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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -1.4! USER MOD Single : A 17 ASN : amide:sc= -8.69! C(o=-8.7!,f=-20!) USER MOD Single : A 20 LYS NZ :NH3+ 150:sc= -0.253 (180deg=-1.61!) USER MOD Single : A 22 LYS NZ :NH3+ 163:sc= -0.909 (180deg=-1.1!) USER MOD Single : A 25 ASN : amide:sc= -7.12! C(o=-7.1!,f=-7.4!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -139:sc= -1.19! USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 4 -2.543 -3.490 -4.892 1.00 0.00 N ATOM 52 CA LYS A 4 -3.275 -2.260 -4.616 1.00 0.00 C ATOM 53 C LYS A 4 -2.536 -1.038 -5.153 1.00 0.00 C ATOM 54 O LYS A 4 -1.349 -1.107 -5.471 1.00 0.00 O ATOM 55 CB LYS A 4 -3.491 -2.111 -3.110 1.00 0.00 C ATOM 56 CG LYS A 4 -4.636 -2.953 -2.576 1.00 0.00 C ATOM 57 CD LYS A 4 -4.331 -4.439 -2.676 1.00 0.00 C ATOM 58 CE LYS A 4 -3.265 -4.860 -1.675 1.00 0.00 C ATOM 59 NZ LYS A 4 -2.235 -5.740 -2.293 1.00 0.00 N ATOM 0 HA LYS A 4 -4.238 -2.322 -5.122 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.574 -2.388 -2.590 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.683 -1.063 -2.881 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.828 -2.689 -1.536 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.545 -2.729 -3.135 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.242 -5.011 -2.500 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.996 -4.675 -3.686 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.784 -3.973 -1.263 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.736 -5.383 -0.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.528 -6.003 -1.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.689 -6.599 -2.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.767 -5.233 -3.071 1.00 0.00 H new ATOM 73 N LEU A 5 -3.247 0.083 -5.234 1.00 0.00 N ATOM 74 CA LEU A 5 -2.665 1.331 -5.711 1.00 0.00 C ATOM 75 C LEU A 5 -3.542 2.531 -5.342 1.00 0.00 C ATOM 76 O LEU A 5 -3.845 3.366 -6.194 1.00 0.00 O ATOM 77 CB LEU A 5 -2.470 1.275 -7.229 1.00 0.00 C ATOM 78 CG LEU A 5 -3.412 0.323 -7.969 1.00 0.00 C ATOM 79 CD1 LEU A 5 -4.858 0.764 -7.799 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.046 0.249 -9.444 1.00 0.00 C ATOM 0 H LEU A 5 -4.231 0.151 -4.974 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.697 1.456 -5.226 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.601 2.279 -7.634 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.442 0.979 -7.437 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.303 -0.672 -7.538 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.513 0.075 -8.332 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.116 0.764 -6.740 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.982 1.769 -8.203 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.727 -0.433 -9.954 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.125 1.241 -9.889 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.024 -0.114 -9.547 1.00 0.00 H new ATOM 92 N PRO A 6 -3.963 2.640 -4.063 1.00 0.00 N ATOM 93 CA PRO A 6 -4.794 3.726 -3.576 1.00 0.00 C ATOM 94 C PRO A 6 -3.980 4.761 -2.804 1.00 0.00 C ATOM 95 O PRO A 6 -2.751 4.702 -2.783 1.00 0.00 O ATOM 96 CB PRO A 6 -5.733 2.980 -2.629 1.00 0.00 C ATOM 97 CG PRO A 6 -4.923 1.825 -2.104 1.00 0.00 C ATOM 98 CD PRO A 6 -3.676 1.725 -2.960 1.00 0.00 C ATOM 0 HA PRO A 6 -5.288 4.287 -4.370 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.070 3.626 -1.818 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.624 