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+ 163:sc= -0.699 (180deg=-1.92!) USER MOD Single : A 14 SER OG : rot 180:sc= -1.08 USER MOD Single : A 16 SER OG : rot -55:sc= 0.0361! USER MOD Single : A 17 ASN : amide:sc= -7.56! C(o=-7.6!,f=-18!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -153:sc= 0.275 (180deg=-1.51!) USER MOD Single : A 25 ASN : amide:sc= -1.21 X(o=-1.2,f=-1.1) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -99:sc= 0.12 USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 4 -1.607 -3.382 -5.283 1.00 0.00 N ATOM 52 CA LYS A 4 -2.571 -2.284 -5.305 1.00 0.00 C ATOM 53 C LYS A 4 -1.866 -0.951 -5.540 1.00 0.00 C ATOM 54 O LYS A 4 -0.644 -0.901 -5.680 1.00 0.00 O ATOM 55 CB LYS A 4 -3.374 -2.230 -3.998 1.00 0.00 C ATOM 56 CG LYS A 4 -2.670 -2.860 -2.807 1.00 0.00 C ATOM 57 CD LYS A 4 -2.913 -4.361 -2.753 1.00 0.00 C ATOM 58 CE LYS A 4 -1.638 -5.131 -2.439 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.609 -4.275 -1.786 1.00 0.00 N ATOM 0 HA LYS A 4 -3.262 -2.466 -6.128 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.597 -1.189 -3.765 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.328 -2.734 -4.150 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.599 -2.665 -2.869 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.025 -2.398 -1.886 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.665 -4.580 -1.995 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.315 -4.698 -3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.875 -5.972 -1.787 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.231 -5.547 -3.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.109 -4.878 -1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.155 -3.671 -2.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.061 -3.678 -1.065 1.00 0.00 H new ATOM 73 N LEU A 5 -2.642 0.128 -5.580 1.00 0.00 N ATOM 74 CA LEU A 5 -2.090 1.461 -5.792 1.00 0.00 C ATOM 75 C LEU A 5 -3.109 2.544 -5.438 1.00 0.00 C ATOM 76 O LEU A 5 -3.428 3.400 -6.263 1.00 0.00 O ATOM 77 CB LEU A 5 -1.631 1.638 -7.247 1.00 0.00 C ATOM 78 CG LEU A 5 -1.970 0.487 -8.203 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.800 0.993 -9.375 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.697 -0.180 -8.701 1.00 0.00 C ATOM 0 H LEU A 5 -3.656 0.105 -5.468 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.228 1.565 -5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.076 2.553 -7.639 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.551 1.782 -7.252 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.558 -0.252 -7.659 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.031 0.163 -10.043 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.727 1.428 -9.003 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.237 1.751 -9.920 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.954 -0.995 -9.378 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.085 0.552 -9.229 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.138 -0.576 -7.853 1.00 0.00 H new ATOM 92 N PRO A 6 -3.632 2.520 -4.200 1.00 0.00 N ATOM 93 CA PRO A 6 -4.607 3.477 -3.712 1.00 0.00 C ATOM 94 C PRO A 6 -3.968 4.544 -2.831 1.00 0.00 C ATOM 95 O PRO A 6 -2.754 4.740 -2.861 1.00 0.00 O ATOM 96 CB PRO A 6 -5.516 2.578 -2.879 1.00 0.00 C ATOM 97 CG PRO A 6 -4.615 1.496 -2.351 1.00 0.00 C ATOM 98 CD PRO A 6 -3.326 1.553 -3.148 1.00 0.00 C ATOM 0 HA PRO A 6 -5.107 4.031 -4.507 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.984 3.134 -2.066 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.321 2.161 -3.484 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.417 1.645 -1.289 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.087 0.519 -2.453 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.486 1.877 -2.534 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.063 0.579 -3.560 1.00 0.00 H new ATOM 106 N ASP A 7 -4.789 5.220 -2.036 1.00 0.00 N ATOM 107 CA ASP A 7 -4.292 6.254 -1.137 1.00 0.00 C ATOM 108 C ASP A 7 -5.421 6.896 -0.336 1.00 0.00 C ATOM 109 O ASP A 7 -5.514 6.713 0.877 1.00 0.00 O ATOM 110 CB ASP A 7 -3.531 7.320 -1.922 1.00 0.00 C ATOM 111 CG ASP A 7 -4.192 7.645 -3.247 1.00 0.00 C ATOM 112 OD1 ASP A 7 -5.424 7.475 -3.351 1.00 0.00 O ATOM 113 OD2 ASP A 7 -3.478 8.071 -4.179 1.00 0.00 O ATOM 0 H ASP A 7 -5.797 5.072 -1.996 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.613 5.777 -0.431 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.460 8.227 -1.322 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.512 6.977 -2.102 1.00 0.00 H new ATOM 168 N LEU A 11 -8.153 3.144 1.051 1.00 0.00 N ATOM 169 CA LEU A 11 -6.979 2.921 1.895 1.00 0.00 C ATOM 170 C LEU A 11 -7.300 2.044 3.100 1.00 0.00 C ATOM 171 O LEU A 11 -7.982 2.471 4.032 1.00 0.00 O ATOM 172 CB LEU A 11 -6.410 4.261 2.362 1.00 0.00 C ATOM 173 CG LEU A 11 -7.435 5.391 2.486 1.00 0.00 C ATOM 174 CD1 LEU A 11 -8.635 4.936 3.299 1.00 0.00 C ATOM 175 CD2 LEU A 11 -6.800 6.621 3.118 1.00 0.00 C ATOM 0 HA LEU A 11 -6.237 2.396 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.931 4.117 3.330 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.632 4.571 1.664 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.777 5.655 