USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 4 LYS NZ :NH3+ -174:sc= -0.575! (180deg=-0.73) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -53:sc= -0.258! USER MOD Single : A 17 ASN : amide:sc= -12.3! C(o=-12!,f=-24!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 173:sc= -3.09! (180deg=-3.36!) USER MOD Single : A 25 ASN : amide:sc= -1.3 K(o=-1.3,f=-1.9) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 108:sc= -0.0502 USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 4 -3.063 -3.373 -4.490 1.00 0.00 N ATOM 52 CA LYS A 4 -2.354 -2.671 -3.427 1.00 0.00 C ATOM 53 C LYS A 4 -1.603 -1.452 -3.957 1.00 0.00 C ATOM 54 O LYS A 4 -0.386 -1.355 -3.812 1.00 0.00 O ATOM 55 CB LYS A 4 -1.369 -3.619 -2.739 1.00 0.00 C ATOM 56 CG LYS A 4 -1.956 -4.343 -1.540 1.00 0.00 C ATOM 57 CD LYS A 4 -2.795 -5.534 -1.971 1.00 0.00 C ATOM 58 CE LYS A 4 -2.168 -6.849 -1.536 1.00 0.00 C ATOM 59 NZ LYS A 4 -1.897 -6.881 -0.072 1.00 0.00 N ATOM 0 HA LYS A 4 -3.098 -2.325 -2.709 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.021 -4.356 -3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.496 -3.051 -2.418 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.152 -4.680 -0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.570 -3.653 -0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.795 -5.449 -1.545 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.909 -5.526 -3.055 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.832 -7.672 -1.800 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.237 -7.004 -2.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.378 -7.750 0.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.326 -6.053 0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.797 -6.861 0.448 1.00 0.00 H new ATOM 73 N LEU A 5 -2.327 -0.521 -4.572 1.00 0.00 N ATOM 74 CA LEU A 5 -1.709 0.684 -5.107 1.00 0.00 C ATOM 75 C LEU A 5 -2.601 1.929 -4.956 1.00 0.00 C ATOM 76 O LEU A 5 -2.436 2.890 -5.709 1.00 0.00 O ATOM 77 CB LEU A 5 -1.348 0.498 -6.588 1.00 0.00 C ATOM 78 CG LEU A 5 -1.641 -0.884 -7.186 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.684 -0.776 -8.288 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.363 -1.508 -7.724 1.00 0.00 C ATOM 0 H LEU A 5 -3.336 -0.579 -4.711 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.805 0.848 -4.521 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.889 1.245 -7.169 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.285 0.707 -6.711 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.036 -1.526 -6.399 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.880 -1.765 -8.702 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.606 -0.365 -7.877 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.314 -0.120 -9.076 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.586 -2.488 -8.145 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.057 -0.867 -8.499 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.358 -1.617 -6.914 1.00 0.00 H new ATOM 92 N PRO A 6 -3.553 1.962 -3.992 1.00 0.00 N ATOM 93 CA PRO A 6 -4.423 3.128 -3.802 1.00 0.00 C ATOM 94 C PRO A 6 -3.748 4.232 -2.993 1.00 0.00 C ATOM 95 O PRO A 6 -2.653 4.045 -2.463 1.00 0.00 O ATOM 96 CB PRO A 6 -5.591 2.546 -3.017 1.00 0.00 C ATOM 97 CG PRO A 6 -4.958 1.502 -2.169 1.00 0.00 C ATOM 98 CD PRO A 6 -3.868 0.895 -3.013 1.00 0.00 C ATOM 0 HA PRO A 6 -4.700 3.596 -4.747 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.087 3.306 -2.413 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.346 2.121 -3.678 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.550 1.934 -1.255 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.686 0.748 -1.868 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.997 0.630 -2.414 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.204 -0.017 -3.507 1.00 0.00 H new ATOM 106 N ASP A 7 -4.415 5.378 -2.893 1.00 0.00 N ATOM 107 CA ASP A 7 -3.885 6.510 -2.136 1.00 0.00 C ATOM 108 C ASP A 7 -4.837 7.700 -2.194 1.00 0.00 C ATOM 109 O ASP A 7 -4.704 8.573 -3.052 1.00 0.00 O ATOM 110 CB ASP A 7 -2.505 6.913 -2.662 1.00 0.00 C ATOM 111 CG ASP A 7 -2.231 6.368 -4.050 1.00 0.00 C ATOM 112 OD1 ASP A 7 -2.838 6.872 -5.018 1.00 0.00 O ATOM 113 OD2 ASP A 7 -1.408 5.436 -4.169 1.00 0.00 O ATOM 0 H ASP A 7 -5.323 5.548 -3.326 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.786 6.199 -1.096 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.430 8.000 -2.681 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.739 6.553 -1.976 1.00 0.00 H new ATOM 168 N LEU A 11 -7.807 4.743 2.060 1.00 0.00 N ATOM 169 CA LEU A 11 -7.359 3.367 1.932 1.00 0.00 C ATOM 170 C LEU A 11 -7.675 2.555 3.181 1.00 0.00 C ATOM 171 O LEU A 11 -8.365 3.021 4.087 1.00 0.00 O ATOM 172 CB LEU A 11 -5.853 3.328 1.647 1.00 0.00 C ATOM 173 CG LEU A 11 -5.021 4.418 2.330 1.00 0.00 C ATOM 174 CD1 LEU A 11 -4.906 5.644 1.436 1.00 0.00 C ATOM 175 CD2 LEU A 11 -5.619 4.790 3.679 1.00 0.00 C ATOM 0 HA LEU A 11 -7.898 2.918 1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.468 2.356 1.955 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.703 3.403 0.570 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.019 4.024 2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.311 6.407 1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.423 5.367 0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.901 6.038 1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.011 5.566 4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.634 5.161 3.537 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.641 3.910 4.322 1.00 0.00 H new ATOM 187 N ILE A 12 -7.163 1.331 3.211 1.00 0.00 N ATOM 188 CA ILE A 12 -7.378 0.428 4.330 1.00 0.00 C ATOM 189 C ILE A 12 -6.076 -0.218 4.778 1.00 0.00 C ATOM 190 O ILE A 12 -5.431 -0.930 4.008 1.00 0.00 O ATOM 191 CB ILE A 12 -8.360 -0.711 3.982 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.507 -0.889 2.468 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.713 -0.471 4.623 1.00 0.00 C ATOM 194 CD1 ILE A 12 -8.244 -2.307 2.013 1.00 0.00 C ATOM 0 H ILE A 12 -6.590 0.940 2.463 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.796 1.044 5.126 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.943 -1.634 4.385 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.514 -0.598 2.169 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.817 -0.216 1.960 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.388 -1.286 4.364 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.599 -0.424 5.706 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -10.125 0.471 4.261 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.363 -2.370 0.931 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.228 -2.593 2.283 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.951 -2.981 2.496 1.00 0.00 H new ATOM 206 N ARG A 13 -5.710 -0.001 6.033 1.00 0.00 N ATOM 207 CA ARG A 13 -4.504 -0.604 6.575 1.00 0.00 C ATOM 208 C ARG A 13 -4.673 -2.119 6.623 1.00 0.00 C ATOM 209 O ARG A 13 -3.705 -2.862 6.785 1.00 0.00 O ATOM 210 CB ARG A 13 -4.220 -0.066 