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 Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -155:sc= -0.774 (180deg=-1.84!) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.0533 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-0.68) USER MOD Single : A 34 SER OG : rot -135:sc= 1.54 USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -9.456 1.308 -0.458 1.00 0.00 N ATOM 150 CA GLY A 12 -8.483 1.770 0.515 1.00 0.00 C ATOM 151 C GLY A 12 -7.283 0.849 0.619 1.00 0.00 C ATOM 152 O GLY A 12 -6.150 1.311 0.760 1.00 0.00 O ATOM 0 HA2 GLY A 12 -8.147 2.770 0.241 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.961 1.851 1.491 1.00 0.00 H new ATOM 156 N SER A 13 -7.531 -0.454 0.552 1.00 0.00 N ATOM 157 CA SER A 13 -6.462 -1.442 0.642 1.00 0.00 C ATOM 158 C SER A 13 -5.695 -1.536 -0.673 1.00 0.00 C ATOM 159 O SER A 13 -5.864 -0.703 -1.563 1.00 0.00 O ATOM 160 CB SER A 13 -7.036 -2.811 1.011 1.00 0.00 C ATOM 161 OG SER A 13 -7.728 -3.386 -0.083 1.00 0.00 O ATOM 0 H SER A 13 -8.463 -0.851 0.436 1.00 0.00 H new ATOM 0 HA SER A 13 -5.770 -1.123 1.422 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.230 -3.474 1.324 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.712 -2.708 1.860 1.00 0.00 H new ATOM 0 HG SER A 13 -8.084 -4.261 0.178 1.00 0.00 H new ATOM 167 N SER A 14 -4.853 -2.558 -0.790 1.00 0.00 N ATOM 168 CA SER A 14 -4.063 -2.763 -1.995 1.00 0.00 C ATOM 169 C SER A 14 -3.660 -4.228 -2.146 1.00 0.00 C ATOM 170 O SER A 14 -3.421 -4.924 -1.157 1.00 0.00 O ATOM 171 CB SER A 14 -2.817 -1.876 -1.974 1.00 0.00 C ATOM 172 OG SER A 14 -2.615 -1.251 -3.230 1.00 0.00 O ATOM 0 H SER A 14 -4.701 -3.257 -0.063 1.00 0.00 H new ATOM 0 HA SER A 14 -4.680 -2.488 -2.850 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.920 -1.117 -1.199 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.944 -2.476 -1.718 1.00 0.00 H new ATOM 0 HG SER A 14 -1.814 -0.688 -3.190 1.00 0.00 H new ATOM 178 N TRP A 15 -3.587 -4.689 -3.390 1.00 0.00 N ATOM 179 CA TRP A 15 -3.212 -6.069 -3.682 1.00 0.00 C ATOM 180 C TRP A 15 -1.701 -6.257 -3.552 1.00 0.00 C ATOM 181 O TRP A 15 -0.941 -5.288 -3.582 1.00 0.00 O ATOM 182 CB TRP A 15 -3.689 -6.447 -5.092 1.00 0.00 C ATOM 183 CG TRP A 15 -2.967 -7.614 -5.699 1.00 0.00 C ATOM 184 CD1 TRP A 15 -2.020 -7.568 -6.682 1.00 0.00 C ATOM 185 CD2 TRP A 15 -3.135 -8.999 -5.370 1.00 0.00 C ATOM 186 NE1 TRP A 15 -1.589 -8.836 -6.982 1.00 0.00 N ATOM 187 CE2 TRP A 15 -2.258 -9.731 -6.191 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.940 -9.690 -4.462 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -2.166 -11.118 -6.129 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.848 -11.068 -4.401 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.966 -11.769 -5.231 1.00 0.00 C ATOM 0 H TRP A 15 -3.784 -4.124 -4.216 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.693 -6.727 -2.959 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.754 -6.675 -5.053 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.572 -5.583 -5.746 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -1.662 -6.665 -7.155 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.885 -9.073 -7.681 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.623 -9.157 -3.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.486 -11.662 -6.