 0 HA ALA A 17 1.215 -10.614 -6.207 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.963 -10.092 -7.880 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.867 -8.714 -7.617 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.490 -8.713 -6.886 1.00 0.00 H new ATOM 223 N ASP A 18 3.807 -10.493 -4.280 1.00 0.00 N ATOM 224 CA ASP A 18 4.830 -11.296 -3.617 1.00 0.00 C ATOM 225 C ASP A 18 4.262 -12.635 -3.158 1.00 0.00 C ATOM 226 O ASP A 18 4.956 -13.652 -3.175 1.00 0.00 O ATOM 227 CB ASP A 18 5.408 -10.539 -2.421 1.00 0.00 C ATOM 228 CG ASP A 18 6.850 -10.914 -2.142 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.103 -12.090 -1.806 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.727 -10.032 -2.261 1.00 0.00 O ATOM 0 H ASP A 18 3.672 -9.566 -3.877 1.00 0.00 H new ATOM 0 HA ASP A 18 5.626 -11.487 -4.337 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.344 -9.467 -2.607 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.804 -10.746 -1.537 1.00 0.00 H new ATOM 235 N LEU A 19 2.997 -12.629 -2.751 1.00 0.00 N ATOM 236 CA LEU A 19 2.338 -13.847 -2.290 1.00 0.00 C ATOM 237 C LEU A 19 0.888 -13.903 -2.765 1.00 0.00 C ATOM 238 O LEU A 19 0.066 -14.615 -2.187 1.00 0.00 O ATOM 239 CB LEU A 19 2.390 -13.936 -0.763 1.00 0.00 C ATOM 240 CG LEU A 19 2.220 -12.605 -0.028 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.759 -12.181 -0.021 1.00 0.00 C ATOM 242 CD2 LEU A 19 2.753 -12.709 1.393 1.00 0.00 C ATOM 0 H LEU A 19 2.408 -11.796 -2.731 1.00 0.00 H new ATOM 0 HA LEU A 19 2.871 -14.697 -2.716 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.610 -14.620 -0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.345 -14.374 -0.473 1.00 0.00 H new ATOM 0 HG LEU A 19 2.795 -11.845 -0.556 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.658 -11.232 0.506 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.409 -12.065 -1.047 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.162 -12.941 0.483 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.624 -11.753 1.901 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.206 -13.483 1.931 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.812 -12.966 1.366 1.00 0.00 H new ATOM 254 N ASP A 20 0.584 -13.151 -3.822 1.00 0.00 N ATOM 255 CA ASP A 20 -0.765 -13.110 -4.387 1.00 0.00 C ATOM 256 C ASP A 20 -1.828 -13.051 -3.293 1.00 0.00 C ATOM 257 O ASP A 20 -2.430 -14.066 -2.943 1.00 0.00 O ATOM 258 CB ASP A 20 -1.003 -14.326 -5.284 1.00 0.00 C ATOM 259 CG ASP A 20 -0.838 -15.637 -4.541 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.314 -16.101 -4.406 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.860 -16.200 -4.096 1.00 0.00 O ATOM 0 H ASP A 20 1.258 -12.558 -4.307 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.846 -12.202 -4.985 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.008 -14.273 -5.703 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.307 -14.297 -6.122 1.00 0.00 H new ATOM 266 N LYS A 21 -2.052 -11.856 -2.760 1.00 0.00 N ATOM 267 CA LYS A 21 -3.042 -11.664 -1.708 1.00 0.00 C ATOM 268 C LYS A 21 -3.231 -10.181 -1.403 1.00 0.00 C ATOM 269 O LYS A 21 -2.273 -9.410 -1.404 1.00 0.00 O ATOM 270 CB LYS A 21 -2.623 -12.413 -0.441 1.00 0.00 C ATOM 271 CG LYS A 21 -3.702 -13.332 0.107 1.00 0.00 C ATOM 272 CD LYS A 21 -3.134 -14.321 1.113 1.00 0.00 C ATOM 273 CE LYS A 21 -4.064 -14.505 2.302 1.00 0.00 C ATOM 274 NZ LYS A 21 -3.318 -14.539 3.590 1.00 0.00 N ATOM 0 H LYS A 21 -1.562 -11.006 -3.039 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.993 -12.066 -2.059 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.731 -13.001 -0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.351 -11.688 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.482 -12.737 0.581 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.170 -13.875 -0.714 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.970 -15.282 0.626 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.163 -13.970 1.461 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.790 -13.692 2.324 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.626 -15.431 2.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.987 -14.666 4.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.643 -15.330 3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.802 -13.645 3.716 1.00 0.00 H new ATOM 288 N CYS A 22 -4.474 -9.791 -1.139 1.00 0.00 N ATOM 289 CA CYS A 22 -4.789 -8.401 -0.830 1.00 0.00 C ATOM 290 C CYS A 22 -4.465 -8.084 0.626 1.00 0.00 C ATOM 291 O CYS A 22 -4.380 -8.982 1.464 1.00 0.00 O ATOM 292 CB CYS A 22 -6.266 -8.117 -1.112 1.00 0.00 C ATOM 293 SG CYS A 22 -6.564 -7.190 -2.652 1.00 0.00 S ATOM 0 H CYS A 22 -5.279 -10.418 -1.133 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.177 -7.763 -1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.804 -9.064 -1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.683 -7.556 -0.276 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.841 -7.001 -2.804 1.00 0.00 H new ATOM 298 N MET A 23 -4.287 -6.801 0.922 1.00 0.00 N ATOM 299 CA MET A 23 -3.975 -6.366 2.276 1.00 0.00 C ATOM 300 C MET A 23 -4.176 -4.861 2.426 1.00 0.00 C ATOM 301 O MET A 23 -3.700 -4.076 1.605 1.00 0.00 O ATOM 302 CB MET A 23 -2.537 -6.743 2.639 1.00 0.00 C ATOM 303 CG MET A 23 -2.409 -7.415 3.996 1.00 0.00 C ATOM 304 SD MET A 23 -1.915 -6.267 5.296 1.00 0.00 S ATOM 305 CE MET A 23 -1.971 -7.337 6.732 1.00 0.00 C ATOM 0 H MET A 23 -4.354 -6.045 0.241 1.00 0.00 H new ATOM 0 HA MET A 23 -4.657 -6.873 2.959 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.141 -7.410 1.874 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.921 -5.844 2.628 1.00 0.00 H new ATOM 0 HG2 MET A 23 -3.362 -7.871 4.263 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.677 -8.220 3.931 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.690 -6.770 7.619 1.00 0.00 H new ATOM 0 HE2 MET A 23 -2.981 -7.727 6.856 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.276 -8.166 6.596 1.00 0.00 H new ATOM 315 N ASP A 24 -4.884 -4.467 3.479 1.00 0.00 N ATOM 316 CA ASP A 24 -5.149 -3.057 3.737 1.00 0.00 C ATOM 317 C ASP A 24 -3.849 -2.284 3.931 1.00 0.00 C ATOM 318 O ASP A 24 -2.763 -2.864 3.924 1.00 0.00 O ATOM 319 CB ASP A 24 -6.038 -2.902 4.973 1.00 0.00 C ATOM 320 CG ASP A 24 -7.099 -1.834 4.792 1.00 0.00 C ATOM 321 OD1 ASP A 24 -8.097 -2.100 4.089 1.00 0.00 O ATOM 322 OD2 ASP A 24 -6.932 -0.731 5.355 1.00 0.00 O ATOM 0 H ASP A 24 -5.284 -5.104 4.167 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.667 -2.646 2.871 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.519 -3.855 5.193 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.418 -2.652 5.834 1.00 0.00 H new ATOM 327 N CYS