7.977 1.00 0.00 C ATOM 211 CG ARG A 13 -2.922 0.716 8.079 1.00 0.00 C ATOM 212 CD ARG A 13 -3.063 2.105 7.481 1.00 0.00 C ATOM 213 NE ARG A 13 -3.007 3.146 8.501 1.00 0.00 N ATOM 214 CZ ARG A 13 -3.599 4.330 8.379 1.00 0.00 C ATOM 215 NH1 ARG A 13 -4.287 4.622 7.284 1.00 0.00 N ATOM 216 NH2 ARG A 13 -3.504 5.224 9.354 1.00 0.00 N ATOM 0 H ARG A 13 -6.227 0.584 6.690 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.661 -0.351 5.932 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.046 0.576 8.285 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.187 -0.901 8.677 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.626 0.797 9.125 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.128 0.175 7.564 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.269 2.268 6.752 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.009 2.174 6.943 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.484 2.955 9.356 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.363 3.937 6.532 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.740 5.531 7.194 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.976 5.003 10.199 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.959 6.132 9.259 1.00 0.00 H new ATOM 230 N SER A 14 -5.924 -2.556 6.479 1.00 0.00 N ATOM 231 CA SER A 14 -6.276 -3.970 6.497 1.00 0.00 C ATOM 232 C SER A 14 -5.115 -4.851 6.069 1.00 0.00 C ATOM 233 O SER A 14 -4.354 -5.344 6.902 1.00 0.00 O ATOM 234 CB SER A 14 -7.477 -4.225 5.586 1.00 0.00 C ATOM 235 OG SER A 14 -8.645 -3.606 6.098 1.00 0.00 O ATOM 0 H SER A 14 -6.722 -1.935 6.346 1.00 0.00 H new ATOM 0 HA SER A 14 -6.530 -4.228 7.525 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.267 -3.843 4.587 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.643 -5.298 5.489 1.00 0.00 H new ATOM 0 HG SER A 14 -9.399 -3.782 5.497 1.00 0.00 H new ATOM 241 N ARG A 15 -4.990 -5.050 4.768 1.00 0.00 N ATOM 242 CA ARG A 15 -3.921 -5.883 4.229 1.00 0.00 C ATOM 243 C ARG A 15 -3.967 -5.902 2.714 1.00 0.00 C ATOM 244 O ARG A 15 -3.655 -6.908 2.078 1.00 0.00 O ATOM 245 CB ARG A 15 -4.040 -7.309 4.765 1.00 0.00 C ATOM 246 CG ARG A 15 -5.295 -8.020 4.289 1.00 0.00 C ATOM 247 CD ARG A 15 -5.302 -9.483 4.696 1.00 0.00 C ATOM 248 NE ARG A 15 -6.489 -10.177 4.207 1.00 0.00 N ATOM 249 CZ ARG A 15 -6.659 -11.494 4.288 1.00 0.00 C ATOM 250 NH1 ARG A 15 -5.714 -12.255 4.824 1.00 0.00 N ATOM 251 NH2 ARG A 15 -7.772 -12.051 3.832 1.00 0.00 N ATOM 0 H ARG A 15 -5.611 -4.649 4.065 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.968 -5.459 4.545 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.166 -7.881 4.456 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.035 -7.283 5.855 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.173 -7.523 4.702 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.367 -7.944 3.204 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.409 -9.972 4.307 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.259 -9.558 5.783 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.230 -9.621 3.779 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.855 -11.831 5.175 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.846 -13.265 4.885 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.501 -11.470 3.418 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.900 -13.061 3.895 1.00 0.00 H new ATOM 265 N SER A 16 -4.362 -4.779 2.150 1.00 0.00 N ATOM 266 CA SER A 16 -4.463 -4.647 0.699 1.00 0.00 C ATOM 267 C SER A 16 -4.688 -3.195 0.304 1.00 0.00 C ATOM 268 O SER