2.632 -3.151 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.660 1.984 -1.058 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.497 0.900 -2.151 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.783 2.023 -2.410 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.508 0.707 -3.312 1.00 0.00 H new ATOM 106 N ASP A 7 -4.668 5.698 -2.158 1.00 0.00 N ATOM 107 CA ASP A 7 -3.992 6.726 -1.376 1.00 0.00 C ATOM 108 C ASP A 7 -4.990 7.696 -0.750 1.00 0.00 C ATOM 109 O ASP A 7 -4.814 8.132 0.387 1.00 0.00 O ATOM 110 CB ASP A 7 -2.989 7.486 -2.244 1.00 0.00 C ATOM 111 CG ASP A 7 -3.357 7.459 -3.714 1.00 0.00 C ATOM 112 OD1 ASP A 7 -4.348 8.120 -4.090 1.00 0.00 O ATOM 113 OD2 ASP A 7 -2.652 6.779 -4.490 1.00 0.00 O ATOM 0 H ASP A 7 -5.686 5.766 -2.161 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.455 6.228 -0.568 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.931 8.521 -1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.998 7.052 -2.113 1.00 0.00 H new ATOM 168 N LEU A 11 -7.510 3.592 1.492 1.00 0.00 N ATOM 169 CA LEU A 11 -6.233 3.507 2.188 1.00 0.00 C ATOM 170 C LEU A 11 -6.332 2.673 3.462 1.00 0.00 C ATOM 171 O LEU A 11 -5.871 3.096 4.523 1.00 0.00 O ATOM 172 CB LEU A 11 -5.723 4.908 2.524 1.00 0.00 C ATOM 173 CG LEU A 11 -6.773 5.862 3.096 1.00 0.00 C ATOM 174 CD1 LEU A 11 -6.193 6.662 4.251 1.00 0.00 C ATOM 175 CD2 LEU A 11 -7.294 6.792 2.010 1.00 0.00 C ATOM 0 HA LEU A 11 -5.529 3.011 1.520 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.907 4.818 3.241 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.305 5.352 1.620 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.608 5.271 3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.954 7.335 4.646 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.868 5.981 5.038 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.341 7.244 3.899 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.040 7.464 2.434 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.468 7.376 1.604 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.747 6.203 1.213 1.00 0.00 H new ATOM 187 N ILE A 12 -6.919 1.484 3.358 1.00 0.00 N ATOM 188 CA ILE A 12 -7.047 0.609 4.518 1.00 0.00 C ATOM 189 C ILE A 12 -5.686 0.076 4.944 1.00 0.00 C ATOM 190 O ILE A 12 -5.219 -0.939 4.429 1.00 0.00 O ATOM 191 CB ILE A 12 -7.980 -0.604 4.284 1.00 0.00 C ATOM 192 CG1 ILE A 12 -7.940 -1.097 2.836 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.402 -0.273 4.689 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.481 -2.533 2.707 1.00 0.00 C ATOM 0 H ILE A 12 -7.309 1.108 2.494 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.489 1.232 5.296 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.611 -1.414 4.913 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.933 -0.999 2.398 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.273 -0.456 2.259 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.041 -1.139 4.516 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.427 -0.009 5.746 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.763 0.568 4.096 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.475 -2.820 1.655 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.475 -2.632 3.116 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.161 -3.183 3.257 1.00 0.00 H new ATOM 206 N ARG A 13 -5.059 0.755 5.902 1.00 0.00 N ATOM 207 CA ARG A 13 -3.758 0.325 6.403 1.00 0.00 C ATOM 208 C ARG A 13 -3.788 -1.167 6.696 1.00 0.00 C ATOM 209 O ARG A 13 -2.753 -1.834 