A 25 -3.967 -0.971 4.104 1.00 0.00 N ATOM 328 CA CYS A 25 -2.801 -0.117 4.301 1.00 0.00 C ATOM 329 C CYS A 25 -2.515 0.101 5.787 1.00 0.00 C ATOM 330 O CYS A 25 -1.573 0.807 6.147 1.00 0.00 O ATOM 331 CB CYS A 25 -3.013 1.231 3.612 1.00 0.00 C ATOM 332 SG CYS A 25 -2.921 1.161 1.793 1.00 0.00 S ATOM 0 H CYS A 25 -4.858 -0.475 4.112 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.941 -0.620 3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.987 1.625 3.901 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.264 1.934 3.976 1.00 0.00 H new ATOM 337 N ALA A 26 -3.331 -0.504 6.647 1.00 0.00 N ATOM 338 CA ALA A 26 -3.158 -0.368 8.088 1.00 0.00 C ATOM 339 C ALA A 26 -2.156 -1.387 8.624 1.00 0.00 C ATOM 340 O ALA A 26 -2.466 -2.161 9.530 1.00 0.00 O ATOM 341 CB ALA A 26 -4.498 -0.521 8.794 1.00 0.00 C ATOM 0 H ALA A 26 -4.117 -1.092 6.370 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.762 0.628 8.289 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.356 -0.418 9.870 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.184 0.249 8.443 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.914 -1.505 8.576 1.00 0.00 H new ATOM 347 N SER A 27 -0.952 -1.380 8.060 1.00 0.00 N ATOM 348 CA SER A 27 0.094 -2.302 8.484 1.00 0.00 C ATOM 349 C SER A 27 1.403 -2.019 7.751 1.00 0.00 C ATOM 350 O SER A 27 2.160 -2.937 7.437 1.00 0.00 O ATOM 351 CB SER A 27 -0.341 -3.748 8.238 1.00 0.00 C ATOM 352 OG SER A 27 0.347 -4.642 9.095 1.00 0.00 O ATOM 0 H SER A 27 -0.678 -0.747 7.309 1.00 0.00 H new ATOM 0 HA SER A 27 0.260 -2.156 9.551 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.415 -3.840 8.399 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.150 -4.016 7.199 1.00 0.00 H new ATOM 0 HG SER A 27 1.313 -4.518 8.989 1.00 0.00 H new ATOM 358 N CYS A 28 1.660 -0.743 7.479 1.00 0.00 N ATOM 359 CA CYS A 28 2.872 -0.340 6.783 1.00 0.00 C ATOM 360 C CYS A 28 3.107 1.162 6.923 1.00 0.00 C ATOM 361 O CYS A 28 3.428 1.844 5.950 1.00 0.00 O ATOM 362 CB CYS A 28 2.775 -0.721 5.308 1.00 0.00 C ATOM 363 SG CYS A 28 4.291 -1.473 4.631 1.00 0.00 S ATOM 0 H CYS A 28 1.043 0.029 7.731 1.00 0.00 H new ATOM 0 HA CYS A 28 3.717 -0.860 7.234 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.947 -1.418 5.178 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.535 0.171 4.729 1.00 0.00 H new ATOM 368 N ARG A 29 2.942 1.671 8.139 1.00 0.00 N ATOM 369 CA ARG A 29 3.135 3.092 8.404 1.00 0.00 C ATOM 370 C ARG A 29 4.462 3.344 9.114 1.00 0.00 C ATOM 371 O ARG A 29 4.607 4.321 9.849 1.00 0.00 O ATOM 372 CB ARG A 29 1.979 3.635 9.247 1.00 0.00 C ATOM 373 CG ARG A 29 1.399 4.937 8.717 1.00 0.00 C ATOM 374 CD ARG A 29 -0.122 4.926 8.750 1.00 0.00 C ATOM 375 NE ARG A 29 -0.696 5.902 7.826 1.00 0.00 N ATOM 376 CZ ARG A 29 -0.629 5.798 6.501 1.00 0.00 C ATOM 377 NH1 ARG A 29 -0.017 4.762 5.940 1.00 0.00 N ATOM 378 NH2 ARG A 29 -1.176 6.731 5.734 1.00 0.00 N ATOM 0 H ARG A 29 2.675 1.122 8.956 1.00 0.00 H new ATOM 0 HA ARG A 29 3.156 3.613 7.447 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.189 2.886 9.290 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.327 3.791 10.268 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.771 5.771 9.313 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.740 5.099 7.695 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.483 3.930 8.495 