A 16 -5.604 -2.886 -0.458 1.00 0.00 O ATOM 269 CB SER A 16 -5.611 -5.518 0.179 1.00 0.00 C ATOM 270 OG SER A 16 -5.707 -6.727 0.912 1.00 0.00 O ATOM 0 H SER A 16 -4.620 -3.940 2.669 1.00 0.00 H new ATOM 0 HA SER A 16 -3.526 -4.981 0.253 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.550 -4.969 0.252 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.453 -5.741 -0.876 1.00 0.00 H new ATOM 0 HG SER A 16 -4.834 -7.172 0.925 1.00 0.00 H new ATOM 276 N ASN A 17 -3.858 -2.301 0.834 1.00 0.00 N ATOM 277 CA ASN A 17 -3.991 -0.885 0.538 1.00 0.00 C ATOM 278 C ASN A 17 -2.766 -0.096 0.993 1.00 0.00 C ATOM 279 O ASN A 17 -2.149 -0.416 2.008 1.00 0.00 O ATOM 280 CB ASN A 17 -5.233 -0.343 1.235 1.00 0.00 C ATOM 281 CG ASN A 17 -6.272 0.177 0.263 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.411 1.385 0.074 1.00 0.00 O ATOM 283 ND2 ASN A 17 -7.011 -0.734 -0.358 1.00 0.00 N ATOM 0 H ASN A 17 -3.092 -2.534 1.466 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.080 -0.770 -0.542 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.675 -1.131 1.845 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.942 0.460 1.913 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.728 -0.443 -1.022 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.862 -1.726 -0.171 1.00 0.00 H new ATOM 290 N CYS A 18 -2.435 0.950 0.242 1.00 0.00 N ATOM 291 CA CYS A 18 -1.302 1.806 0.573 1.00 0.00 C ATOM 292 C CYS A 18 -1.793 3.218 0.879 1.00 0.00 C ATOM 293 O CYS A 18 -2.748 3.695 0.263 1.00 0.00 O ATOM 294 CB CYS A 18 -0.294 1.842 -0.580 1.00 0.00 C ATOM 295 SG CYS A 18 -0.564 0.580 -1.864 1.00 0.00 S ATOM 0 H CYS A 18 -2.937 1.225 -0.602 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.804 1.398 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.329 2.827 -1.045 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.709 1.717 -0.172 1.00 0.00 H new ATOM 300 N PRO A 19 -1.152 3.913 1.828 1.00 0.00 N ATOM 301 CA PRO A 19 -1.541 5.273 2.193 1.00 0.00 C ATOM 302 C PRO A 19 -1.196 6.262 1.082 1.00 0.00 C ATOM 303 O PRO A 19 -1.091 5.876 -0.081 1.00 0.00 O ATOM 304 CB PRO A 19 -0.732 5.548 3.465 1.00 0.00 C ATOM 305 CG PRO A 19 0.450 4.650 3.373 1.00 0.00 C ATOM 306 CD PRO A 19 0.003 3.434 2.605 1.00 0.00 C ATOM 0 HA PRO A 19 -2.614 5.382 2.348 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.429 6.594 3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.319 5.337 4.359 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.277 5.147 2.866 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.805 4.373 4.366 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.794 3.058 1.956 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.275 2.619 3.273 1.00 0.00 H new ATOM 314 N LYS A 20 -1.019 7.528 1.433 1.00 0.00 N ATOM 315 CA LYS A 20 -0.680 8.547 0.447 1.00 0.00 C ATOM 316 C LYS A 20 0.831 8.614 0.251 1.00 0.00 C ATOM 317 O LYS A 20 1.595 8.536 1.214 1.00 0.00 O ATOM 318 CB LYS A 20 -1.196 9.905 0.903 1.00 0.00 C ATOM 319 CG LYS A 20 -0.645 10.315 2.253 1.00 0.00 C ATOM 320 CD LYS A 20 -1.029 11.743 2.603 1.00 0.00 C ATOM 321 CE LYS A 20 -0.234 12.257 3.792 1.00 0.00 C ATOM 322 NZ LYS A 20 -1.043 13.168 4.648 1.00 0.00 N ATOM 0 H LYS A 20 -1.104 7.874 2.389 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.149 8.282 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.929 10.658 0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.285 9.878 0.