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+ -144:sc= 0 (180deg=-0.476) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -1.64! USER MOD Single : A 17 ASN : amide:sc= -6.13! C(o=-6.1!,f=-12!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 147:sc= -4.5! (180deg=-7.44!) USER MOD Single : A 25 ASN : amide:sc= -1.54 X(o=-1.5,f=-1.5) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 175:sc= 0.173 USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 4 -1.950 -3.114 -4.514 1.00 0.00 N ATOM 52 CA LYS A 4 -2.659 -1.861 -4.291 1.00 0.00 C ATOM 53 C LYS A 4 -1.751 -0.655 -4.490 1.00 0.00 C ATOM 54 O LYS A 4 -0.555 -0.703 -4.199 1.00 0.00 O ATOM 55 CB LYS A 4 -3.242 -1.817 -2.878 1.00 0.00 C ATOM 56 CG LYS A 4 -4.201 -2.959 -2.571 1.00 0.00 C ATOM 57 CD LYS A 4 -3.488 -4.216 -2.082 1.00 0.00 C ATOM 58 CE LYS A 4 -2.234 -3.899 -1.281 1.00 0.00 C ATOM 59 NZ LYS A 4 -1.728 -5.088 -0.542 1.00 0.00 N ATOM 0 HA LYS A 4 -3.464 -1.816 -5.025 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.425 -1.838 -2.157 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.764 -0.870 -2.740 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.915 -2.634 -1.814 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.774 -3.197 -3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.171 -4.801 -1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.222 -4.835 -2.938 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.458 -3.533 -1.953 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.448 -3.097 -0.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.340 -4.788 0.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.509 -5.757 -0.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.982 -5.551 -1.099 1.00 0.00 H new ATOM 73 N LEU A 5 -2.342 0.434 -4.965 1.00 0.00 N ATOM 74 CA LEU A 5 -1.615 1.674 -5.180 1.00 0.00 C ATOM 75 C LEU A 5 -2.549 2.879 -5.043 1.00 0.00 C ATOM 76 O LEU A 5 -2.529 3.778 -5.883 1.00 0.00 O ATOM 77 CB LEU A 5 -0.948 1.687 -6.565 1.00 0.00 C ATOM 78 CG LEU A 5 -1.091 0.404 -7.392 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.075 0.610 -8.534 1.00 0.00 C ATOM 80 CD2 LEU A 5 0.263 -0.031 -7.932 1.00 0.00 C ATOM 0 H LEU A 5 -3.331 0.481 -5.210 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.838 1.740 -4.418 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.365 2.514 -7.139 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.114 1.894 -6.433 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.477 -0.382 -6.743 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.163 -0.312 -9.109 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.051 0.880 -8.129 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.717 1.410 -9.183 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.145 -0.943 -8.517 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.672 0.756 -8.565 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.943 -0.218 -7.101 1.00 0.00 H new ATOM 92 N PRO A 6 -3.389 2.924 -3.980 1.00 0.00 N ATOM 93 CA PRO A 6 -4.316 4.016 -3.749 1.00 0.00 C ATOM 94 C PRO A 6 -3.778 5.009 -2.723 1.00 0.00 C ATOM 95 O PRO A 6 -2.641 4.884 -2.268 1.00 0.00 O ATOM 96 CB PRO A 6 -5.529 3.274 -3.194 1.00 0.00 C ATOM 97 CG PRO A 6 -4.961 2.092 -2.456 1.00 0.00 C ATOM 98 CD PRO A 6 -3.522 1.929 -2.902 1.00 0.00 C ATOM 0 HA PRO A 6 -4.516 4.613 -4.639 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.111 3.912 -2.529 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.197 2.955 -3.995 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.013 