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.466 -11.612 -3.702 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.916 -12.846 -5.161 1.00 0.00 H new ATOM 202 N SER A 16 -1.272 -7.508 -3.407 1.00 0.00 N ATOM 203 CA SER A 16 0.140 -7.820 -3.273 1.00 0.00 C ATOM 204 C SER A 16 0.529 -8.980 -4.181 1.00 0.00 C ATOM 205 O SER A 16 -0.243 -9.920 -4.368 1.00 0.00 O ATOM 206 CB SER A 16 0.479 -8.160 -1.822 1.00 0.00 C ATOM 207 OG SER A 16 1.780 -7.712 -1.484 1.00 0.00 O ATOM 0 H SER A 16 -1.887 -8.321 -3.380 1.00 0.00 H new ATOM 0 HA SER A 16 0.707 -6.939 -3.572 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.252 -7.700 -1.157 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.412 -9.238 -1.672 1.00 0.00 H new ATOM 0 HG SER A 16 1.972 -7.940 -0.550 1.00 0.00 H new ATOM 213 N ALA A 17 1.731 -8.910 -4.739 1.00 0.00 N ATOM 214 CA ALA A 17 2.222 -9.956 -5.626 1.00 0.00 C ATOM 215 C ALA A 17 3.318 -10.781 -4.956 1.00 0.00 C ATOM 216 O ALA A 17 3.564 -11.925 -5.336 1.00 0.00 O ATOM 217 CB ALA A 17 2.734 -9.351 -6.925 1.00 0.00 C ATOM 0 H ALA A 17 2.384 -8.140 -4.593 1.00 0.00 H new ATOM 0 HA ALA A 17 1.390 -10.623 -5.851 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.098 -10.145 -7.578 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.924 -8.816 -7.421 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.547 -8.659 -6.708 1.00 0.00 H new ATOM 223 N ASP A 18 3.973 -10.193 -3.957 1.00 0.00 N ATOM 224 CA ASP A 18 5.042 -10.877 -3.236 1.00 0.00 C ATOM 225 C ASP A 18 4.571 -12.236 -2.722 1.00 0.00 C ATOM 226 O ASP A 18 5.356 -13.179 -2.625 1.00 0.00 O ATOM 227 CB ASP A 18 5.527 -10.018 -2.068 1.00 0.00 C ATOM 228 CG ASP A 18 6.899 -10.436 -1.575 1.00 0.00 C ATOM 229 OD1 ASP A 18 7.770 -10.728 -2.420 1.00 0.00 O ATOM 230 OD2 ASP A 18 7.102 -10.470 -0.342 1.00 0.00 O ATOM 0 H ASP A 18 3.782 -9.246 -3.630 1.00 0.00 H new ATOM 0 HA ASP A 18 5.868 -11.038 -3.929 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.557 -8.973 -2.377 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.812 -10.087 -1.248 1.00 0.00 H new ATOM 235 N LEU A 19 3.286 -12.326 -2.399 1.00 0.00 N ATOM 236 CA LEU A 19 2.710 -13.569 -1.899 1.00 0.00 C ATOM 237 C LEU A 19 1.250 -13.706 -2.320 1.00 0.00 C ATOM 238 O LEU A 19 0.485 -14.447 -1.702 1.00 0.00 O ATOM 239 CB LEU A 19 2.819 -13.630 -0.374 1.00 0.00 C ATOM 240 CG LEU A 19 2.425 -12.343 0.355 1.00 0.00 C ATOM 241 CD1 LEU A 19 1.308 -12.610 1.352 1.00 0.00 C ATOM 242 CD2 LEU A 19 3.630 -11.733 1.056 1.00 0.00 C ATOM 0 H LEU A 19 2.624 -11.554 -2.474 1.00 0.00 H new ATOM 0 HA LEU A 19 3.272 -14.397 -2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.189 -14.442 -0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.846 -13.881 -0.108 1.00 0.00 H new ATOM 0 HG LEU A 19 2.061 -11.631 -0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.043 -11.682 1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.436 -12.998 0.826 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.643 -13.342 2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.329 -10.819 1.568 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.026 -12.443 1.783 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.400 -11.500 0.320 1.00 0.00 H new ATOM 254 N ASP A 20 0.870 -12.991 -3.376 1.00 0.00 N ATOM 255 CA ASP A 20 -0.499 -13.029 -3.886 1.00 0.00 C ATOM 256 C ASP A 20 -1.516 -12.960 -2.751 1.00 0.00 C ATOM 257 O ASP A 20 -2.077 -13.977 -2.341 1.00 0.00 O ATOM 258 CB ASP A 20 -0.723 -14.297 -4.712 1.00 0.00 C ATOM 259 CG ASP A 20 -0.427 -14.090 -6.184 1.00 0.00 C ATOM 260 OD1 ASP A 20 0.760 -13.923 -6.534 1.00 0.00 O ATOM 261 OD2 ASP A 20 -1.383 -14.092 -6.988 