6.690 1.00 0.00 O ATOM 210 CB ARG A 13 -3.388 1.102 7.668 1.00 0.00 C ATOM 211 CG ARG A 13 -2.324 2.164 7.442 1.00 0.00 C ATOM 212 CD ARG A 13 -1.770 2.683 8.759 1.00 0.00 C ATOM 213 NE ARG A 13 -0.535 2.004 9.138 1.00 0.00 N ATOM 214 CZ ARG A 13 0.212 2.356 10.180 1.00 0.00 C ATOM 215 NH1 ARG A 13 -0.143 3.384 10.940 1.00 0.00 N ATOM 216 NH2 ARG A 13 1.318 1.680 10.458 1.00 0.00 N ATOM 0 H ARG A 13 -5.428 1.598 6.343 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.004 0.526 5.642 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.284 1.577 8.067 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.035 0.401 8.424 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.514 1.748 6.843 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.748 2.991 6.873 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.585 3.754 8.677 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.514 2.547 9.544 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.227 1.214 8.571 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.992 3.907 10.726 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.433 3.651 11.739 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.594 0.892 9.873 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.893 1.948 11.257 1.00 0.00 H new ATOM 230 N SER A 14 -4.997 -1.672 6.946 1.00 0.00 N ATOM 231 CA SER A 14 -5.225 -3.083 7.240 1.00 0.00 C ATOM 232 C SER A 14 -4.098 -3.961 6.724 1.00 0.00 C ATOM 233 O SER A 14 -3.156 -4.277 7.451 1.00 0.00 O ATOM 234 CB SER A 14 -6.545 -3.533 6.617 1.00 0.00 C ATOM 235 OG SER A 14 -7.598 -3.497 7.565 1.00 0.00 O ATOM 0 H SER A 14 -5.848 -1.109 6.950 1.00 0.00 H new ATOM 0 HA SER A 14 -5.264 -3.191 8.324 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.790 -2.889 5.773 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.439 -4.545 6.225 1.00 0.00 H new ATOM 0 HG SER A 14 -8.431 -3.788 7.139 1.00 0.00 H new ATOM 241 N ARG A 15 -4.204 -4.350 5.464 1.00 0.00 N ATOM 242 CA ARG A 15 -3.194 -5.195 4.841 1.00 0.00 C ATOM 243 C ARG A 15 -3.468 -5.349 3.358 1.00 0.00 C ATOM 244 O ARG A 15 -3.236 -6.406 2.770 1.00 0.00 O ATOM 245 CB ARG A 15 -3.148 -6.568 5.516 1.00 0.00 C ATOM 246 CG ARG A 15 -4.449 -7.348 5.406 1.00 0.00 C ATOM 247 CD ARG A 15 -4.287 -8.771 5.917 1.00 0.00 C ATOM 248 NE ARG A 15 -3.882 -9.692 4.860 1.00 0.00 N ATOM 249 CZ ARG A 15 -3.664 -10.987 5.057 1.00 0.00 C ATOM 250 NH1 ARG A 15 -3.803 -11.506 6.270 1.00 0.00 N ATOM 251 NH2 ARG A 15 -3.305 -11.764 4.044 1.00 0.00 N ATOM 0 H ARG A 15 -4.978 -4.095 4.851 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.224 -4.714 4.967 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.344 -7.155 5.071 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.901 -6.437 6.570 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.228 -6.842 5.976 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.776 -7.368 4.367 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.544 -8.787 6.715 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.228 -9.109 6.351 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.760 -9.321 3.918 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.077 -10.910 7.051 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.636 -12.501 6.421 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.196 -11.367 3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.138 -12.758 4.198 1.00 0.00 H new ATOM 265 N SER A 16 -3.965 -4.279 2.765 1.00 0.00 N ATOM 266 CA SER A 16 -4.282 -4.271 1.340 1.00 