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.020 9.638 3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.441 10.220 2.248 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.857 12.389 1.742 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.094 11.790 2.828 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.115 11.413 4.388 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.651 12.784 3.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.465 13.497 5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.355 13.986 4.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.875 12.658 5.008 1.00 0.00 H new ATOM 336 N GLY A 21 1.259 8.758 -0.997 1.00 0.00 N ATOM 337 CA GLY A 21 2.681 8.828 -1.284 1.00 0.00 C ATOM 338 C GLY A 21 3.450 7.746 -0.558 1.00 0.00 C ATOM 339 O GLY A 21 4.357 8.032 0.223 1.00 0.00 O ATOM 0 H GLY A 21 0.651 8.827 -1.813 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.841 8.731 -2.358 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.064 9.806 -0.992 1.00 0.00 H new ATOM 343 N LYS A 22 3.067 6.501 -0.805 1.00 0.00 N ATOM 344 CA LYS A 22 3.698 5.361 -0.163 1.00 0.00 C ATOM 345 C LYS A 22 4.516 4.542 -1.152 1.00 0.00 C ATOM 346 O LYS A 22 4.779 4.976 -2.273 1.00 0.00 O ATOM 347 CB LYS A 22 2.621 4.491 0.477 1.00 0.00 C ATOM 348 CG LYS A 22 1.326 4.474 -0.314 1.00 0.00 C ATOM 349 CD LYS A 22 1.534 4.026 -1.760 1.00 0.00 C ATOM 350 CE LYS A 22 2.289 2.708 -1.861 1.00 0.00 C ATOM 351 NZ LYS A 22 3.143 2.657 -3.078 1.00 0.00 N ATOM 0 H LYS A 22 2.316 6.256 -1.451 1.00 0.00 H new ATOM 0 HA LYS A 22 4.383 5.729 0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.995 3.472 0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.420 4.854 1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.615 3.806 0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.884 5.471 -0.305 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.565 3.924 -2.248 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.083 4.797 -2.300 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.909 2.575 -0.975 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.578 1.882 -1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.731 1.799 -3.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.540 2.640 -3.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.757 3.496 -3.107 1.00 0.00 H new ATOM 365 N VAL A 23 4.917 3.356 -0.716 1.00 0.00 N ATOM 366 CA VAL A 23 5.707 2.456 -1.524 1.00 0.00 C ATOM 367 C VAL A 23 5.640 1.039 -0.967 1.00 0.00 C ATOM 368 O VAL A 23 6.053 0.791 0.162 1.00 0.00 O ATOM 369 CB VAL A 23 7.170 2.905 -1.565 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.459 3.618 -2.869 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.497 3.799 -0.376 1.00 0.00 C ATOM 0 H VAL A 23 4.699 2.995 0.213 1.00 0.00 H new ATOM 0 HA VAL A 23 5.297 2.471 -2.534 1.00 0.00 H new ATOM 0 HB VAL A 23 7.806 2.022 -1.503 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.502 3.933 -2.888 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.269 2.942 -3.703 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.814 4.492 -2.956 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.542 4.105 -0.427 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.859 4.682 -0.398 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.325 3.250 0.550 1.00 0.00 H new ATOM 381 N TRP A 24 5.116 0.112 -1.750 1.00 0.00 N ATOM 382 CA TRP A 24 4.997 -1.261 -1.308 1.00 0.00 C ATOM 383 C TRP A 24 6.357 -1.915 -1.176 1.00 0.00 C ATOM 384 O TRP A 24 7.376 -1.384 -1.617 1.00 0.00 O ATOM 385 CB TRP A 24 4.113 -2.032 -2.280 1.00 0.00 C ATOM 386 CG TRP A 24 4.311 -3.522 -2.314 