1.00 0.00 O ATOM 0 H ASP A 20 1.494 -12.375 -3.898 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.642 -12.156 -4.523 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.089 -15.095 -4.326 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.756 -14.625 -4.595 1.00 0.00 H new ATOM 266 N LYS A 21 -1.747 -11.754 -2.247 1.00 0.00 N ATOM 267 CA LYS A 21 -2.693 -11.549 -1.159 1.00 0.00 C ATOM 268 C LYS A 21 -2.930 -10.062 -0.917 1.00 0.00 C ATOM 269 O LYS A 21 -1.985 -9.278 -0.832 1.00 0.00 O ATOM 270 CB LYS A 21 -2.182 -12.216 0.122 1.00 0.00 C ATOM 271 CG LYS A 21 -2.972 -13.452 0.521 1.00 0.00 C ATOM 272 CD LYS A 21 -4.452 -13.141 0.680 1.00 0.00 C ATOM 273 CE LYS A 21 -5.309 -14.032 -0.206 1.00 0.00 C ATOM 274 NZ LYS A 21 -5.658 -13.363 -1.490 1.00 0.00 N ATOM 0 H LYS A 21 -1.291 -10.903 -2.575 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.641 -12.006 -1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.136 -12.492 -0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.218 -11.493 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.841 -14.228 -0.234 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.580 -13.849 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.743 -13.275 1.722 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.634 -12.096 0.430 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.776 -14.960 -0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.223 -14.301 0.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.537 -13.771 -1.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.791 -12.345 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -4.889 -13.505 -2.176 1.00 0.00 H new ATOM 288 N CYS A 22 -4.198 -9.681 -0.807 1.00 0.00 N ATOM 289 CA CYS A 22 -4.559 -8.289 -0.575 1.00 0.00 C ATOM 290 C CYS A 22 -4.178 -7.857 0.837 1.00 0.00 C ATOM 291 O CYS A 22 -3.964 -8.691 1.716 1.00 0.00 O ATOM 292 CB CYS A 22 -6.060 -8.086 -0.797 1.00 0.00 C ATOM 293 SG CYS A 22 -6.478 -7.329 -2.402 1.00 0.00 S ATOM 0 H CYS A 22 -4.992 -10.317 -0.875 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.008 -7.673 -1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.562 -9.051 -0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.453 -7.458 0.002 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.768 -7.200 -2.498 1.00 0.00 H new ATOM 298 N MET A 23 -4.095 -6.548 1.046 1.00 0.00 N ATOM 299 CA MET A 23 -3.741 -6.003 2.349 1.00 0.00 C ATOM 300 C MET A 23 -4.023 -4.505 2.405 1.00 0.00 C ATOM 301 O MET A 23 -3.783 -3.781 1.438 1.00 0.00 O ATOM 302 CB MET A 23 -2.265 -6.273 2.655 1.00 0.00 C ATOM 303 CG MET A 23 -2.043 -7.070 3.930 1.00 0.00 C ATOM 304 SD MET A 23 -0.684 -8.247 3.784 1.00 0.00 S ATOM 305 CE MET A 23 -0.447 -8.704 5.499 1.00 0.00 C ATOM 0 H MET A 23 -4.269 -5.845 0.328 1.00 0.00 H new ATOM 0 HA MET A 23 -4.354 -6.497 3.103 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.822 -6.812 1.818 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.739 -5.321 2.735 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.838 -6.384 4.752 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.958 -7.606 4.183 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.363 -9.429 5.574 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.195 -7.817 6.080 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.365 -9.144 5.888 1.00 0.00 H new ATOM 315 N ASP A 24 -4.536 -4.046 3.542 1.00 0.00 N ATOM 316 CA ASP A 24 -4.851 -2.635 3.722 1.00 0.00 C ATOM 317 C ASP A 24 -3.599 -1.776 3.583 1.00 0.00 C ATOM 318 O ASP A 24 -2.479 -2.270 3.703 1.00 0.00 O ATOM 319 CB ASP A 24 -5.496 -2.406 5.091 1.00 0.00 C ATOM 320 CG ASP A 24 -7.010 -2.360 5.017 1.00 0.00 C ATOM 321 OD1 ASP A 24 -7.543 -1.500 4.284 1.00 0.00 O ATOM 322 OD2 ASP A 24 -7.662 -3.183 5.693 1.00 0.00 O ATOM 0 H ASP A 24 -4.742 -4.631 4.352 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.556 -2.343 2.944 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.192 -3.202 5.770 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.127 -1.470 5.511 1.00 0.00 H new ATOM 327 N CYS A 25 -3.798 -0.487 3.330 1.00 0.00 N ATOM 328 CA CYS A 25 -2.684 0.442 3.175 1.00 0.00 C ATOM 329 C CYS A 25 -2.010 0.715 4.514 1.00 0.00 C ATOM 330 O CYS A 25 -0.803 0.954 4.577 1.00 0.00 O ATOM 331 CB CYS A 25 -3.170 1.755 2.559 1.00 0.00 C ATOM 332 SG CYS A 25 -1.832 2.916 2.133 1.00 0.00 S ATOM 0 H CYS A 25 -4.719 -0.062 3.228 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.953 -0.016 2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.743 1.532 1.659 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.850 2.242 3.258 1.00 0.00 H new ATOM 337 N ALA A 26 -2.796 0.679 5.586 1.00 0.00 N ATOM 338 CA ALA A 26 -2.274 0.922 6.924 1.00 0.00 C ATOM 339 C ALA A 26 -1.617 -0.330 7.494 1.00 0.00 C ATOM 340 O ALA A 26 -2.293 -1.209 8.028 1.00 0.00 O ATOM 341 CB ALA A 26 -3.387 1.402 7.844 1.00 0.00 C ATOM 0 H ALA A 26 -3.797 0.484 5.553 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.513 1.699 6.855 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.984 1.580 8.841 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.809 2.328 7.453 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.167 0.643 7.898 1.00 0.00 H new ATOM 347 N SER A 27 -0.295 -0.404 7.377 1.00 0.00 N ATOM 348 CA SER A 27 0.454 -1.549 7.881 1.00 0.00 C ATOM 349 C SER A 27 1.956 -1.328 7.729 1.00 0.00 C ATOM 350 O SER A 27 2.737 -1.675 8.616 1.00 0.00 O ATOM 351 CB SER A 27 0.036 -2.822 7.144 1.00 0.00 C ATOM 352 OG SER A 27 -0.027 -3.927 8.030 1.00 0.00 O ATOM 0 H SER A 27 0.279 0.315 6.938 1.00 0.00 H new ATOM 0 HA SER A 27 0.228 -1.661 8.941 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.937 -2.672 6.675 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.746 -3.033 6.344 1.00 0.00 H new ATOM 0 HG SER A 27 -0.298 -4.728 7.535 1.00 0.00 H new ATOM 358 N CYS A 28 2.354 -0.751 6.600 1.00 0.00 N ATOM 359 CA CYS A 28 3.758 -0.485 6.329 1.00 0.00 C ATOM 360 C CYS A 28 4.189 0.850 6.931 1.00 0.00 C ATOM 361 O CYS A 28 4.749 1.703 6.240 1.00 0.00 O ATOM 362 CB CYS A 28 4.015 -0.484 4.822 1.00 0.00 C ATOM 363 SG CYS A 28 4.325 -2.135 4.116 1.00 0.00 S ATOM 0 H CYS A 28 1.720 -0.458 5.857 1.00 0.00 H new ATOM 0 HA CYS A 28 4.347 -1.277 6.792 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.156 -0.041 4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.872 0.156 4.611 1.00 0.00 H new ATOM 368 N ARG A 29 3.923 1.028 8.220 1.00 0.00 N ATOM 369 CA ARG A 29 4.283 2.261 8.910 1.00 0.00 C ATOM 370 C ARG A 29 5.396 2.017 9.926 1.00 0.00 C ATOM 371 O ARG A 29 6.164 2.925 10.246 1.00 0.00 O ATOM 372 CB ARG A 29 3.058 2.854 9.610 1.00 0.00 C ATOM 373 CG ARG A 29 2.220 3.748 8.712 1.00 0.00 C ATOM 374 CD ARG A 29 0.832 3.974 9.290 1.00 0.00 C ATOM 375 NE ARG A 29 0.122 5.051 8.602 1.00 0.00 N ATOM 376 CZ ARG A 29 -1.196 5.222 8.656 1.00 0.00 C ATOM 377 NH1 ARG A 29 -1.953 4.394 9.365 1.00 0.00 N ATOM 378 NH2 ARG A 29 -1.762 6.226 7.998 1.00 0.00 N ATOM 0 H ARG A 29 