0.00 C ATOM 267 C SER A 16 -4.618 -2.866 0.864 1.00 0.00 C ATOM 268 O SER A 16 -5.695 -2.631 0.317 1.00 0.00 O ATOM 269 CB SER A 16 -5.458 -5.203 1.051 1.00 0.00 C ATOM 270 OG SER A 16 -5.714 -6.059 2.152 1.00 0.00 O ATOM 0 H SER A 16 -4.160 -3.400 3.245 1.00 0.00 H new ATOM 0 HA SER A 16 -3.402 -4.622 0.801 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.348 -4.613 0.831 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.244 -5.800 0.165 1.00 0.00 H new ATOM 0 HG SER A 16 -6.472 -6.644 1.942 1.00 0.00 H new ATOM 276 N ASN A 17 -3.699 -1.934 1.078 1.00 0.00 N ATOM 277 CA ASN A 17 -3.918 -0.561 0.665 1.00 0.00 C ATOM 278 C ASN A 17 -2.702 0.314 0.933 1.00 0.00 C ATOM 279 O ASN A 17 -2.144 0.312 2.030 1.00 0.00 O ATOM 280 CB ASN A 17 -5.123 0.007 1.393 1.00 0.00 C ATOM 281 CG ASN A 17 -6.218 0.449 0.441 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.457 1.642 0.260 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.894 -0.518 -0.169 1.00 0.00 N ATOM 0 H ASN A 17 -2.802 -2.105 1.532 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.097 -0.564 -0.410 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.520 -0.745 2.075 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.810 0.855 2.001 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.646 -0.284 -0.818 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.662 -1.495 0.011 1.00 0.00 H new ATOM 290 N CYS A 18 -2.317 1.077 -0.079 1.00 0.00 N ATOM 291 CA CYS A 18 -1.188 1.990 0.026 1.00 0.00 C ATOM 292 C CYS A 18 -1.696 3.405 0.280 1.00 0.00 C ATOM 293 O CYS A 18 -2.349 4.004 -0.575 1.00 0.00 O ATOM 294 CB CYS A 18 -0.337 1.951 -1.252 1.00 0.00 C ATOM 295 SG CYS A 18 -0.776 0.612 -2.412 1.00 0.00 S ATOM 0 H CYS A 18 -2.775 1.081 -0.991 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.560 1.678 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.433 2.907 -1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.711 1.844 -0.973 1.00 0.00 H new ATOM 300 N PRO A 19 -1.411 3.955 1.469 1.00 0.00 N ATOM 301 CA PRO A 19 -1.849 5.298 1.847 1.00 0.00 C ATOM 302 C PRO A 19 -1.215 6.376 0.981 1.00 0.00 C ATOM 303 O PRO A 19 -0.273 6.111 0.235 1.00 0.00 O ATOM 304 CB PRO A 19 -1.383 5.443 3.304 1.00 0.00 C ATOM 305 CG PRO A 19 -1.104 4.053 3.762 1.00 0.00 C ATOM 306 CD PRO A 19 -0.649 3.311 2.542 1.00 0.00 C ATOM 0 HA PRO A 19 -2.925 5.420 1.720 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.492 6.067 3.373 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.150 5.914 3.918 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.337 4.042 4.536 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.996 3.595 4.190 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.426 3.406 2.388 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.868 2.246 2.611 1.00 0.00 H new ATOM 314 N LYS A 20 -1.733 7.591 1.090 1.00 0.00 N ATOM 315 CA LYS A 20 -1.208 8.710 0.323 1.00 0.00 C ATOM 316 C LYS A 20 0.311 8.764 0.444 1.00 0.00 C ATOM 317 O LYS A 20 0.865 8.507 1.512 1.00 0.00 O ATOM 318 CB LYS A 20 -1.814 10.016 0.828 1.00 0.00 C ATOM 319 CG LYS A 20 -1.627 10.214 2.321 1.00 0.00 C ATOM 320 CD LYS A 20 -2.352 11.454 2.817 1.00 0.00 C ATOM 321 CE LYS A 20 -1.468 12.688 2.730 1.00 0.00 C ATOM 322 NZ LYS A 20 -1.347 13.187 1.332 1.00 0.00 N ATOM 0 H LYS A 20 -2.515 7.826 1.701 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.474 8.573 -0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.359 10.852 0.296 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.879 10.031 0.595 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.997 9.338 2.854 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.564 10.299 2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.255 11.610 2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.668 11.304 3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.880 13.475 3.362 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.477 12.453 3.