2.251 -1.379 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.535 1.191 -2.674 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.824 2.122 -2.088 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.323 0.919 -3.260 1.00 0.00 H new ATOM 106 N ASP A 7 -4.596 5.991 -2.354 1.00 0.00 N ATOM 107 CA ASP A 7 -4.183 6.989 -1.374 1.00 0.00 C ATOM 108 C ASP A 7 -5.282 8.014 -1.119 1.00 0.00 C ATOM 109 O ASP A 7 -5.747 8.173 0.010 1.00 0.00 O ATOM 110 CB ASP A 7 -2.907 7.693 -1.839 1.00 0.00 C ATOM 111 CG ASP A 7 -2.942 8.042 -3.314 1.00 0.00 C ATOM 112 OD1 ASP A 7 -3.808 8.848 -3.714 1.00 0.00 O ATOM 113 OD2 ASP A 7 -2.101 7.512 -4.070 1.00 0.00 O ATOM 0 H ASP A 7 -5.541 6.116 -2.716 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.986 6.469 -0.436 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.765 8.603 -1.257 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.049 7.051 -1.641 1.00 0.00 H new ATOM 168 N LEU A 11 -7.245 4.221 1.385 1.00 0.00 N ATOM 169 CA LEU A 11 -6.093 4.141 2.274 1.00 0.00 C ATOM 170 C LEU A 11 -6.395 3.271 3.492 1.00 0.00 C ATOM 171 O LEU A 11 -6.225 3.704 4.633 1.00 0.00 O ATOM 172 CB LEU A 11 -5.667 5.541 2.714 1.00 0.00 C ATOM 173 CG LEU A 11 -6.762 6.369 3.385 1.00 0.00 C ATOM 174 CD1 LEU A 11 -6.154 7.529 4.161 1.00 0.00 C ATOM 175 CD2 LEU A 11 -7.754 6.878 2.351 1.00 0.00 C ATOM 0 HA LEU A 11 -5.274 3.677 1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.828 5.449 3.404 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.304 6.085 1.842 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.296 5.729 4.087 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.948 8.108 4.632 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.483 7.142 4.928 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.594 8.169 3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.527 7.466 2.847 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.234 7.502 1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.213 6.032 1.840 1.00 0.00 H new ATOM 187 N ILE A 12 -6.834 2.039 3.244 1.00 0.00 N ATOM 188 CA ILE A 12 -7.146 1.109 4.325 1.00 0.00 C ATOM 189 C ILE A 12 -5.932 0.280 4.716 1.00 0.00 C ATOM 190 O ILE A 12 -5.497 -0.591 3.963 1.00 0.00 O ATOM 191 CB ILE A 12 -8.287 0.125 3.974 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.303 -0.219 2.484 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.629 0.680 4.406 1.00 0.00 C ATOM 194 CD1 ILE A 12 -8.457 -1.701 2.219 1.00 0.00 C ATOM 0 H ILE A 12 -6.981 1.663 2.307 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.465 1.743 5.152 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.099 -0.798 4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.121 0.317 2.002 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.378 0.132 2.026 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.416 -0.029 4.149 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.625 0.843 5.484 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.813 1.626 3.897 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.461 -1.880 1.144 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -7.626 -2.240 2.673 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.395 -2.052 2.649 1.00 0.00 H new ATOM 206 N ARG A 13 -5.411 0.526 5.908 1.00 0.00 N ATOM 207 CA ARG A 13 -4.275 -0.235 6.401 1.00 0.00 C ATOM 208 C ARG A 13 -4.661 -1.703 6.464 1.00 0.00 C ATOM 209 O ARG A 13 -3.817 -2.591 6.343 1.00 0.00 O ATOM 210 CB ARG A 13 -3.867 0.255 7.788 1.00 0.00 C ATOM 211 