3.460 0.335 8.808 1.00 0.00 H new ATOM 0 HA ARG A 29 4.648 2.969 8.166 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.435 2.042 9.984 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.387 3.428 10.476 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.721 4.707 8.581 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.135 3.296 7.724 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.254 3.053 9.216 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.915 4.214 10.350 1.00 0.00 H new ATOM 0 HE ARG A 29 0.669 5.710 8.048 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.525 3.620 9.873 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.963 4.531 9.402 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.186 6.866 7.451 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.773 6.357 8.039 1.00 0.00 H new ATOM 392 N ALA A 30 5.479 0.790 10.430 1.00 0.00 N ATOM 393 CA ALA A 30 6.499 0.434 11.408 1.00 0.00 C ATOM 394 C ALA A 30 7.636 -0.349 10.760 1.00 0.00 C ATOM 395 O ALA A 30 8.789 -0.247 11.179 1.00 0.00 O ATOM 396 CB ALA A 30 5.883 -0.369 12.543 1.00 0.00 C ATOM 0 H ALA A 30 4.852 0.026 10.177 1.00 0.00 H new ATOM 0 HA ALA A 30 6.915 1.357 11.813 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.656 -0.628 13.266 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.112 0.226 13.033 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.439 -1.281 12.144 1.00 0.00 H new ATOM 402 N ARG A 31 7.305 -1.133 9.738 1.00 0.00 N ATOM 403 CA ARG A 31 8.304 -1.932 9.037 1.00 0.00 C ATOM 404 C ARG A 31 7.872 -2.216 7.600 1.00 0.00 C ATOM 405 O ARG A 31 7.304 -3.269 7.311 1.00 0.00 O ATOM 406 CB ARG A 31 8.542 -3.249 9.778 1.00 0.00 C ATOM 407 CG ARG A 31 9.542 -3.134 10.917 1.00 0.00 C ATOM 408 CD ARG A 31 8.846 -2.925 12.252 1.00 0.00 C ATOM 409 NE ARG A 31 8.640 -4.184 12.965 1.00 0.00 N ATOM 410 CZ ARG A 31 8.383 -4.264 14.269 1.00 0.00 C ATOM 411 NH1 ARG A 31 8.301 -3.163 15.004 1.00 0.00 N ATOM 412 NH2 ARG A 31 8.209 -5.449 14.838 1.00 0.00 N ATOM 0 H ARG A 31 6.356 -1.232 9.378 1.00 0.00 H new ATOM 0 HA ARG A 31 9.232 -1.361 9.010 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.593 -3.610 10.174 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.896 -3.997 9.068 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.151 -4.037 10.961 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.220 -2.302 10.725 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.441 -2.252 12.869 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.884 -2.440 12.087 1.00 0.00 H new ATOM 0 HE ARG A 31 8.696 -5.052 12.433 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.435 -2.249 14.571 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.104 -3.230 16.003 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.272 -6.298 14.277 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.012 -5.511 15.837 1.00 0.00 H new ATOM 426 N PRO A 32 8.138 -1.275 6.678 1.00 0.00 N ATOM 427 CA PRO A 32 7.776 -1.430 5.265 1.00 0.00 C ATOM 428 C PRO A 32 8.386 -2.683 4.648 1.00 0.00 C ATOM 429 O PRO A 32 9.593 -2.752 4.420 1.00 0.00 O ATOM 430 CB PRO A 32 8.352 -0.174 4.601 1.00 0.00 C ATOM 431 CG PRO A 32 8.499 0.813 5.708 1.00 0.00 C ATOM 432 CD PRO A 32 8.812 0.009 6.938 1.00 0.00 C ATOM 0 HA PRO A 32 6.699 -1.538 5.133 1.00 0.00 H new ATOM 0 HB2 PRO A 32 9.311 -0.382 4.128 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.687 0.201 3.823 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.296 1.525 5.493 