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.190 -4.223 -3.088 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.589 -4.493 -1.562 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.040 -5.571 -2.876 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.062 -5.763 -1.940 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.587 -4.409 -0.609 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.560 -6.937 -1.393 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.094 -5.575 -0.059 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.577 -6.823 -0.454 1.00 0.00 C ATOM 0 H TRP A 24 4.768 0.287 -2.693 1.00 0.00 H new ATOM 0 HA TRP A 24 4.536 -1.273 -0.320 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.071 -1.830 -2.031 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.283 -1.640 -3.283 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.901 -3.781 -3.769 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.571 -6.308 -3.340 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.199 -3.449 -0.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.934 -7.903 -1.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.319 -5.520 0.692 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.165 -7.716 -0.008 1.00 0.00 H new ATOM 405 N ASN A 25 6.349 -3.066 -0.545 1.00 0.00 N ATOM 406 CA ASN A 25 7.558 -3.832 -0.303 1.00 0.00 C ATOM 407 C ASN A 25 7.249 -5.319 -0.353 1.00 0.00 C ATOM 408 O ASN A 25 6.117 -5.708 -0.591 1.00 0.00 O ATOM 409 CB ASN A 25 8.150 -3.462 1.059 1.00 0.00 C ATOM 410 CG ASN A 25 9.626 -3.790 1.163 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.390 -3.577 0.221 1.00 0.00 O ATOM 412 ND2 ASN A 25 10.035 -4.313 2.313 1.00 0.00 N ATOM 0 H ASN A 25 5.502 -3.503 -0.182 1.00 0.00 H new ATOM 0 HA ASN A 25 8.287 -3.597 -1.078 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.005 -2.396 1.236 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.608 -3.992 1.842 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.017 -4.555 2.442 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.367 -4.472 3.067 1.00 0.00 H new ATOM 419 N GLY A 26 8.259 -6.139 -0.133 1.00 0.00 N ATOM 420 CA GLY A 26 8.075 -7.575 -0.170 1.00 0.00 C ATOM 421 C GLY A 26 6.675 -8.047 0.208 1.00 0.00 C ATOM 422 O GLY A 26 6.196 -9.033 -0.349 1.00 0.00 O ATOM 0 H GLY A 26 9.211 -5.836 0.072 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.305 -7.932 -1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.795 -8.038 0.506 1.00 0.00 H new ATOM 426 N PHE A 27 6.011 -7.368 1.154 1.00 0.00 N ATOM 427 CA PHE A 27 4.676 -7.779 1.565 1.00 0.00 C ATOM 428 C PHE A 27 3.942 -6.676 2.330 1.00 0.00 C ATOM 429 O PHE A 27 3.340 -6.944 3.368 1.00 0.00 O ATOM 430 CB PHE A 27 4.763 -9.036 2.433 1.00 0.00 C ATOM 431 CG PHE A 27 4.018 -10.220 1.878 1.00 0.00 C ATOM 432 CD1 PHE A 27 3.823 -10.367 0.511 1.00 0.00 C ATOM 433 CD2 PHE A 27 3.513 -11.191 2.729 1.00 0.00 C ATOM 434 CE1 PHE A 27 3.140 -11.457 0.008 1.00 0.00 C ATOM 435 CE2 PHE A 27 2.830 -12.283 2.229 1.00 0.00 C ATOM 436 CZ PHE A 27 2.643 -12.417 0.867 1.00 0.00 C ATOM 0 H PHE A 27 6.375 -6.547 1.637 1.00 0.00 H new ATOM 0 HA PHE A 27 4.106 -7.989 0.660 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.812 -9.306 2.558 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.373 -8.807 3.425 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.210 -9.620 -0.167 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.655 -11.093 3.795 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.995 -11.558 -1.057 