CG ARG A 13 -2.534 0.974 7.818 1.00 0.00 C ATOM 212 CD ARG A 13 -2.276 1.571 9.188 1.00 0.00 C ATOM 213 NE ARG A 13 -3.317 2.528 9.564 1.00 0.00 N ATOM 214 CZ ARG A 13 -3.933 2.547 10.746 1.00 0.00 C ATOM 215 NH1 ARG A 13 -3.605 1.684 11.702 1.00 0.00 N ATOM 216 NH2 ARG A 13 -4.884 3.441 10.977 1.00 0.00 N ATOM 0 H ARG A 13 -5.754 1.242 6.548 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.428 -0.101 5.728 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.639 0.925 8.167 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.824 -0.598 8.466 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.735 0.278 7.563 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.523 1.762 7.065 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.229 0.774 9.930 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.306 2.068 9.192 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.590 3.228 8.875 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.872 0.994 11.537 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.086 1.712 12.601 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.142 4.110 10.252 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.358 3.459 11.880 1.00 0.00 H new ATOM 230 N SER A 14 -5.963 -1.920 6.653 1.00 0.00 N ATOM 231 CA SER A 14 -6.557 -3.254 6.736 1.00 0.00 C ATOM 232 C SER A 14 -5.602 -4.337 6.274 1.00 0.00 C ATOM 233 O SER A 14 -4.878 -4.927 7.076 1.00 0.00 O ATOM 234 CB SER A 14 -7.831 -3.308 5.895 1.00 0.00 C ATOM 235 OG SER A 14 -8.985 -3.152 6.701 1.00 0.00 O ATOM 0 H SER A 14 -6.642 -1.166 6.754 1.00 0.00 H new ATOM 0 HA SER A 14 -6.789 -3.441 7.784 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.804 -2.523 5.139 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.880 -4.260 5.366 1.00 0.00 H new ATOM 0 HG SER A 14 -9.785 -3.189 6.137 1.00 0.00 H new ATOM 241 N ARG A 15 -5.608 -4.595 4.977 1.00 0.00 N ATOM 242 CA ARG A 15 -4.734 -5.615 4.412 1.00 0.00 C ATOM 243 C ARG A 15 -4.805 -5.621 2.899 1.00 0.00 C ATOM 244 O ARG A 15 -4.650 -6.660 2.258 1.00 0.00 O ATOM 245 CB ARG A 15 -5.099 -6.993 4.959 1.00 0.00 C ATOM 246 CG ARG A 15 -6.333 -7.599 4.309 1.00 0.00 C ATOM 247 CD ARG A 15 -7.607 -7.164 5.014 1.00 0.00 C ATOM 248 NE ARG A 15 -8.796 -7.452 4.219 1.00 0.00 N ATOM 249 CZ ARG A 15 -9.304 -8.671 4.069 1.00 0.00 C ATOM 250 NH1 ARG A 15 -8.727 -9.708 4.660 1.00 0.00 N ATOM 251 NH2 ARG A 15 -10.389 -8.854 3.329 1.00 0.00 N ATOM 0 H ARG A 15 -6.202 -4.118 4.299 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.711 -5.377 4.704 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.255 -7.667 4.815 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.265 -6.916 6.033 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.376 -7.301 3.261 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.259 -8.686 4.329 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.681 -7.673 5.975 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.560 -6.095 5.222 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.263 -6.675 3.752 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.893 -9.571 5.230 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -9.118 -10.643 4.544 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.836 -8.058 2.873 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.777 -9.791 3.215 1.00 0.00 H new ATOM 265 N SER A 16 -5.035 -4.452 2.341 1.00 0.00 N ATOM 266 CA SER A 16 -5.125 -4.309 0.893 1.00 0.00 C ATOM 267 C SER A 16 -5.169 -2.849 0.475 1.00 0.00 C ATOM 268 O SER A 16 -6.140 -2.406 -0.138 1.00 0.00 O ATOM 269 CB SER A 16 -6.366 -5.022 0.362 1.00 0.00 C ATOM 270 OG SER A 16 -6.917 -5.891 1.337 1.00 0.00 O ATOM 0 H SER A 16 -5.164 -3.585 2.862 1.00 0.00 H new ATOM 0 HA SER A 16 -4.230 -4.763 0.468 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.112 -4.285 0.065 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.107 -5.591 -0.531 1.00 0.00 H new ATOM 0 HG SER A 16 -7.711 -6.333 0.970 1.00 0.00 H new ATOM 276 N ASN A 17 -4.127 -2.098 0.801 1.00 0.00 N ATOM 277 CA ASN A 17 -4.091 -0.695 0.437 1.00 0.00 C ATOM 278 C ASN A 17 -2.771 -0.039 0.817 1.00 0.00 C ATOM 279 O ASN A 17 -1.949 -0.621 1.525 1.00 0.00 O ATOM 280 CB ASN A 17 -5.238 0.026 1.120 1.00 0.00 C ATOM 281 CG ASN A 17 -6.201 0.659 0.135 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.730 1.739 0.383 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.444 -0.017 -0.983 1.00 0.00 N ATOM 0 H ASN A 17 -3.308 -2.433 1.309 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.189 -0.625 -0.646 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.781 -0.678 1.750 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.837 0.798 1.777 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.092 0.358 -1.675 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.982 -0.911 -1.149 1.00 0.00 H new ATOM 290 N CYS A 18 -2.587 1.184 0.336 1.00 0.00 N ATOM 291 CA CYS A 18 -1.381 1.954 0.607 1.00 0.00 C ATOM 292 C CYS A 18 -1.742 3.413 0.871 1.00 0.00 C ATOM 293 O CYS A 18 -2.503 4.019 0.116 1.00 0.00 O ATOM 294 CB CYS A 18 -0.410 1.855 -0.575 1.00 0.00 C ATOM 295 SG CYS A 18 -0.847 0.573 -1.797 1.00 0.00 S ATOM 0 H CYS A 18 -3.267 1.668 -0.251 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.894 1.545 1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.368 2.821 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.590 1.651 -0.193 1.00 0.00 H new ATOM 300 N PRO A 19 -1.203 3.997 1.952 1.00 0.00 N ATOM 301 CA PRO A 19 -1.473 5.388 2.317 1.00 0.00 C ATOM 302 C PRO A 19 -1.141 6.353 1.186 1.00 0.00 C ATOM 303 O PRO A 19 -1.107 5.970 0.017 1.00 0.00 O ATOM 304 CB PRO A 19 -0.551 5.627 3.519 1.00 0.00 C ATOM 305 CG PRO A 19 -0.319 4.270 4.083 1.00 0.00 C ATOM 306 CD PRO A 19 -0.289 3.348 2.901 1.00 0.00 C ATOM 0 HA PRO A 19 -2.527 5.557 2.536 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.385 6.096 3.215 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.016 6.287 4.251 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.619 4.230 4.637 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.112 3.992 4.778 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.716 3.250 2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.625 2.345 3.163 1.00 0.00 H new ATOM 314 N LYS A 20 -0.895 7.606 1.543 1.00 0.00 N ATOM 315 CA LYS A 20 -0.561 8.631 0.563 1.00 0.00 C ATOM 316 C LYS A 20 0.928 8.596 0.235 1.00 0.00 C ATOM 317 O LYS A 20 1.762 8.395 1.119 1.00 0.00 O ATOM 318 CB LYS A 20 -0.936 10.007 1.105 1.00 0.00 C ATOM 319 CG LYS A 20 -0.255 10.324 2.423 1.00 0.00 C ATOM 320 CD LYS A 20 -0.549 11.747 2.876 1.00 0.00 C ATOM 321 CE LYS A 20 0.508 12.256 3.844 1.00 0.00 C ATOM 322 NZ LYS A 20 0.058 12.161 5.260 1.00 0.00 N ATOM 0 H LYS A 20 -0.921 7.938 2.507 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.124 8.434 -0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.669 10.767 0.371 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.017 10.058 1.238 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.592 9.622 3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.822 10.190 2.319 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.594 12.404 2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.528 11.782 3.354 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.425 11.681 3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.747 13.293 3.