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.464 5.140 9.762 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.176 6.711 8.220 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.405 4.041 6.525 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.031 4.687 4.924 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.648 7.529 6.160 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.124 6.651 4.718 1.00 0.00 H new ATOM 392 N ALA A 30 5.431 2.458 8.892 1.00 0.00 N ATOM 393 CA ALA A 30 6.745 2.591 9.513 1.00 0.00 C ATOM 394 C ALA A 30 7.663 1.437 9.121 1.00 0.00 C ATOM 395 O ALA A 30 8.865 1.624 8.935 1.00 0.00 O ATOM 396 CB ALA A 30 6.611 2.663 11.029 1.00 0.00 C ATOM 0 H ALA A 30 5.330 1.642 8.288 1.00 0.00 H new ATOM 0 HA ALA A 30 7.192 3.517 9.151 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.600 2.762 11.477 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.002 3.525 11.300 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.136 1.753 11.396 1.00 0.00 H new ATOM 402 N ARG A 31 7.091 0.242 9.006 1.00 0.00 N ATOM 403 CA ARG A 31 7.863 -0.942 8.645 1.00 0.00 C ATOM 404 C ARG A 31 7.577 -1.372 7.207 1.00 0.00 C ATOM 405 O ARG A 31 6.654 -2.147 6.956 1.00 0.00 O ATOM 406 CB ARG A 31 7.545 -2.090 9.604 1.00 0.00 C ATOM 407 CG ARG A 31 7.701 -1.718 11.070 1.00 0.00 C ATOM 408 CD ARG A 31 6.378 -1.286 11.681 1.00 0.00 C ATOM 409 NE ARG A 31 5.560 -2.429 12.080 1.00 0.00 N ATOM 410 CZ ARG A 31 4.295 -2.331 12.482 1.00 0.00 C ATOM 411 NH1 ARG A 31 3.698 -1.146 12.540 1.00 0.00 N ATOM 412 NH2 ARG A 31 3.623 -3.421 12.828 1.00 0.00 N ATOM 0 H ARG A 31 6.097 0.068 9.157 1.00 0.00 H new ATOM 0 HA ARG A 31 8.921 -0.690 8.721 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.523 -2.426 9.430 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.200 -2.932 9.380 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.096 -2.570 11.622 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.428 -0.911 11.166 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.569 -0.656 12.550 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.827 -0.680 10.962 1.00 0.00 H new ATOM 0 HE ARG A 31 5.983 -3.357 12.049 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.209 -0.304 12.276 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.728 -1.078 12.849 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.076 -4.334 12.786 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.654 -3.346 13.136 1.00 0.00 H new ATOM 426 N PRO A 32 8.370 -0.877 6.240 1.00 0.00 N ATOM 427 CA PRO A 32 8.198 -1.219 4.826 1.00 0.00 C ATOM 428 C PRO A 32 8.724 -2.614 4.502 1.00 0.00 C ATOM 429 O PRO A 32 9.929 -2.813 4.348 1.00 0.00 O ATOM 430 CB PRO A 32 9.028 -0.156 4.110 1.00 0.00 C ATOM 431 CG PRO A 32 10.105 0.192 5.078 1.00 0.00 C ATOM 432 CD PRO A 32 9.498 0.053 6.449 1.00 0.00 C ATOM 0 HA PRO A 32 7.149 -1.235 4.530 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.442 -0.538 3.177 1.00 0.00 H new ATOM 0 HB3 PRO A 32 8.424 0.716 3.858 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.962 -0.472 4.962 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.464 1.208 4.912 1.00 0.00 H new ATOM 0 HD2 PRO A 32 10.216 -0.344 7.167 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.158 1.014 6.836 1.00 0.00 H new ATOM 440 N HIS A 33 7.814 -3.577 4.402 1.00 0.00 N ATOM 441 CA HIS A 