USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 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 Set 1.1: A 23 MET CE :methyl 139:sc= -2.22 (180deg=-3.84!) USER MOD Set 1.2: A 27 SER OG : rot 150:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.78 USER MOD Single : A 14 SER OG : rot 45:sc= 0.473 USER MOD Single : A 16 SER OG : rot -170:sc= -1.11 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.181 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 34 SER OG : rot -132:sc= 0.124 USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -8.161 2.695 1.014 1.00 0.00 N ATOM 150 CA GLY A 12 -6.951 2.596 1.809 1.00 0.00 C ATOM 151 C GLY A 12 -6.372 1.195 1.814 1.00 0.00 C ATOM 152 O GLY A 12 -6.046 0.656 2.871 1.00 0.00 O ATOM 0 HA2 GLY A 12 -6.207 3.292 1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.167 2.900 2.833 1.00 0.00 H new ATOM 156 N SER A 13 -6.243 0.604 0.630 1.00 0.00 N ATOM 157 CA SER A 13 -5.698 -0.742 0.504 1.00 0.00 C ATOM 158 C SER A 13 -4.967 -0.911 -0.824 1.00 0.00 C ATOM 159 O SER A 13 -4.987 -0.017 -1.671 1.00 0.00 O ATOM 160 CB SER A 13 -6.816 -1.778 0.620 1.00 0.00 C ATOM 161 OG SER A 13 -7.452 -1.704 1.884 1.00 0.00 O ATOM 0 H SER A 13 -6.508 1.036 -0.255 1.00 0.00 H new ATOM 0 HA SER A 13 -4.983 -0.896 1.313 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.550 -1.616 -0.170 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.406 -2.777 0.474 1.00 0.00 H new ATOM 0 HG SER A 13 -8.164 -2.376 1.932 1.00 0.00 H new ATOM 167 N SER A 14 -4.323 -2.060 -1.000 1.00 0.00 N ATOM 168 CA SER A 14 -3.587 -2.340 -2.224 1.00 0.00 C ATOM 169 C SER A 14 -3.270 -3.828 -2.348 1.00 0.00 C ATOM 170 O SER A 14 -3.153 -4.536 -1.348 1.00 0.00 O ATOM 171 CB SER A 14 -2.294 -1.527 -2.258 1.00 0.00 C ATOM 172 OG SER A 14 -2.454 -0.344 -3.022 1.00 0.00 O ATOM 0 H SER A 14 -4.297 -2.811 -0.310 1.00 0.00 H new ATOM 0 HA SER A 14 -4.215 -2.054 -3.068 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.996 -1.269 -1.242 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.492 -2.131 -2.682 1.00 0.00 H new ATOM 0 HG SER A 14 -3.302 0.087 -2.785 1.00 0.00 H new ATOM 178 N TRP A 15 -3.130 -4.293 -3.586 1.00 0.00 N ATOM 179 CA TRP A 15 -2.822 -5.693 -3.854 1.00 0.00 C ATOM 180 C TRP A 15 -1.331 -5.961 -3.652 1.00 0.00 C ATOM 181 O TRP A 15 -0.528 -5.030 -3.584 1.00 0.00 O ATOM 182 CB TRP A 15 -3.255 -6.055 -5.284 1.00 0.00 C ATOM 183 CG TRP A 15 -2.516 -7.219 -5.880 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.435 -7.160 -6.711 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.806 -8.609 -5.694 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.034 -8.428 -7.053 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.860 -9.334 -6.442 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.771 -9.312 -4.968 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.853 -10.726 -6.483 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.763 -10.694 -5.011 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.809 -11.387 -5.764 1.00 0.00 C ATOM 0 H TRP A 15 -3.226 -3.717 -4.423 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.373 -6.320 -3.153 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.322 -6.280 -5.282 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.114 -5.184 -5.925 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.964 -6.249 -7.050 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.249 -8.658 -7.663 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.510 -8.785 -4.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.118 -11.264 -7.