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.807 12.518 5.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.803 12.730 5.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.145 11.168 5.494 1.00 0.00 H new ATOM 336 N GLY A 21 1.258 8.788 -1.037 1.00 0.00 N ATOM 337 CA GLY A 21 2.650 8.768 -1.448 1.00 0.00 C ATOM 338 C GLY A 21 3.426 7.692 -0.724 1.00 0.00 C ATOM 339 O GLY A 21 4.368 7.978 0.015 1.00 0.00 O ATOM 0 H GLY A 21 0.590 8.957 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.711 8.601 -2.523 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.103 9.740 -1.251 1.00 0.00 H new ATOM 343 N LYS A 22 3.006 6.452 -0.923 1.00 0.00 N ATOM 344 CA LYS A 22 3.635 5.313 -0.278 1.00 0.00 C ATOM 345 C LYS A 22 4.485 4.515 -1.259 1.00 0.00 C ATOM 346 O LYS A 22 4.773 4.967 -2.367 1.00 0.00 O ATOM 347 CB LYS A 22 2.554 4.421 0.323 1.00 0.00 C ATOM 348 CG LYS A 22 1.239 4.518 -0.417 1.00 0.00 C ATOM 349 CD LYS A 22 1.392 4.104 -1.877 1.00 0.00 C ATOM 350 CE LYS A 22 1.834 2.658 -2.007 1.00 0.00 C ATOM 351 NZ LYS A 22 2.994 2.503 -2.920 1.00 0.00 N ATOM 0 H LYS A 22 2.225 6.209 -1.532 1.00 0.00 H new ATOM 0 HA LYS A 22 4.296 5.680 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.896 3.386 0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.400 4.696 1.366 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.499 3.882 0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.864 5.540 -0.364 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.444 4.243 -2.396 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.120 4.752 -2.365 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.095 2.270 -1.022 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.002 2.058 -2.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.593 1.720 -2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.654 2.297 -3.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.548 3.383 -2.930 1.00 0.00 H new ATOM 365 N VAL A 23 4.884 3.326 -0.829 1.00 0.00 N ATOM 366 CA VAL A 23 5.697 2.438 -1.624 1.00 0.00 C ATOM 367 C VAL A 23 5.634 1.018 -1.076 1.00 0.00 C ATOM 368 O VAL A 23 6.049 0.763 0.053 1.00 0.00 O ATOM 369 CB VAL A 23 7.153 2.894 -1.631 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.448 3.636 -2.916 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.460 3.763 -0.423 1.00 0.00 C ATOM 0 H VAL A 23 4.646 2.954 0.091 1.00 0.00 H new ATOM 0 HA VAL A 23 5.305 2.458 -2.641 1.00 0.00 H new ATOM 0 HB VAL A 23 7.795 2.015 -1.574 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.489 3.960 -2.918 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.272 2.976 -3.766 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.796 4.507 -2.991 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.504 4.073 -0.454 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.819 4.644 -0.436 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.277 3.195 0.489 1.00 0.00 H new ATOM 381 N TRP A 24 5.117 0.091 -1.859 1.00 0.00 N ATOM 382 CA TRP A 24 5.017 -1.277 -1.403 1.00 0.00 C ATOM 383 C TRP A 24 6.388 -1.902 -1.249 1.00 0.00 C ATOM 384 O TRP A 24 7.395 -1.374 -1.723 1.00 0.00 O ATOM 385 CB TRP A 24 4.163 -2.087 -2.367 1.00 0.00 C ATOM 386 CG TRP A 24 4.374 -3.575 -2.329 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.245 -4.303 -3.085 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.683 -4.517 -1.509 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.119 -5.640 -2.803 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.165 -5.797 -1.837 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.703 -4.402 -0.535 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.693 -6.950 -1.223 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.238 -5.546 0.082 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.730 -6.805 -0.266 1.00 0.00 C ATOM 0 H TRP A 24 4.765 0.259 -2.801 1.00 0.00 H new ATOM 0 HA TRP A 24 4.539 -1.279 -0.423 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.114 -1.881 -2.155 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.359 -1.736 -3.380 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.936 -3.886 -3.803 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.650 -6.392 -3.242 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.310 -3.433 -0.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.073 -7.924 -1.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.480 -5.465 0.847 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.341 -7.681 0.231 1.00 0.00 H new ATOM 405 N ASN A 25 6.405 -3.022 -0.563 1.00 0.00 N ATOM 406 CA ASN A 25 7.632 -3.754 -0.296 1.00 0.00 C ATOM 407 C ASN A 25 7.354 -5.247 -0.296 1.00 0.00 C ATOM 408 O ASN A 25 6.232 -5.667 -0.528 1.00 0.00 O ATOM 409 CB ASN A 25 8.219 -3.330 1.049 1.00 0.00 C ATOM 410 CG ASN A 25 9.715 -3.565 1.128 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.476 -3.083 0.289 1.00 0.00 O ATOM 412 ND2 ASN A 25 10.144 -4.311 2.139 1.00 0.00 N ATOM 0 H ASN A 25 5.569 -3.456 -0.172 1.00 0.00 H new ATOM 0 HA ASN A 25 8.355 -3.527 -1.080 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.011 -2.273 1.216 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.725 -3.882 1.848 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.140 -4.505 2.243 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.478 -4.690 2.812 1.00 0.00 H new ATOM 419 N GLY A 26 8.374 -6.040 -0.039 1.00 0.00 N ATOM 420 CA GLY A 26 8.204 -7.481 -0.026 1.00 0.00 C ATOM 421 C GLY A 26 6.822 -7.943 0.420 1.00 0.00 C ATOM 422 O GLY A 26 6.334 -8.967 -0.058 1.00 0.00 O ATOM 0 H GLY A 26 9.320 -5.717 0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.399 -7.868 -1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.952 -7.918 0.636 1.00 0.00 H new ATOM 426 N PHE A 27 6.181 -7.210 1.337 1.00 0.00 N ATOM 427 CA PHE A 27 4.860 -7.601 1.813 1.00 0.00 C ATOM 428 C PHE A 27 4.146 -6.456 2.530 1.00 0.00 C ATOM 429 O PHE A 27 3.597 -6.656 3.612 1.00 0.00 O ATOM 430 CB PHE A 27 4.979 -8.802 2.751 1.00 0.00 C ATOM 431 CG PHE A 27 4.802 -10.123 2.060 1.00 0.00 C ATOM 432 CD1 PHE A 27 3.549 -10.538 1.639 1.00 0.00 C ATOM 433 CD2 PHE A 27 5.890 -10.949 1.829 1.00 0.00 C ATOM 434 CE1 PHE A 27 3.384 -11.752 1.000 1.00 0.00 C ATOM 435 CE2 PHE A 27 5.733 -12.164 1.189 1.00 0.00 C ATOM 436 CZ PHE A 27 4.478 -12.566 0.775 1.00 0.00 C ATOM 0 H PHE A 27 6.552 -6.357 1.756 1.00 0.00 H new ATOM 0 HA PHE A 27 4.264 -7.868 0.941 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.957 -8.781 3.232 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.233 -8.711 3.541 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.691 -9.905 1.812 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.873 -10.640 2.153 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.402 -12.064 0.677 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.590 -12.798 1.013 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.352 -13.515 0.276 1.00 0.00 H new ATOM 446 N ASP A 28 4.150 -5.259 1.945 1.00 0.00 N ATOM 447 CA ASP A 28 3.486 -4.119 2.590 1.00 0.00 C ATOM 448 C ASP A 28 3.416 -2.912 1.676 1.00 0.00 C ATOM 449 O ASP A 28 4.413 -2.523 1.083 1.00 0.00 O ATOM 450 CB ASP A 28 4.223 -3.727 3.857 1.00 0.00 C ATOM 451 CG ASP A 28 3.807 -4.554 5.057 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.604 -4.875 5.168 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.683 -4.882 5.885 1.00 0.00 O ATOM 0 H ASP A 28 4.592 -5.052 1.049 1.00 0.00 H new ATOM 0 HA ASP A 28 2.470 -4.436 2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.295 -3.840 3.698 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.041 -2.673 4.067 1.00 0.00 H new ATOM 458 N CYS A 29 2.228 -2.326 1.566 1.00 0.00 N ATOM 459 CA CYS A 29 2.018 -1.162 0.710 1.00 0.00 C ATOM 460 C CYS A 29 1.963 0.126 1.528 1.00 0.00 C ATOM 461 O CYS A 29 0.894 0.530 1.982 1.00 0.00 O ATOM 462 CB CYS A 29 0.716 -1.323 -0.059 1.00 0.00 C ATOM 463 SG CYS A 29 0.751 -0.675 -1.757 1.00 0.00 S ATOM 0 H CYS A 29 1.393 -2.639 2.061 1.00 0.00 H new ATOM 0 HA CYS A 29 2.858 -1.095 0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.459 -2.382 -0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.079 -0.820 0.491 1.00 0.00 H new ATOM 468 N LYS A 30 3.109 0.780 1.694 1.00 0.00 N ATOM 469 CA LYS A 30 3.164 2.041 2.446 1.00 0.00 C ATOM 470 C LYS A 30 4.457 2.789 2.198 1.00 0.00 C ATOM 471 O LYS A 30 5.391 2.267 1.601 1.00 0.00 O ATOM 472 CB LYS A 30 2.992 1.847 3.955 1.00 0.00 C ATOM 473 CG LYS A 30 2.561 0.463 4.379 1.00 0.00 C ATOM 474 CD LYS A 30 1.058 0.395 4.602 1.00 0.00 C ATOM 475 CE LYS A 30 0.517 -0.995 4.314 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.436 -1.449 5.365 1.00 0.00 N ATOM 0 H LYS A 30 4.006 0.466 1.324 1.00 0.00 H new ATOM 0 HA LYS A 30 2.323 2.627 2.076 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.936 2.083 4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.257 2.566 4.316 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.850 -0.260 3.616 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.080 0.183 5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.829 0.670 5.631 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.560 1.121 3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.017 -0.996 3.345 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.345 -1.700 4.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.782 -2.401 5.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.048 -1.472 6.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.240 -0.791 5.413 1.00 0.00 H new ATOM 490 N SER A 31 4.501 4.019 2.667 1.00 0.00 N ATOM 491 CA SER A 31 5.682 4.857 2.502 1.00 0.00 C ATOM 492 C SER A 31 6.947 4.103 2.889 1.00 0.00 C ATOM 493 O SER A 31 6.890 3.057 3.535 1.00 0.00 O ATOM 494 CB SER A 31 5.557 6.132 3.337 1.00 0.00 C ATOM 495 OG SER A 31 4.237 6.296 3.825 1.00 0.00 O ATOM 0 H SER A 31 3.733 4.466 3.168 1.00 0.00 H new ATOM 0 HA SER A 31 5.753 5.130 1.449 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.255 6.092 4.173 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.834 6.995 2.732 1.00 0.00 H new ATOM 0 HG SER A 31 4.202 7.077 4.416 1.00 0.00 H new ATOM 501 N PRO A 32 8.114 4.634 2.495 1.00 0.00 N ATOM 502 CA PRO A 32 9.404 4.016 2.799 1.00 0.00 C ATOM 503 C PRO A 32 9.729 4.092 4.279 1.00 0.00 