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.584 1.390 5.841 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.886 -0.120 7.073 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.432 0.488 7.840 1.00 0.00 H new ATOM 440 N HIS A 33 7.541 -3.674 4.379 1.00 0.00 N ATOM 441 CA HIS A 33 7.996 -4.927 3.788 1.00 0.00 C ATOM 442 C HIS A 33 6.857 -5.621 3.049 1.00 0.00 C ATOM 443 O HIS A 33 6.479 -6.745 3.381 1.00 0.00 O ATOM 444 CB HIS A 33 8.561 -5.849 4.869 1.00 0.00 C ATOM 445 CG HIS A 33 9.963 -5.511 5.273 1.00 0.00 C ATOM 446 ND1 HIS A 33 11.073 -6.021 4.635 1.00 0.00 N ATOM 447 CD2 HIS A 33 10.433 -4.707 6.256 1.00 0.00 C ATOM 448 CE1 HIS A 33 12.165 -5.548 5.208 1.00 0.00 C ATOM 449 NE2 HIS A 33 11.804 -4.748 6.194 1.00 0.00 N ATOM 0 H HIS A 33 6.538 -3.633 4.561 1.00 0.00 H new ATOM 0 HA HIS A 33 8.784 -4.700 3.070 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.917 -5.802 5.747 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.534 -6.877 4.508 1.00 0.00 H new ATOM 0 HD2 HIS A 33 9.840 -4.139 6.958 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.180 -5.777 4.919 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.440 -4.242 6.810 1.00 0.00 H new ATOM 458 N SER A 34 6.315 -4.945 2.042 1.00 0.00 N ATOM 459 CA SER A 34 5.223 -5.492 1.254 1.00 0.00 C ATOM 460 C SER A 34 4.966 -4.638 0.018 1.00 0.00 C ATOM 461 O SER A 34 5.181 -3.426 0.031 1.00 0.00 O ATOM 462 CB SER A 34 3.951 -5.589 2.100 1.00 0.00 C ATOM 463 OG SER A 34 3.499 -6.929 2.187 1.00 0.00 O ATOM 0 H SER A 34 6.617 -4.014 1.754 1.00 0.00 H new ATOM 0 HA SER A 34 5.508 -6.493 0.929 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.145 -5.201 3.100 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.171 -4.966 1.662 1.00 0.00 H new ATOM 0 HG SER A 34 2.529 -6.957 2.047 1.00 0.00 H new ATOM 469 N ASP A 35 4.513 -5.279 -1.049 1.00 0.00 N ATOM 470 CA ASP A 35 4.231 -4.587 -2.296 1.00 0.00 C ATOM 471 C ASP A 35 2.878 -3.883 -2.242 1.00 0.00 C ATOM 472 O ASP A 35 2.678 -2.855 -2.889 1.00 0.00 O ATOM 473 CB ASP A 35 4.262 -5.570 -3.468 1.00 0.00 C ATOM 474 CG ASP A 35 5.621 -5.628 -4.137 1.00 0.00 C ATOM 475 OD1 ASP A 35 6.640 -5.570 -3.418 1.00 0.00 O ATOM 476 OD2 ASP A 35 5.666 -5.733 -5.381 1.00 0.00 O ATOM 0 H ASP A 35 4.332 -6.283 -1.075 1.00 0.00 H new ATOM 0 HA ASP A 35 5.003 -3.832 -2.442 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.992 -6.564 -3.112 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.511 -5.280 -4.202 1.00 0.00 H new ATOM 481 N PHE A 36 1.950 -4.444 -1.472 1.00 0.00 N ATOM 482 CA PHE A 36 0.616 -3.866 -1.346 1.00 0.00 C ATOM 483 C PHE A 36 0.679 -2.437 -0.814 1.00 0.00 C ATOM 484 O PHE A 36 -0.022 -1.553 -1.304 1.00 0.00 O ATOM 485 CB PHE A 36 -0.266 -4.735 -0.439 1.00 0.00 C ATOM 486 CG PHE A 36 0.083 -4.661 1.022 1.00 0.00 C ATOM 487 CD1 PHE A 36 -0.296 -3.568 1.786 1.00 0.00 C ATOM 488 CD2 PHE A 36 0.784 -5.688 1.634 1.00 0.00 C ATOM 489 CE1 PHE A 36 0.020 -3.499 3.130 1.00 0.00 C ATOM 490 CE2 PHE A 36 1.101 -5.626 2.978 1.00 0.00 C ATOM 491 CZ PHE A 36 0.719 -4.531 3.726 1.00 0.00 C ATOM 0 H PHE A 36 2.096 -5.294 -0.928 1.00 0.00 H new ATOM 0 HA PHE A 36 0.172 -3.836 -2.341 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.306 -4.434 -0.567 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.192 -5.772 -0.766 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.845 -2.760 1.325 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.086 -6.547 1.054 