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.505 -11.247 -4.454 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.828 -12.467 -5.777 1.00 0.00 H new ATOM 202 N SER A 16 -0.966 -7.236 -3.556 1.00 0.00 N ATOM 203 CA SER A 16 0.420 -7.620 -3.364 1.00 0.00 C ATOM 204 C SER A 16 0.762 -8.858 -4.186 1.00 0.00 C ATOM 205 O SER A 16 -0.043 -9.782 -4.298 1.00 0.00 O ATOM 206 CB SER A 16 0.703 -7.879 -1.882 1.00 0.00 C ATOM 207 OG SER A 16 1.954 -7.332 -1.499 1.00 0.00 O ATOM 0 H SER A 16 -1.617 -8.020 -3.609 1.00 0.00 H new ATOM 0 HA SER A 16 1.048 -6.797 -3.705 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.090 -7.442 -1.275 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.697 -8.952 -1.689 1.00 0.00 H new ATOM 0 HG SER A 16 2.185 -7.643 -0.599 1.00 0.00 H new ATOM 213 N ALA A 17 1.960 -8.867 -4.760 1.00 0.00 N ATOM 214 CA ALA A 17 2.409 -9.991 -5.573 1.00 0.00 C ATOM 215 C ALA A 17 3.388 -10.877 -4.807 1.00 0.00 C ATOM 216 O ALA A 17 3.615 -12.028 -5.179 1.00 0.00 O ATOM 217 CB ALA A 17 3.046 -9.488 -6.860 1.00 0.00 C ATOM 0 H ALA A 17 2.637 -8.109 -4.677 1.00 0.00 H new ATOM 0 HA ALA A 17 1.536 -10.596 -5.821 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.377 -10.337 -7.458 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.316 -8.909 -7.425 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.902 -8.857 -6.620 1.00 0.00 H new ATOM 223 N ASP A 18 3.966 -10.336 -3.736 1.00 0.00 N ATOM 224 CA ASP A 18 4.921 -11.083 -2.922 1.00 0.00 C ATOM 225 C ASP A 18 4.354 -12.445 -2.530 1.00 0.00 C ATOM 226 O ASP A 18 5.091 -13.425 -2.412 1.00 0.00 O ATOM 227 CB ASP A 18 5.287 -10.285 -1.668 1.00 0.00 C ATOM 228 CG ASP A 18 6.705 -9.752 -1.715 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.618 -10.525 -2.076 1.00 0.00 O ATOM 230 OD2 ASP A 18 6.904 -8.563 -1.390 1.00 0.00 O ATOM 0 H ASP A 18 3.790 -9.385 -3.413 1.00 0.00 H new ATOM 0 HA ASP A 18 5.821 -11.244 -3.516 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.593 -9.453 -1.555 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.169 -10.920 -0.790 1.00 0.00 H new ATOM 235 N LEU A 19 3.042 -12.498 -2.330 1.00 0.00 N ATOM 236 CA LEU A 19 2.375 -13.739 -1.955 1.00 0.00 C ATOM 237 C LEU A 19 0.949 -13.784 -2.497 1.00 0.00 C ATOM 238 O LEU A 19 0.105 -14.518 -1.985 1.00 0.00 O ATOM 239 CB LEU A 19 2.357 -13.894 -0.433 1.00 0.00 C ATOM 240 CG LEU A 19 2.047 -12.613 0.347 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.628 -12.649 0.896 1.00 0.00 C ATOM 242 CD2 LEU A 19 3.051 -12.416 1.473 1.00 0.00 C ATOM 0 H LEU A 19 2.419 -11.696 -2.421 1.00 0.00 H new ATOM 0 HA LEU A 19 2.935 -14.565 -2.393 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.617 -14.650 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.327 -14.272 -0.110 1.00 0.00 H new ATOM 0 HG LEU A 19 2.128 -11.768 -0.337 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.428 -11.730 1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.079 -12.739 0.071 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.518 -13.504 1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.814 -11.501 2.016 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.004 -13.265 2.155 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.055 -12.341 1.056 1.00 0.00 H new ATOM 254 N ASP A 20 0.690 -12.996 -3.539 1.00 0.00 N ATOM 255 CA ASP A 20 -0.633 -12.942 -4.158 1.00 0.00 C ATOM 256 C ASP A 20 -1.736 -12.875 -3.106 1.00 0.00 C ATOM 257 O ASP A 20 -2.367 -13.882 -2.785 1.00 0.00 O ATOM 258 CB ASP A 20 -0.847 -14.160 -5.061 1.00 0.00 C ATOM 259 CG ASP A 20 0.069 -14.151 -6.268 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.200 -13.084 -6.906 1.00 0.00 O ATOM 261 OD2 ASP A 20 0.655 -15.209 -6.577 1.00 0.00 O ATOM 0 H ASP A 20 1.381 -12.384 -3.973 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.682 -12.035 -4.760 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.677 -15.070 -4.486 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.884 -14.184 -5.395 1.00 0.00 H new ATOM 266 N LYS A 21 -1.961 -11.679 -2.574 1.00 0.00 N ATOM 267 CA LYS A 21 -2.987 -11.477 -1.559 1.00 0.00 C ATOM 268 C LYS A 21 -3.151 -9.994 -1.243 1.00 0.00 C ATOM 269 O LYS A 21 -2.180 -9.301 -0.942 1.00 0.00 O ATOM 270 CB LYS A 21 -2.635 -12.249 -0.285 1.00 0.00 C ATOM 271 CG LYS A 21 -3.546 -13.438 -0.022 1.00 0.00 C ATOM 272 CD LYS A 21 -2.938 -14.392 0.993 1.00 0.00 C ATOM 273 CE LYS A 21 -3.980 -14.893 1.981 1.00 0.00 C ATOM 274 NZ LYS A 21 -3.357 -15.602 3.134 1.00 0.00 N ATOM 0 H LYS A 21 -1.447 -10.836 -2.829 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.932 -11.854 -1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.605 -12.600 -0.355 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.683 -11.570 0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.511 -13.085 0.342 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.732 -13.969 -0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.490 -15.239 0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.136 -13.888 1.533 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.568 -14.051 2.347 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.670 -15.565 1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.101 -15.928 3.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.817 -16.421 2.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.718 -14.953 3.636 1.00 0.00 H new ATOM 288 N CYS A 22 -4.388 -9.515 -1.313 1.00 0.00 N ATOM 289 CA CYS A 22 -4.681 -8.115 -1.032 1.00 0.00 C ATOM 290 C CYS A 22 -4.575 -7.830 0.462 1.00 0.00 C ATOM 291 O CYS A 22 -4.683 -8.737 1.286 1.00 0.00 O ATOM 292 CB CYS A 22 -6.081 -7.756 -1.538 1.00 0.00 C ATOM 293 SG CYS A 22 -6.140 -6.235 -2.541 1.00 0.00 S ATOM 0 H CYS A 22 -5.203 -10.075 -1.562 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.947 -7.500 -1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.465 -8.585 -2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.747 -7.641 -0.683 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.363 -6.015 -2.924 1.00 0.00 H new ATOM 298 N MET A 23 -4.363 -6.563 0.803 1.00 0.00 N ATOM 299 CA MET A 23 -4.243 -6.161 2.198 1.00 0.00 C ATOM 300 C MET A 23 -4.237 -4.642 2.329 1.00 0.00 C ATOM 301 O MET A 23 -3.608 -3.942 1.534 1.00 0.00 O ATOM 302 CB MET A 23 -2.968 -6.743 2.811 1.00 0.00 C ATOM 303 CG MET A 23 -2.816 -6.447 4.294 1.00 0.00 C ATOM 304 SD MET A 23 -2.238 -7.874 5.234 1.00 0.00 S ATOM 305 CE MET A 23 -0.587 -7.341 5.677 1.00 0.00 C ATOM 0 H MET A 23 -4.271 -5.799 0.133 1.00 0.00 H new ATOM 0 HA MET A 23 -5.107 -6.550 2.737 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.963 -7.823 2.662 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.104 -6.344 2.279 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.115 -5.623 4.426 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.775 -6.118 4.695 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.377 -7.626 6.708 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.138 -7.814 5.015 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.516 -6.258 5.579 