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.207 14.217 1.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.534 12.732 0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.215 12.961 0.806 1.00 0.00 H new ATOM 336 N GLY A 21 0.981 9.093 -0.652 1.00 0.00 N ATOM 337 CA GLY A 21 2.431 9.164 -0.633 1.00 0.00 C ATOM 338 C GLY A 21 3.042 7.979 0.087 1.00 0.00 C ATOM 339 O GLY A 21 3.622 8.126 1.162 1.00 0.00 O ATOM 0 H GLY A 21 0.550 9.311 -1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.807 9.201 -1.656 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.744 10.087 -0.145 1.00 0.00 H new ATOM 343 N LYS A 22 2.898 6.798 -0.505 1.00 0.00 N ATOM 344 CA LYS A 22 3.420 5.574 0.077 1.00 0.00 C ATOM 345 C LYS A 22 4.063 4.719 -1.009 1.00 0.00 C ATOM 346 O LYS A 22 4.192 5.161 -2.150 1.00 0.00 O ATOM 347 CB LYS A 22 2.283 4.820 0.780 1.00 0.00 C ATOM 348 CG LYS A 22 1.586 3.779 -0.076 1.00 0.00 C ATOM 349 CD LYS A 22 1.380 4.254 -1.500 1.00 0.00 C ATOM 350 CE LYS A 22 1.928 3.243 -2.487 1.00 0.00 C ATOM 351 NZ LYS A 22 2.720 3.899 -3.558 1.00 0.00 N ATOM 0 H LYS A 22 2.419 6.666 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 22 4.185 5.810 0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.684 4.331 1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.543 5.544 1.122 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.176 2.862 -0.082 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.621 3.534 0.367 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.318 4.412 -1.686 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.875 5.215 -1.643 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.554 2.522 -1.961 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.104 2.685 -2.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.309 3.189 -4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.076 4.338 -4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.331 4.630 -3.140 1.00 0.00 H new ATOM 365 N VAL A 23 4.463 3.503 -0.667 1.00 0.00 N ATOM 366 CA VAL A 23 5.076 2.613 -1.640 1.00 0.00 C ATOM 367 C VAL A 23 5.105 1.184 -1.123 1.00 0.00 C ATOM 368 O VAL A 23 5.254 0.953 0.064 1.00 0.00 O ATOM 369 CB VAL A 23 6.497 3.068 -2.020 1.00 0.00 C ATOM 370 CG1 VAL A 23 6.626 3.146 -3.530 1.00 0.00 C ATOM 371 CG2 VAL A 23 6.829 4.415 -1.394 1.00 0.00 C ATOM 0 H VAL A 23 4.375 3.112 0.271 1.00 0.00 H new ATOM 0 HA VAL A 23 4.462 2.652 -2.540 1.00 0.00 H new ATOM 0 HB VAL A 23 7.206 2.335 -1.635 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.633 3.468 -3.793 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.435 2.164 -3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 23 5.903 3.862 -3.920 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.839 4.710 -1.680 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.119 5.164 -1.744 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.768 4.337 -0.309 1.00 0.00 H new ATOM 381 N TRP A 24 4.950 0.219 -2.003 1.00 0.00 N ATOM 382 CA TRP A 24 4.955 -1.167 -1.579 1.00 0.00 C ATOM 383 C TRP A 24 6.331 -1.614 -1.144 1.00 0.00 C ATOM 384 O TRP A 24 