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -0.279 -2.640 3.713 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.647 -6.434 3.442 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.966 -4.481 4.776 1.00 0.00 H new ATOM 501 N CYS A 37 1.521 -2.212 0.188 1.00 0.00 N ATOM 502 CA CYS A 37 1.661 -0.884 0.774 1.00 0.00 C ATOM 503 C CYS A 37 2.445 0.037 -0.152 1.00 0.00 C ATOM 504 O CYS A 37 2.206 1.244 -0.193 1.00 0.00 O ATOM 505 CB CYS A 37 2.345 -0.964 2.139 1.00 0.00 C ATOM 506 SG CYS A 37 3.907 -1.901 2.143 1.00 0.00 S ATOM 0 H CYS A 37 2.114 -2.927 0.610 1.00 0.00 H new ATOM 0 HA CYS A 37 0.662 -0.470 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.541 0.048 2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.658 -1.423 2.850 1.00 0.00 H new ATOM 511 N LEU A 38 3.378 -0.540 -0.900 1.00 0.00 N ATOM 512 CA LEU A 38 4.192 0.230 -1.833 1.00 0.00 C ATOM 513 C LEU A 38 3.343 0.761 -2.987 1.00 0.00 C ATOM 514 O LEU A 38 3.763 1.660 -3.715 1.00 0.00 O ATOM 515 CB LEU A 38 5.334 -0.632 -2.377 1.00 0.00 C ATOM 516 CG LEU A 38 6.518 0.152 -2.948 1.00 0.00 C ATOM 517 CD1 LEU A 38 7.827 -0.341 -2.350 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.549 0.042 -4.465 1.00 0.00 C ATOM 0 H LEU A 38 3.590 -1.538 -0.879 1.00 0.00 H new ATOM 0 HA LEU A 38 4.612 1.080 -1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.696 -1.277 -1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.939 -1.283 -3.156 1.00 0.00 H new ATOM 0 HG LEU A 38 6.394 1.202 -2.681 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.656 0.229 -2.769 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.806 -0.209 -1.268 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.959 -1.398 -2.584 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.397 0.606 -4.853 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.647 -1.005 -4.752 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.625 0.447 -4.878 1.00 0.00 H new ATOM 530 N GLY A 39 2.148 0.198 -3.150 1.00 0.00 N ATOM 531 CA GLY A 39 1.263 0.626 -4.217 1.00 0.00 C ATOM 532 C GLY A 39 0.082 1.434 -3.711 1.00 0.00 C ATOM 533 O GLY A 39 -0.549 2.166 -4.472 1.00 0.00 O ATOM 0 H GLY A 39 1.778 -0.548 -2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.827 1.224 -4.933 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.896 -0.250 -4.752 1.00 0.00 H new ATOM 537 N CYS A 40 -0.213 1.298 -2.424 1.00 0.00 N ATOM 538 CA CYS A 40 -1.324 2.018 -1.814 1.00 0.00 C ATOM 539 C CYS A 40 -0.983 3.493 -1.607 1.00 0.00 C ATOM 540 O CYS A 40 -1.834 4.282 -1.192 1.00 0.00 O ATOM 541 CB CYS A 40 -1.701 1.369 -0.476 1.00 0.00 C ATOM 542 SG CYS A 40 -0.620 1.827 0.922 1.00 0.00 S ATOM 0 H CYS A 40 0.302 0.695 -1.782 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.175 1.962 -2.492 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.727 1.644 -0.230 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.681 0.286 -0.594 1.00 0.00 H new ATOM 547 N ALA A 41 0.265 3.862 -1.886 1.00 0.00 N ATOM 548 CA ALA A 41 0.706 5.234 -1.716 1.00 0.00 C ATOM 549 C ALA A 41 2.013 5.493 -2.458 1.00 0.00 C ATOM 550 O ALA A 41 2.569 4.595 -3.090 1.00 0.00 O ATOM 551 CB ALA A 41 0.861 5.542 -0.236 1.00 0.00 C ATOM 0 H ALA A 41 0.985 3.226 -2.230 1.00 0.00 H new ATOM 0 HA ALA A 41 -0.049 5.894 -2.143 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.192 6.573 -0.112 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -0.097 5.405 0.266 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.599 4.869 0.200 1.00 0.00 H new