C ATOM 504 O PRO A 32 10.512 3.296 4.798 1.00 0.00 O ATOM 505 CB PRO A 32 10.400 4.840 1.983 1.00 0.00 C ATOM 506 CG PRO A 32 9.740 6.164 1.808 1.00 0.00 C ATOM 507 CD PRO A 32 8.264 5.882 1.725 1.00 0.00 C ATOM 0 HA PRO A 32 9.421 2.954 2.554 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.353 4.938 2.503 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.608 4.371 1.021 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.965 6.826 2.644 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.094 6.660 0.905 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.675 6.693 2.154 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.935 5.760 0.693 1.00 0.00 H new ATOM 515 N PHE A 33 9.108 5.044 4.956 1.00 0.00 N ATOM 516 CA PHE A 33 9.317 5.211 6.383 1.00 0.00 C ATOM 517 C PHE A 33 9.161 3.873 7.091 1.00 0.00 C ATOM 518 O PHE A 33 9.728 3.653 8.162 1.00 0.00 O ATOM 519 CB PHE A 33 8.318 6.213 6.960 1.00 0.00 C ATOM 520 CG PHE A 33 7.899 7.289 5.999 1.00 0.00 C ATOM 521 CD1 PHE A 33 8.820 7.878 5.147 1.00 0.00 C ATOM 522 CD2 PHE A 33 6.580 7.711 5.949 1.00 0.00 C ATOM 523 CE1 PHE A 33 8.432 8.868 4.264 1.00 0.00 C ATOM 524 CE2 PHE A 33 6.187 8.699 5.067 1.00 0.00 C ATOM 525 CZ PHE A 33 7.113 9.279 4.223 1.00 0.00 C ATOM 0 H PHE A 33 8.457 5.711 4.541 1.00 0.00 H new ATOM 0 HA PHE A 33 10.327 5.591 6.540 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.431 5.674 7.293 1.00 0.00 H new ATOM 0 HB3 PHE A 33 8.757 6.680 7.842 1.00 0.00 H new ATOM 0 HD1 PHE A 33 9.852 7.560 5.173 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.851 7.262 6.607 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.159 9.320 3.606 1.00 0.00 H new ATOM 0 HE2 PHE A 33 5.155 9.018 5.038 1.00 0.00 H new ATOM 0 HZ PHE A 33 6.808 10.052 3.533 1.00 0.00 H new ATOM 535 N ALA A 34 8.380 2.982 6.483 1.00 0.00 N ATOM 536 CA ALA A 34 8.139 1.662 7.056 1.00 0.00 C ATOM 537 C ALA A 34 8.849 0.572 6.262 1.00 0.00 C ATOM 538 O ALA A 34 8.276 -0.483 5.987 1.00 0.00 O ATOM 539 CB ALA A 34 6.645 1.383 7.120 1.00 0.00 C ATOM 0 H ALA A 34 7.905 3.151 5.596 1.00 0.00 H new ATOM 0 HA ALA A 34 8.546 1.655 8.067 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.477 0.395 7.549 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.161 2.136 7.742 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.225 1.418 6.115 1.00 0.00 H new ATOM 545 N PHE A 35 10.102 0.830 5.906 1.00 0.00 N ATOM 546 CA PHE A 35 10.901 -0.130 5.150 1.00 0.00 C ATOM 547 C PHE A 35 12.381 0.231 5.217 1.00 0.00 C ATOM 548 O PHE A 35 13.142 -0.043 4.288 1.00 0.00 O ATOM 549 CB PHE A 35 10.441 -0.184 3.690 1.00 0.00 C ATOM 550 CG PHE A 35 9.009 -0.605 3.529 1.00 0.00 C ATOM 551 CD1 PHE A 35 8.646 -1.932 3.676 1.00 0.00 C ATOM 552 CD2 PHE A 35 8.026 0.326 3.231 1.00 0.00 C ATOM 553 CE1 PHE A 35 7.331 -2.326 3.531 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.707 -0.061 3.085 1.00 0.00 C ATOM 555 CZ PHE A 35 6.360 -1.390 3.234 1.00 0.00 C ATOM 0 H PHE A 35 10.589 1.698 6.129 1.00 0.00 H new ATOM 0 HA PHE A 35 10.760 -1.114 5.598 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.576 0.799 3.238 1.00 0.00 H new ATOM 0 HB3 PHE A 35 11.079 -0.877 3.142 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.401 -2.669 3.907 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.294 1.365 3.112 1.00 0.00 H new ATOM 0 HE1 PHE A 35 7.062 -3.365 3.650 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.950 0.674 2.855 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.331 -1.696 3.118 1.00 0.00 H new