1.00 0.00 H new ATOM 315 N ASP A 24 -4.941 -4.138 3.336 1.00 0.00 N ATOM 316 CA ASP A 24 -5.019 -2.701 3.572 1.00 0.00 C ATOM 317 C ASP A 24 -3.636 -2.119 3.840 1.00 0.00 C ATOM 318 O ASP A 24 -2.726 -2.827 4.271 1.00 0.00 O ATOM 319 CB ASP A 24 -5.947 -2.407 4.752 1.00 0.00 C ATOM 320 CG ASP A 24 -5.640 -3.271 5.959 1.00 0.00 C ATOM 321 OD1 ASP A 24 -4.452 -3.371 6.330 1.00 0.00 O ATOM 322 OD2 ASP A 24 -6.588 -3.846 6.534 1.00 0.00 O ATOM 0 H ASP A 24 -5.466 -4.704 4.003 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.423 -2.231 2.675 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.857 -1.356 5.028 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.981 -2.569 4.447 1.00 0.00 H new ATOM 327 N CYS A 25 -3.486 -0.823 3.584 1.00 0.00 N ATOM 328 CA CYS A 25 -2.213 -0.145 3.799 1.00 0.00 C ATOM 329 C CYS A 25 -1.795 -0.224 5.263 1.00 0.00 C ATOM 330 O CYS A 25 -0.606 -0.274 5.578 1.00 0.00 O ATOM 331 CB CYS A 25 -2.311 1.317 3.362 1.00 0.00 C ATOM 332 SG CYS A 25 -2.952 1.548 1.673 1.00 0.00 S ATOM 0 H CYS A 25 -4.229 -0.222 3.228 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.456 -0.647 3.197 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.956 1.851 4.060 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.323 1.772 3.429 1.00 0.00 H new ATOM 337 N ALA A 26 -2.781 -0.236 6.154 1.00 0.00 N ATOM 338 CA ALA A 26 -2.515 -0.309 7.586 1.00 0.00 C ATOM 339 C ALA A 26 -2.236 -1.744 8.020 1.00 0.00 C ATOM 340 O ALA A 26 -3.160 -2.515 8.281 1.00 0.00 O ATOM 341 CB ALA A 26 -3.687 0.263 8.369 1.00 0.00 C ATOM 0 H ALA A 26 -3.771 -0.196 5.910 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.626 0.286 7.797 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.476 0.202 9.437 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.839 1.305 8.088 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.588 -0.308 8.145 1.00 0.00 H new ATOM 347 N SER A 27 -0.957 -2.094 8.096 1.00 0.00 N ATOM 348 CA SER A 27 -0.553 -3.436 8.499 1.00 0.00 C ATOM 349 C SER A 27 0.966 -3.549 8.564 1.00 0.00 C ATOM 350 O SER A 27 1.519 -4.085 9.524 1.00 0.00 O ATOM 351 CB SER A 27 -1.114 -4.475 7.525 1.00 0.00 C ATOM 352 OG SER A 27 -1.526 -5.645 8.210 1.00 0.00 O ATOM 0 H SER A 27 -0.181 -1.467 7.884 1.00 0.00 H new ATOM 0 HA SER A 27 -0.956 -3.627 9.493 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.959 -4.051 6.982 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.356 -4.731 6.785 1.00 0.00 H new ATOM 0 HG SER A 27 -2.269 -6.062 7.727 1.00 0.00 H new ATOM 358 N CYS A 28 1.635 -3.042 7.534 1.00 0.00 N ATOM 359 CA CYS A 28 3.087 -3.083 7.469 1.00 0.00 C ATOM 360 C CYS A 28 3.702 -1.869 8.159 1.00 0.00 C ATOM 361 O CYS A 28 4.513 -1.153 7.572 1.00 0.00 O ATOM 362 CB CYS A 28 3.552 -3.154 6.013 1.00 0.00 C ATOM 363 SG CYS A 28 2.902 -1.817 4.960 1.00 0.00 S ATOM 0 H CYS A 28 1.191 -2.597 6.731 1.00 0.00 H new ATOM 0 HA CYS A 28 3.423 -3.978 7.992 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.641 -3.124 5.989 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.250 -4.113 5.592 1.00 0.00 H new ATOM 368 N ARG A 29 3.309 -1.640 9.408 1.00 0.00 N ATOM 369 CA ARG A 29 3.822 -0.512 10.175 1.00 0.00 C ATOM 370 C ARG A 29 4.947 -0.952 11.106 1.00 0.00 C ATOM 371 O ARG A 29 5.889 -0.201 11.355 1.00 0.00 O ATOM 372 CB ARG A 29 2.696 0.135 10.985 1.00 0.00 C ATOM 373 CG ARG A 29 2.753 1.655 10.998 1.00 0.00 C ATOM 374 CD ARG A 29 1.779 2.247 12.006 1.00 0.00 C ATOM 375 NE ARG A 29 0.484 1.569 11.985 1.00 0.00 N ATOM 376 CZ ARG A 29 0.174 0.527 12.754 1.00 0.00 C