7.340 -0.953 -1.394 1.00 0.00 O ATOM 385 CB TRP A 24 4.422 -2.050 -2.688 1.00 0.00 C ATOM 386 CG TRP A 24 4.721 -3.516 -2.555 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.712 -4.208 -3.184 1.00 0.00 C ATOM 388 CD2 TRP A 24 4.009 -4.474 -1.767 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.641 -5.539 -2.862 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.602 -5.729 -1.995 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.927 -4.393 -0.900 1.00 0.00 C ATOM 392 CZ2 TRP A 24 4.139 -6.893 -1.390 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.472 -5.548 -0.294 1.00 0.00 C ATOM 394 CH2 TRP A 24 3.073 -6.782 -0.544 1.00 0.00 C ATOM 0 H TRP A 24 4.820 0.363 -3.004 1.00 0.00 H new ATOM 0 HA TRP A 24 4.301 -1.258 -0.712 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.341 -1.922 -2.741 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.832 -1.699 -3.635 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.448 -3.771 -3.842 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.262 -6.268 -3.212 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.450 -3.444 -0.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.605 -7.848 -1.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.635 -5.495 0.386 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.688 -7.667 -0.059 1.00 0.00 H new ATOM 405 N ASN A 25 6.339 -2.737 -0.464 1.00 0.00 N ATOM 406 CA ASN A 25 7.553 -3.322 0.068 1.00 0.00 C ATOM 407 C ASN A 25 7.503 -4.830 -0.074 1.00 0.00 C ATOM 408 O ASN A 25 6.512 -5.374 -0.527 1.00 0.00 O ATOM 409 CB ASN A 25 7.689 -2.957 1.542 1.00 0.00 C ATOM 410 CG ASN A 25 6.998 -1.654 1.883 1.00 0.00 C ATOM 411 OD1 ASN A 25 7.101 -0.670 1.151 1.00 0.00 O ATOM 412 ND2 ASN A 25 6.284 -1.643 3.004 1.00 0.00 N ATOM 0 H ASN A 25 5.497 -3.277 -0.262 1.00 0.00 H new ATOM 0 HA ASN A 25 8.409 -2.937 -0.486 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.269 -3.757 2.151 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.746 -2.882 1.798 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.793 -0.795 3.288 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.227 -2.483 3.580 1.00 0.00 H new ATOM 419 N GLY A 26 8.567 -5.502 0.320 1.00 0.00 N ATOM 420 CA GLY A 26 8.594 -6.946 0.225 1.00 0.00 C ATOM 421 C GLY A 26 7.238 -7.582 0.488 1.00 0.00 C ATOM 422 O GLY A 26 6.941 -8.649 -0.048 1.00 0.00 O ATOM 0 H GLY A 26 9.412 -5.078 0.703 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.938 -7.233 -0.769 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.318 -7.339 0.939 1.00 0.00 H new ATOM 426 N PHE A 27 6.407 -6.934 1.313 1.00 0.00 N ATOM 427 CA PHE A 27 5.091 -7.467 1.620 1.00 0.00 C ATOM 428 C PHE A 27 4.171 -6.409 2.229 1.00 0.00 C ATOM 429 O PHE A 27 3.470 -6.696 3.197 1.00 0.00 O ATOM 430 CB PHE A 27 5.221 -8.648 2.584 1.00 0.00 C ATOM 431 CG PHE A 27 5.699 -9.915 1.932 1.00 0.00 C ATOM 432 CD1 PHE A 27 4.940 -10.538 0.955 1.00 0.00 C ATOM 433 CD2 PHE A 27 6.909 -10.483 2.300 1.00 0.00 C ATOM 434 CE1 PHE A 27 5.379 -11.705 0.357 1.00 0.00 C ATOM 435 CE2 PHE A 27 7.353 -11.649 1.705 1.00 0.00 C ATOM 436 CZ PHE A 27 6.587 -12.260 0.732 1.00 0.00 C ATOM 0 H PHE A 27 6.627 -6.050 1.772 1.00 0.00 H new ATOM 0 HA PHE A 27 4.644 -7.797 0.682 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.912 -8.378 3.383 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.253 -8.833 3.049 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.995 -10.108 0.657 1.00 0.00 H new ATOM 0 HD2 PHE A 27 7.512 -10.009 3.060 