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.442 -13.032 2.903 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.110 -13.270 0.475 1.00 0.00 H new ATOM 446 N ASP A 28 3.986 -5.442 1.828 1.00 0.00 N ATOM 447 CA ASP A 28 3.306 -4.333 2.512 1.00 0.00 C ATOM 448 C ASP A 28 3.285 -3.074 1.659 1.00 0.00 C ATOM 449 O ASP A 28 4.188 -2.847 0.869 1.00 0.00 O ATOM 450 CB ASP A 28 3.998 -4.020 3.829 1.00 0.00 C ATOM 451 CG ASP A 28 3.581 -4.950 4.952 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.361 -5.143 5.139 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.473 -5.487 5.641 1.00 0.00 O ATOM 0 H ASP A 28 4.473 -5.184 0.970 1.00 0.00 H new ATOM 0 HA ASP A 28 2.279 -4.650 2.694 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.077 -4.087 3.691 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.776 -2.992 4.115 1.00 0.00 H new ATOM 458 N CYS A 29 2.239 -2.266 1.816 1.00 0.00 N ATOM 459 CA CYS A 29 2.103 -1.035 1.041 1.00 0.00 C ATOM 460 C CYS A 29 2.226 0.189 1.939 1.00 0.00 C ATOM 461 O CYS A 29 1.265 0.572 2.602 1.00 0.00 O ATOM 462 CB CYS A 29 0.755 -1.008 0.334 1.00 0.00 C ATOM 463 SG CYS A 29 0.866 -0.803 -1.469 1.00 0.00 S ATOM 0 H CYS A 29 1.476 -2.440 2.470 1.00 0.00 H new ATOM 0 HA CYS A 29 2.904 -1.011 0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.224 -1.935 0.551 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.157 -0.194 0.745 1.00 0.00 H new ATOM 468 N LYS A 30 3.407 0.796 1.966 1.00 0.00 N ATOM 469 CA LYS A 30 3.634 1.966 2.802 1.00 0.00 C ATOM 470 C LYS A 30 4.898 2.727 2.407 1.00 0.00 C ATOM 471 O LYS A 30 5.894 2.128 2.012 1.00 0.00 O ATOM 472 CB LYS A 30 3.728 1.532 4.254 1.00 0.00 C ATOM 473 CG LYS A 30 2.633 2.127 5.114 1.00 0.00 C ATOM 474 CD LYS A 30 1.487 1.157 5.376 1.00 0.00 C ATOM 475 CE LYS A 30 1.982 -0.257 5.646 1.00 0.00 C ATOM 476 NZ LYS A 30 1.249 -0.898 6.772 1.00 0.00 N ATOM 0 H LYS A 30 4.217 0.499 1.422 1.00 0.00 H new ATOM 0 HA LYS A 30 2.793 2.644 2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.676 0.445 4.308 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.698 1.825 4.654 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.058 2.444 6.066 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.241 3.020 4.627 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.906 1.506 6.229 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.817 1.148 4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.864 -0.861 4.746 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.047 -0.231 5.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.616 -1.859 6.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.382 -0.337 7.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.236 -0.947 6.543 1.00 0.00 H new ATOM 490 N SER A 31 4.858 4.051 2.532 1.00 0.00 N ATOM 491 CA SER A 31 6.012 4.880 2.200 1.00 0.00 C ATOM 492 C SER A 31 7.295 4.254 2.740 1.00 0.00 C ATOM 493 O SER A 31 7.253 3.274 3.484 1.00 0.00 O ATOM 494 CB SER A 31 5.838 6.290 2.769 1.00 0.00 C ATOM 495 OG SER A 31 6.168 7.274 1.804 1.00 0.00 O ATOM 0 H SER A 31 4.043 4.570 2.859 1.00 0.00 H new ATOM 0 HA SER A 31 6.085 4.945 1.114 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.808 6.429 3.097 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.471 6.411 3.648 1.00 0.00 H new ATOM 0 HG SER A 31 5.350 7.714 1.493 1.00 0.00 H new ATOM 501 N PRO A 32 8.460 4.811 2.374 1.00 0.00 N ATOM 502 CA PRO A 32 9.754 4.295 2.824 1.00 0.00 C ATOM 503 C PRO A 32 9.936 4.428 4.325 1.00 0.00 C ATOM 504 O PRO A 32 10.841 3.831 