ATOM 377 NH1 ARG A 29 1.061 0.033 13.610 1.00 0.00 N ATOM 378 NH2 ARG A 29 -1.029 -0.024 12.668 1.00 0.00 N ATOM 0 H ARG A 29 2.637 -2.221 9.910 1.00 0.00 H new ATOM 0 HA ARG A 29 4.222 0.220 9.473 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.737 -0.181 10.575 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.741 -0.231 12.011 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.766 1.979 11.237 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.523 2.036 10.003 1.00 0.00 H new ATOM 0 HD2 ARG A 29 2.207 2.178 13.006 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.636 3.306 11.792 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.227 1.916 11.341 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.988 0.452 13.682 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.815 -0.765 14.195 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.716 0.350 12.013 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.268 -0.822 13.257 1.00 0.00 H new ATOM 392 N ALA A 30 4.840 -2.174 11.618 1.00 0.00 N ATOM 393 CA ALA A 30 5.849 -2.714 12.522 1.00 0.00 C ATOM 394 C ALA A 30 6.953 -3.427 11.749 1.00 0.00 C ATOM 395 O ALA A 30 8.106 -3.452 12.177 1.00 0.00 O ATOM 396 CB ALA A 30 5.205 -3.662 13.523 1.00 0.00 C ATOM 0 H ALA A 30 4.066 -2.808 11.422 1.00 0.00 H new ATOM 0 HA ALA A 30 6.300 -1.883 13.063 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.969 -4.058 14.192 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.457 -3.124 14.105 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.727 -4.484 12.990 1.00 0.00 H new ATOM 402 N ARG A 31 6.591 -4.006 10.609 1.00 0.00 N ATOM 403 CA ARG A 31 7.552 -4.719 9.776 1.00 0.00 C ATOM 404 C ARG A 31 7.300 -4.445 8.295 1.00 0.00 C ATOM 405 O ARG A 31 6.637 -5.226 7.613 1.00 0.00 O ATOM 406 CB ARG A 31 7.475 -6.224 10.047 1.00 0.00 C ATOM 407 CG ARG A 31 7.751 -6.595 11.496 1.00 0.00 C ATOM 408 CD ARG A 31 6.564 -7.302 12.129 1.00 0.00 C ATOM 409 NE ARG A 31 6.606 -7.244 13.589 1.00 0.00 N ATOM 410 CZ ARG A 31 5.912 -8.054 14.384 1.00 0.00 C ATOM 411 NH1 ARG A 31 5.120 -8.985 13.866 1.00 0.00 N ATOM 412 NH2 ARG A 31 6.008 -7.933 15.701 1.00 0.00 N ATOM 0 H ARG A 31 5.640 -3.995 10.241 1.00 0.00 H new ATOM 0 HA ARG A 31 8.550 -4.360 10.029 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.484 -6.585 9.770 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.192 -6.738 9.406 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.628 -7.240 11.546 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.984 -5.695 12.064 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.640 -6.846 11.775 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.549 -8.344 11.808 1.00 0.00 H new ATOM 0 HE ARG A 31 7.203 -6.541 14.024 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.041 -9.082 12.854 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.590 -9.603 14.480 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.614 -7.219 16.105 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.476 -8.554 16.310 1.00 0.00 H new ATOM 426 N PRO A 32 7.830 -3.323 7.777 1.00 0.00 N ATOM 427 CA PRO A 32 7.660 -2.949 6.368 1.00 0.00 C ATOM 428 C PRO A 32 8.427 -3.872 5.429 1.00 0.00 C ATOM 429 O PRO A 32 9.622 -3.685 5.197 1.00 0.00 O ATOM 430 CB PRO A 32 8.229 -1.529 6.306 1.00 0.00 C ATOM 431 CG PRO A 32 9.199 -1.459 7.434 1.00 0.00 C ATOM 432 CD PRO A 32 8.636 -2.336 8.519 1.00 0.00 C ATOM 0 HA PRO A 32 6.620 -3.019 6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.719 -1.340 5.351 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.442 -0.782 6.414 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.184 -1.806 7.123 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.318 -0.433 7.783 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.425 -2.816 9.098 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.027 -1.766 9.221 1.00 0.00 H new ATOM 440 N HIS A 33 7.733 -4.870 4.893 1.00 0.00 N ATOM 441 CA HIS A 33 8.351 -5.824 3.979 1.00 0.00 C ATOM 442 C HIS A 33 7.293 -6.533 3.138 1.00 0.00 C ATOM 443 O HIS A 33 7.139 -7.753 3.210 1.00 0.00 O ATOM 444 CB HIS A 33 9.179 -6.845 4.763 1.00 0.00 C ATOM 445 CG HIS A 33 10.507 -7.144 4.138 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.487 -6.190 3.963 1.00 0.00 N ATOM 447 CD2 HIS A 33 11.016 -8.298 3.647 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.541 -6.743 3.390 1.00 0.00 C ATOM 449 NE2 HIS A 33 12.281 -8.022 3.189 1.00 0.00 N ATOM 0 H HIS A 33 6.744 -5.039 5.075 1.00 0.00 H new ATOM 0 HA HIS A 33 9.011 -5.277 3.306 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.338 -6.472 5.775 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.611 -7.771 4.851 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.520 -9.257 3.620 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.458 -6.236 3.130 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.917 -8.696 2.763 1.00 0.00 H new ATOM 458 N SER A 34 6.565 -5.761 2.338 1.00 0.00 N ATOM 459 CA SER A 34 5.529 -6.306 1.485 1.00 0.00 C ATOM 460 C SER A 34 5.539 -5.621 0.121 1.00 0.00 C ATOM 461 O SER A 34 6.519 -4.978 -0.255 1.00 0.00 O ATOM 462 CB SER A 34 4.159 -6.154 2.150 1.00 0.00 C ATOM 463 OG SER A 34 3.503 -7.407 2.258 1.00 0.00 O ATOM 0 H SER A 34 6.679 -4.750 2.267 1.00 0.00 H new ATOM 0 HA SER A 34 5.728 -7.367 1.336 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.279 -5.716 3.141 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.544 -5.466 1.570 1.00 0.00 H new ATOM 0 HG SER A 34 2.579 -7.321 1.942 1.00 0.00 H new ATOM 469 N ASP A 35 4.444 -5.765 -0.616 1.00 0.00 N ATOM 470 CA ASP A 35 4.323 -5.167 -1.933 1.00 0.00 C ATOM 471 C ASP A 35 3.158 -4.184 -1.988 1.00 0.00 C ATOM 472 O ASP A 35 3.251 -3.133 -2.622 1.00 0.00 O ATOM 473 CB ASP A 35 4.143 -6.255 -2.995 1.00 0.00 C ATOM 474 CG ASP A 35 5.366 -6.413 -3.876 1.00 0.00 C ATOM 475 OD1 ASP A 35 6.255 -7.216 -3.521 1.00 0.00 O ATOM 476 OD2 ASP A 35 5.437 -5.732 -4.921 1.00 0.00 O ATOM 0 H ASP A 35 3.625 -6.295 -0.318 1.00 0.00 H new ATOM 0 HA ASP A 35 5.241 -4.617 -2.137 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.927 -7.204 -2.505 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.280 -6.013 -3.616 1.00 0.00 H new ATOM 481 N PHE A 36 2.061 -4.531 -1.322 1.00 0.00 N ATOM 482 CA PHE A 36 0.879 -3.676 -1.300 1.00 0.00 C ATOM 483 C PHE A 36 1.201 -2.308 -0.707 1.00 0.00 C ATOM 484 O PHE A 36 0.566 -1.309 -1.048 1.00 0.00 O ATOM 485 CB PHE A 36 -0.247 -4.342 -0.505 1.00 0.00 C ATOM 486 CG PHE A 36 0.051 -4.493 0.959 1.00 0.00 C ATOM 487 CD1 PHE A 36 0.777 -5.577 1.425 1.00 0.00 C ATOM 488 CD2 PHE A 36 -0.397 -3.549 1.871 1.00 0.00 C ATOM 489 CE1 PHE A 36 1.051 -5.719 2.772 1.00 0.00 C ATOM 490 CE2 PHE A 36 -0.126 -3.686 3.219 1.00 0.00 C ATOM 491 CZ PHE A 36 0.599 -4.771 3.670 1.00 0.00 C ATOM 0 H PHE A 36 1.966 -5.397 -0.791 1.00 0.00 H new ATOM 0 HA PHE A 36 0.550 -3.533 -2.329 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.158 -3.755 -0.622 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.445 -5.326 -0.929 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.133 -6.320 0.727 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -0.964 -2.698 1.524 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.617 -6.569 3.122 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -0.481 -2.945 3.920 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.813 -4.879 4.723 1.00 0.00 H new ATOM 501 N CYS A 37 2.191 -2.266 0.178 1.00 0.00 N ATOM 502 CA CYS A 37 2.594 -1.015 0.812 1.00 0.00 C ATOM 503 C CYS A 37 3.332 -0.120 -0.177 1.00 0.00 C ATOM 504 O CYS A 37 3.185 1.102 -0.154 1.00 0.00 O ATOM 505 CB CYS A 37 3.481 -1.293 2.027 1.00 0.00 C ATOM 506 SG CYS A 37 2.875 -2.634 3.101 1.00 0.00 S ATOM 0 H CYS A 37 2.728 -3.081 0.472 1.00 0.00 H new ATOM 0 HA CYS A 37 1.693 -0.498 1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.484 -1.544 1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.567 -0.380 2.617 1.00 0.00 H new ATOM 511 N LEU A 38 4.123 -0.737 -1.049 1.00 0.00 N ATOM 512 CA LEU A 38 4.882 0.006 -2.049 1.00 0.00 C ATOM 513 C LEU A 38 3.943 0.684 -3.038 1.00 0.00 C ATOM 514 O LEU A 38 4.259 1.740 -3.589 1.00 0.00 O ATOM 515 CB LEU A 38 5.841 -0.927 -2.795 1.00 0.00 C ATOM 516 CG LEU A 38 6.488 -2.021 -1.942 1.00 0.00 C ATOM 517 CD1 LEU A 38 7.589 -2.722 -2.720 1.00 0.00 C ATOM 518 CD2 LEU A 38 7.037 -1.436 -0.649 1.00 0.00 C ATOM 0 H LEU A 38 4.255 -1.748 -1.084 1.00 0.00 H new ATOM 0 HA LEU A 38 5.463 0.772 -1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.298 -1.401 -3.612 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.631 -0.325 -3.244 1.00 0.00 H new ATOM 0 HG LEU A 38 5.724 -2.756 -1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.038 -3.496 -2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.168 -3.176 -3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.352 -1.997 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.493 -2.229 -0.056 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.787 -0.680 -0.881 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.225 -0.980 -0.082 1.00 0.00 H new ATOM 530 N GLY A 39 2.786 0.069 -3.259 1.00 0.00 N ATOM 531 CA GLY A 39 1.814 0.625 -4.180 1.00 0.00 C ATOM 532 C GLY A 39 0.921 1.661 -3.526 1.00 0.00 C ATOM 533 O GLY A 39 0.460 2.595 -4.182 1.00 0.00 O ATOM 0 H GLY A 39 2.505 -0.806 -2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.335 1.079 -5.023 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.198 -0.179 -4.582 1.00 0.00 H new ATOM 537 N CYS A 40 0.675 1.498 -2.230 1.00 0.00 N ATOM 538 CA CYS A 40 -0.168 2.429 -1.490 1.00 0.00 C ATOM 539 C CYS A 40 0.528 3.776 -1.324 1.00 0.00 C ATOM 540 O CYS A 40 -0.087 4.829 -1.493 1.00 0.00 O ATOM 541 CB CYS A 40 -0.522 1.852 -0.119 1.00 0.00 C ATOM 542 SG CYS A 40 -1.668 2.888 0.849 1.00 0.00 S ATOM 0 H CYS A 40 1.047 0.730 -1.671 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.085 2.581 -2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.967 0.866 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.395 1.712 0.453 1.00 0.00 H new ATOM 547 N ALA A 41 1.813 3.735 -0.992 1.00 0.00 N ATOM 548 CA ALA A 41 2.593 4.951 -0.802 1.00 0.00 C ATOM 549 C ALA A 41 2.674 5.760 -2.092 1.00 0.00 C ATOM 550 O ALA A 41 2.001 5.449 -3.074 1.00 0.00 O ATOM 551 CB ALA A 41 3.989 4.609 -0.303 1.00 0.00 C ATOM 0 H ALA A 41 2.337 2.872 -0.849 1.00 0.00 H new ATOM 0 HA ALA A 41 2.090 5.562 -0.053 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.561 5.527 -0.165 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.916 4.081 0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.491 3.975 -1.033 1.00 0.00 H new