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.778 -12.182 -0.403 1.00 0.00 H new ATOM 0 HE2 PHE A 27 8.297 -12.081 2.001 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.932 -13.171 0.265 1.00 0.00 H new ATOM 446 N ASP A 28 4.162 -5.190 1.682 1.00 0.00 N ATOM 447 CA ASP A 28 3.295 -4.140 2.243 1.00 0.00 C ATOM 448 C ASP A 28 3.238 -2.876 1.394 1.00 0.00 C ATOM 449 O ASP A 28 4.264 -2.351 0.986 1.00 0.00 O ATOM 450 CB ASP A 28 3.781 -3.755 3.626 1.00 0.00 C ATOM 451 CG ASP A 28 3.235 -4.656 4.715 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.082 -5.117 4.581 1.00 0.00 O ATOM 453 OD2 ASP A 28 3.961 -4.900 5.702 1.00 0.00 O ATOM 0 H ASP A 28 4.723 -4.907 0.879 1.00 0.00 H new ATOM 0 HA ASP A 28 2.292 -4.566 2.272 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.870 -3.789 3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.491 -2.725 3.834 1.00 0.00 H new ATOM 458 N CYS A 29 2.025 -2.369 1.167 1.00 0.00 N ATOM 459 CA CYS A 29 1.835 -1.144 0.397 1.00 0.00 C ATOM 460 C CYS A 29 1.858 0.066 1.318 1.00 0.00 C ATOM 461 O CYS A 29 0.821 0.514 1.792 1.00 0.00 O ATOM 462 CB CYS A 29 0.514 -1.180 -0.352 1.00 0.00 C ATOM 463 SG CYS A 29 0.656 -0.794 -2.124 1.00 0.00 S ATOM 0 H CYS A 29 1.160 -2.790 1.507 1.00 0.00 H new ATOM 0 HA CYS A 29 2.650 -1.068 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.072 -2.170 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.173 -0.471 0.110 1.00 0.00 H new ATOM 468 N LYS A 30 3.048 0.576 1.582 1.00 0.00 N ATOM 469 CA LYS A 30 3.201 1.728 2.468 1.00 0.00 C ATOM 470 C LYS A 30 4.577 2.378 2.338 1.00 0.00 C ATOM 471 O LYS A 30 5.560 1.715 2.044 1.00 0.00 O ATOM 472 CB LYS A 30 2.961 1.294 3.907 1.00 0.00 C ATOM 473 CG LYS A 30 1.637 1.795 4.461 1.00 0.00 C ATOM 474 CD LYS A 30 0.577 0.702 4.599 1.00 0.00 C ATOM 475 CE LYS A 30 1.177 -0.661 4.910 1.00 0.00 C ATOM 476 NZ LYS A 30 0.246 -1.513 5.698 1.00 0.00 N ATOM 0 H LYS A 30 3.922 0.216 1.200 1.00 0.00 H new ATOM 0 HA LYS A 30 2.464 2.476 2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.984 0.206 3.962 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.774 1.662 4.533 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.809 2.247 5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.254 2.580 3.809 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.121 0.976 5.390 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.003 0.639 3.675 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.431 -1.167 3.978 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.106 -0.530 5.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.694 -2.432 5.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.024 -1.043 6.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.631 -1.660 5.159 1.00 0.00 H new ATOM 490 N SER A 31 4.654 3.680 2.567 1.00 0.00 N ATOM 491 CA SER A 31 5.925 4.380 2.474 1.00 0.00 C ATOM 492 C SER A 31 7.038 3.544 3.103 1.00 0.00 C ATOM 493 O SER A 31 7.131 3.434 4.326 1.00 0.00 O ATOM 494 CB SER A 31 5.838 5.744 3.159 1.00 0.00 C ATOM 495 OG SER A 31 6.583 6.719 2.450 1.00 0.00 O ATOM 0 H SER A 31 3.859 4.268 2.816 1.00 0.00 H new ATOM 0 HA SER A 31 6.156 4.536 1.420 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.796 6.055 3.225 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.213 5.667 4.180 1.00 0.00 H new ATOM 0 HG SER A 31 7.065 7.289 3.086 1.00 0.00 H new ATOM 501 N PRO A 32 7.888 2.931 2.266 1.00 0.00 N ATOM 502 CA PRO A 32 8.994 2.084 2.727 1.00 0.00 C ATOM 503 C PRO A 32 9.908 2.788 3.718 