33 8.189 -4.953 4.097 1.00 0.00 C ATOM 442 C HIS A 33 7.008 -5.724 3.514 1.00 0.00 C ATOM 443 O HIS A 33 6.556 -6.717 4.086 1.00 0.00 O ATOM 444 CB HIS A 33 8.703 -5.655 5.356 1.00 0.00 C ATOM 445 CG HIS A 33 9.487 -6.897 5.070 1.00 0.00 C ATOM 446 ND1 HIS A 33 10.108 -7.640 6.052 1.00 0.00 N ATOM 447 CD2 HIS A 33 9.752 -7.529 3.901 1.00 0.00 C ATOM 448 CE1 HIS A 33 10.720 -8.673 5.501 1.00 0.00 C ATOM 449 NE2 HIS A 33 10.518 -8.629 4.197 1.00 0.00 N ATOM 0 H HIS A 33 6.812 -3.430 4.528 1.00 0.00 H new ATOM 0 HA HIS A 33 8.985 -4.930 3.353 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.328 -4.962 5.919 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.855 -5.909 5.993 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.422 -7.224 2.919 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.289 -9.425 6.027 1.00 0.00 H new ATOM 0 HE2 HIS A 33 10.874 -9.303 3.519 1.00 0.00 H new ATOM 458 N SER A 34 6.514 -5.262 2.370 1.00 0.00 N ATOM 459 CA SER A 34 5.388 -5.907 1.708 1.00 0.00 C ATOM 460 C SER A 34 5.118 -5.268 0.350 1.00 0.00 C ATOM 461 O SER A 34 5.308 -4.065 0.168 1.00 0.00 O ATOM 462 CB SER A 34 4.137 -5.828 2.585 1.00 0.00 C ATOM 463 OG SER A 34 3.867 -7.075 3.201 1.00 0.00 O ATOM 0 H SER A 34 6.877 -4.443 1.883 1.00 0.00 H new ATOM 0 HA SER A 34 5.643 -6.955 1.551 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.273 -5.063 3.349 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.283 -5.525 1.979 1.00 0.00 H new ATOM 0 HG SER A 34 3.000 -7.034 3.656 1.00 0.00 H new ATOM 469 N ASP A 35 4.678 -6.083 -0.602 1.00 0.00 N ATOM 470 CA ASP A 35 4.385 -5.604 -1.947 1.00 0.00 C ATOM 471 C ASP A 35 3.214 -4.626 -1.943 1.00 0.00 C ATOM 472 O ASP A 35 3.243 -3.608 -2.635 1.00 0.00 O ATOM 473 CB ASP A 35 4.074 -6.782 -2.873 1.00 0.00 C ATOM 474 CG ASP A 35 4.221 -6.420 -4.338 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.368 -6.385 -4.829 1.00 0.00 O ATOM 476 OD2 ASP A 35 3.187 -6.171 -4.994 1.00 0.00 O ATOM 0 H ASP A 35 4.516 -7.081 -0.466 1.00 0.00 H new ATOM 0 HA ASP A 35 5.267 -5.080 -2.314 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.741 -7.611 -2.638 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.057 -7.128 -2.687 1.00 0.00 H new ATOM 481 N PHE A 36 2.183 -4.939 -1.164 1.00 0.00 N ATOM 482 CA PHE A 36 1.005 -4.083 -1.082 1.00 0.00 C ATOM 483 C PHE A 36 1.369 -2.686 -0.586 1.00 0.00 C ATOM 484 O PHE A 36 0.622 -1.730 -0.798 1.00 0.00 O ATOM 485 CB PHE A 36 -0.053 -4.708 -0.170 1.00 0.00 C ATOM 486 CG PHE A 36 0.431 -4.989 1.224 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.547 -3.966 2.151 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.765 -6.278 1.608 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.988 -4.223 3.436 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.205 -6.541 2.891 1.00 0.00 C ATOM 491 CZ PHE A 36 1.317 -5.513 3.806 1.00 0.00 C ATOM 0 H PHE A 36 2.139 -5.776 -0.583 1.00 0.00 H new ATOM 0 HA PHE A 36 0.593 -3.990 -2.087 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.913 -4.040 -0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.400 -5.639 -0.618 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.290 -2.956 1.867 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.680 -7.086 0.896 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.075 -3.417 4.149 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.461 -7.550 3.178 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.661 -5.717 4.809 1.00 0.00 H new ATOM 501 N CYS A 37 2.521 -2.568 0.069 1.00 0.00 N ATOM 502 CA CYS A 37 2.975 -1.281 0.583 1.00 0.00 C ATOM 503 C CYS A 37 3.461 -0.389 -0.554 1.00 0.00 C ATOM 504 O CYS A 37 3.310 0.832 -0.508 1.00 0.00 O ATOM 505 CB CYS A 37 4.097 -1.481 1.604 1.00 0.00 C ATOM 506 SG CYS A 37 3.633 -2.523 3.024 1.00 0.00 S ATOM 0 H CYS A 37 3.154 -3.345 0.255 1.00 0.00 H new ATOM 0 HA CYS A 37 2.132 -0.794 1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.954 -1.930 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.417 -0.506 1.972 1.00 0.00 H new ATOM 511 N LEU A 38 4.043 -1.010 -1.575 1.00 0.00 N ATOM 512 CA LEU A 38 4.551 -0.275 -2.727 1.00 0.00 C ATOM 513 C LEU A 38 3.417 0.436 -3.459 1.00 0.00 C ATOM 514 O LEU A 38 3.617 1.495 -4.052 1.00 0.00 O ATOM 515 CB LEU A 38 5.275 -1.225 -3.683 1.00 0.00 C ATOM 516 CG LEU A 38 6.209 -0.546 -4.687 1.00 0.00 C ATOM 517 CD1 LEU A 38 7.390 -1.448 -5.011 1.00 0.00 C ATOM 518 CD2 LEU A 38 5.451 -0.181 -5.954 1.00 0.00 C ATOM 0 H LEU A 38 4.174 -2.020 -1.628 1.00 0.00 H new ATOM 0 HA LEU A 38 5.256 0.476 -2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.854 -1.936 -3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.530 -1.799 -4.234 1.00 0.00 H new ATOM 0 HG LEU A 38 6.591 0.371 -4.238 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.044 -0.949 -5.726 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.947 -1.661 -4.098 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.027 -2.382 -5.441 1.00 0.00 H new ATOM 0 HD21 LEU A 38 6.130 0.301 -6.658 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.041 -1.084 -6.406 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.638 0.502 -5.708 1.00 0.00 H new ATOM 530 N GLY A 39 2.227 -0.153 -3.410 1.00 0.00 N ATOM 531 CA GLY A 39 1.079 0.440 -4.070 1.00 0.00 C ATOM 532 C GLY A 39 0.449 1.546 -3.248 1.00 0.00 C ATOM 533 O GLY A 39 -0.078 2.513 -3.798 1.00 0.00 O ATOM 0 H GLY A 39 2.037 -1.030 -2.925 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.385 0.839 -5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.336 -0.333 -4.265 1.00 0.00 H new ATOM 537 N CYS A 40 0.503 1.404 -1.928 1.00 0.00 N ATOM 538 CA CYS A 40 -0.067 2.399 -1.027 1.00 0.00 C ATOM 539 C CYS A 40 0.861 3.602 -0.888 1.00 0.00 C ATOM 540 O CYS A 40 0.437 4.747 -1.041 1.00 0.00 O ATOM 541 CB CYS A 40 -0.328 1.780 0.347 1.00 0.00 C ATOM 542 SG CYS A 40 -1.611 2.636 1.317 1.00 0.00 S ATOM 0 H CYS A 40 0.936 0.609 -1.458 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.012 2.739 -1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.622 0.739 0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.602 1.779 0.916 1.00 0.00 H new ATOM 547 N ALA A 41 2.129 3.333 -0.595 1.00 0.00 N ATOM 548 CA ALA A 41 3.117 4.390 -0.433 1.00 0.00 C ATOM 549 C ALA A 41 3.358 5.128 -1.745 1.00 0.00 C ATOM 550 O ALA A 41 2.668 4.895 -2.738 1.00 0.00 O ATOM 551 CB ALA A 41 4.421 3.814 0.097 1.00 0.00 C ATOM 0 H ALA A 41 2.496 2.390 -0.465 1.00 0.00 H new ATOM 0 HA ALA A 41 2.727 5.108 0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.152 4.615 0.214 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.244 3.341 1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.804 3.073 -0.605 1.00 0.00 H new