4.907 1.00 0.00 O ATOM 505 CB PRO A 32 10.783 5.153 2.076 1.00 0.00 C ATOM 506 CG PRO A 32 10.019 5.842 0.994 1.00 0.00 C ATOM 507 CD PRO A 32 8.609 5.978 1.496 1.00 0.00 C ATOM 0 HA PRO A 32 9.854 3.229 2.617 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.253 5.874 2.745 1.00 0.00 H new ATOM 0 HB3 PRO A 32 11.581 4.536 1.661 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.450 6.819 0.775 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.049 5.266 0.069 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.461 6.912 2.037 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.886 5.965 0.680 1.00 0.00 H new ATOM 515 N PHE A 33 9.065 5.203 4.948 1.00 0.00 N ATOM 516 CA PHE A 33 9.122 5.402 6.384 1.00 0.00 C ATOM 517 C PHE A 33 8.846 4.091 7.108 1.00 0.00 C ATOM 518 O PHE A 33 9.145 3.947 8.294 1.00 0.00 O ATOM 519 CB PHE A 33 8.102 6.451 6.807 1.00 0.00 C ATOM 520 CG PHE A 33 7.850 7.500 5.762 1.00 0.00 C ATOM 521 CD1 PHE A 33 8.893 8.011 5.006 1.00 0.00 C ATOM 522 CD2 PHE A 33 6.568 7.975 5.536 1.00 0.00 C ATOM 523 CE1 PHE A 33 8.663 8.977 4.045 1.00 0.00 C ATOM 524 CE2 PHE A 33 6.332 8.941 4.577 1.00 0.00 C ATOM 525 CZ PHE A 33 7.380 9.442 3.830 1.00 0.00 C ATOM 0 H PHE A 33 8.310 5.705 4.481 1.00 0.00 H new ATOM 0 HA PHE A 33 10.121 5.749 6.649 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.161 5.955 7.046 1.00 0.00 H new ATOM 0 HB3 PHE A 33 8.449 6.935 7.720 1.00 0.00 H new ATOM 0 HD1 PHE A 33 9.898 7.650 5.170 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.744 7.586 6.116 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.485 9.368 3.463 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.328 9.304 4.412 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.197 10.196 3.079 1.00 0.00 H new ATOM 535 N ALA A 34 8.266 3.139 6.384 1.00 0.00 N ATOM 536 CA ALA A 34 7.938 1.839 6.950 1.00 0.00 C ATOM 537 C ALA A 34 8.615 0.712 6.179 1.00 0.00 C ATOM 538 O ALA A 34 8.004 -0.321 5.908 1.00 0.00 O ATOM 539 CB ALA A 34 6.432 1.640 6.960 1.00 0.00 C ATOM 0 H ALA A 34 8.014 3.246 5.402 1.00 0.00 H new ATOM 0 HA ALA A 34 8.309 1.813 7.975 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.197 0.664 7.385 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.966 2.420 7.562 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.051 1.692 5.940 1.00 0.00 H new ATOM 545 N PHE A 35 9.880 0.918 5.836 1.00 0.00 N ATOM 546 CA PHE A 35 10.646 -0.081 5.098 1.00 0.00 C ATOM 547 C PHE A 35 12.136 0.241 5.137 1.00 0.00 C ATOM 548 O PHE A 35 12.852 0.032 4.156 1.00 0.00 O ATOM 549 CB PHE A 35 10.168 -0.157 3.647 1.00 0.00 C ATOM 550 CG PHE A 35 8.786 -0.726 3.500 1.00 0.00 C ATOM 551 CD1 PHE A 35 8.495 -2.000 3.960 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.779 0.014 2.905 1.00 0.00 C ATOM 553 CE1 PHE A 35 7.224 -2.525 3.829 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.506 -0.506 2.770 1.00 0.00 C ATOM 555 CZ PHE A 35 6.228 -1.776 3.233 1.00 0.00 C ATOM 0 H PHE A 35 10.399 1.768 6.057 1.00 0.00 H new ATOM 0 HA PHE A 35 10.486 -1.048 5.575 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.189 0.843 3.213 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.866 -0.767 3.074 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.271 -2.589 4.426 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.991 1.009 2.542 1.00 0.00 H new ATOM 0 HE1 PHE A 35 7.009 -3.519 4.192 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.729 0.081 2.303 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.233 -2.184 3.130 1.00 0.00 H new