1.00 0.00 C ATOM 504 O PRO A 32 10.543 2.143 4.552 1.00 0.00 O ATOM 505 CB PRO A 32 9.753 1.751 1.439 1.00 0.00 C ATOM 506 CG PRO A 32 8.745 1.904 0.355 1.00 0.00 C ATOM 507 CD PRO A 32 7.827 3.008 0.798 1.00 0.00 C ATOM 0 HA PRO A 32 8.629 1.208 3.263 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.598 2.424 1.292 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.154 0.738 1.467 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.225 2.151 -0.592 1.00 0.00 H new ATOM 0 HG3 PRO A 32 8.194 0.976 0.200 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.160 3.979 0.432 1.00 0.00 H new ATOM 0 HD3 PRO A 32 6.812 2.859 0.429 1.00 0.00 H new ATOM 515 N PHE A 33 9.971 4.110 3.635 1.00 0.00 N ATOM 516 CA PHE A 33 10.810 4.878 4.542 1.00 0.00 C ATOM 517 C PHE A 33 10.733 4.295 5.942 1.00 0.00 C ATOM 518 O PHE A 33 11.713 4.293 6.687 1.00 0.00 O ATOM 519 CB PHE A 33 10.370 6.341 4.583 1.00 0.00 C ATOM 520 CG PHE A 33 9.927 6.885 3.258 1.00 0.00 C ATOM 521 CD1 PHE A 33 10.505 6.443 2.081 1.00 0.00 C ATOM 522 CD2 PHE A 33 8.928 7.843 3.193 1.00 0.00 C ATOM 523 CE1 PHE A 33 10.093 6.944 0.862 1.00 0.00 C ATOM 524 CE2 PHE A 33 8.512 8.349 1.979 1.00 0.00 C ATOM 525 CZ PHE A 33 9.095 7.899 0.810 1.00 0.00 C ATOM 0 H PHE A 33 9.456 4.668 2.955 1.00 0.00 H new ATOM 0 HA PHE A 33 11.836 4.827 4.177 1.00 0.00 H new ATOM 0 HB2 PHE A 33 9.553 6.443 5.297 1.00 0.00 H new ATOM 0 HB3 PHE A 33 11.196 6.947 4.955 1.00 0.00 H new ATOM 0 HD1 PHE A 33 11.287 5.698 2.116 1.00 0.00 H new ATOM 0 HD2 PHE A 33 8.469 8.198 4.104 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.550 6.590 -0.050 1.00 0.00 H new ATOM 0 HE2 PHE A 33 7.732 9.095 1.942 1.00 0.00 H new ATOM 0 HZ PHE A 33 8.772 8.293 -0.142 1.00 0.00 H new ATOM 535 N ALA A 34 9.549 3.809 6.295 1.00 0.00 N ATOM 536 CA ALA A 34 9.318 3.229 7.608 1.00 0.00 C ATOM 537 C ALA A 34 9.141 1.716 7.525 1.00 0.00 C ATOM 538 O ALA A 34 8.099 1.183 7.904 1.00 0.00 O ATOM 539 CB ALA A 34 8.098 3.874 8.245 1.00 0.00 C ATOM 0 H ALA A 34 8.731 3.806 5.685 1.00 0.00 H new ATOM 0 HA ALA A 34 10.193 3.423 8.228 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.927 3.437 9.229 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.265 4.946 8.348 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.225 3.702 7.615 1.00 0.00 H new ATOM 545 N PHE A 35 10.166 1.027 7.030 1.00 0.00 N ATOM 546 CA PHE A 35 10.116 -0.424 6.903 1.00 0.00 C ATOM 547 C PHE A 35 11.507 -1.035 7.036 1.00 0.00 C ATOM 548 O PHE A 35 12.094 -1.488 6.053 1.00 0.00 O ATOM 549 CB PHE A 35 9.492 -0.822 5.562 1.00 0.00 C ATOM 550 CG PHE A 35 7.991 -0.789 5.577 1.00 0.00 C ATOM 551 CD1 PHE A 35 7.313 0.409 5.416 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.257 -1.951 5.759 1.00 0.00 C ATOM 553 CE1 PHE A 35 5.932 0.447 5.435 1.00 0.00 C ATOM 554 CE2 PHE A 35 5.876 -1.918 5.780 1.00 0.00 C ATOM 555 CZ PHE A 35 5.212 -0.717 5.618 1.00 0.00 C ATOM 0 H PHE A 35 11.038 1.450 6.712 1.00 0.00 H new ATOM 0 HA PHE A 35 9.495 -0.810 7.711 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.856 -0.150 4.785 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.825 -1.826 5.297 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.870 1.323 5.274 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.771 -2.893 5.886 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.416 1.387 5.307 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.316 -2.830 5.923 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.132 -0.689 5.634 1.00 0.00 H new