1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.353 5.753 3.376 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.106 4.084 2.808 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.309 4.644 4.297 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.544 7.414 3.198 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.430 6.369 4.112 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.971 6.962 2.498 1.00 0.00 H new ATOM 187 N ILE A 12 -6.798 0.816 3.069 1.00 0.00 N ATOM 188 CA ILE A 12 -7.016 -0.132 4.150 1.00 0.00 C ATOM 189 C ILE A 12 -5.700 -0.674 4.683 1.00 0.00 C ATOM 190 O ILE A 12 -5.090 -1.550 4.069 1.00 0.00 O ATOM 191 CB ILE A 12 -7.878 -1.343 3.722 1.00 0.00 C ATOM 192 CG1 ILE A 12 -7.915 -1.520 2.200 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.284 -1.220 4.278 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.101 -2.702 1.720 1.00 0.00 C ATOM 0 H ILE A 12 -6.234 0.453 2.301 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.544 0.429 4.921 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.409 -2.234 4.139 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.949 -1.645 1.880 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.542 -0.613 1.725 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -9.875 -2.081 3.966 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.243 -1.183 5.367 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.746 -0.307 3.901 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.168 -2.773 0.634 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.059 -2.569 2.011 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.489 -3.617 2.168 1.00 0.00 H new ATOM 206 N ARG A 13 -5.274 -0.181 5.838 1.00 0.00 N ATOM 207 CA ARG A 13 -4.044 -0.666 6.440 1.00 0.00 C ATOM 208 C ARG A 13 -4.048 -2.184 6.409 1.00 0.00 C ATOM 209 O ARG A 13 -2.996 -2.821 6.376 1.00 0.00 O ATOM 210 CB ARG A 13 -3.921 -0.175 7.881 1.00 0.00 C ATOM 211 CG ARG A 13 -2.502 0.196 8.280 1.00 0.00 C ATOM 212 CD ARG A 13 -2.482 1.049 9.538 1.00 0.00 C ATOM 213 NE ARG A 13 -1.647 0.465 10.585 1.00 0.00 N ATOM 214 CZ ARG A 13 -1.441 1.036 11.768 1.00 0.00 C ATOM 215 NH1 ARG A 13 -2.010 2.199 12.055 1.00 0.00 N ATOM 216 NH2 ARG A 13 -0.667 0.443 12.667 1.00 0.00 N ATOM 0 H ARG A 13 -5.756 0.544 6.369 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.192 -0.284 5.877 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.566 0.693 8.016 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.287 -0.952 8.553 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.920 -0.711 8.445 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.023 0.738 7.464 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.113 2.045 9.294 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.499 1.168 9.911 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.197 -0.431 10.398 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.608 2.658 11.367 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.850 2.635 12.963 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.229 -0.452 12.451 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.510 0.882 13.574 1.00 0.00 H new ATOM 230 N SER A 14 -5.264 -2.738 6.414 1.00 0.00 N ATOM 231 CA SER A 14 -5.491 -4.183 6.377 1.00 0.00 C ATOM 232 C SER A 14 -4.230 -4.949 6.019 1.00 0.00 C ATOM 233 O SER A 14 -3.468 -5.362 6.893 1.00 0.00 O ATOM 234 CB SER A 14 -6.595 -4.511 5.371 1.00 0.00 C ATOM 235 OG SER A 14 -6.667 -5.905 5.127 1.00 0.00 O ATOM 0 H SER A 14 -6.124 -2.191 6.444 1.00 0.00 H new ATOM 0 HA SER A 14 -5.795 -4.492 7.377 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.553 -4.155 5.750 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.407 -3.984 4.435 1.00 0.00 H new ATOM 0 HG SER A 14 -7.382 -6.088 4.482 1.00 0.00 H new ATOM 241 N ARG A 15 -4.016 -5.129 4.729 1.00 0.00 N ATOM 242 CA ARG A 15 -2.840 -5.841 4.249 1.00 0.00 C ATOM 243 C ARG A 15 -2.835 -5.912 2.735 1.00 0.00 C ATOM 244 O ARG A 15 -2.377 -6.889 2.143 1.00 0.00 O ATOM 245 CB ARG A 15 -2.789 -7.248 4.841 1.00 0.00 C ATOM 246 CG ARG A 15 -4.145 -7.927 4.892 1.00 0.00 C ATOM 247 CD ARG A 15 -4.218 -9.101 3.932 1.00 0.00 C ATOM 248 NE ARG A 15 -5.578 -9.323 3.444 1.00 0.00 N ATOM 249 CZ ARG A 15 -5.975 -10.443 2.848 1.00 0.00 C ATOM 250 NH1 ARG A 15 -5.118 -11.438 2.663 1.00 0.00 N ATOM 251 NH2 ARG A 15 -7.229 -10.567 2.436 1.00 0.00 N ATOM 0 H ARG A 15 -4.638 -4.794 3.994 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.956 -5.292 4.572 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.107 -7.859 4.250 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.378 -7.196 5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.341 -8.273 5.907 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.924 -7.205 4.645 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.554 -8.920 3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.860 -10.001 4.432 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.261 -8.576 3.568 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.152 -11.345 2.978 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.424 -12.297 2.206 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.890 -9.803 2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.533 -11.427 1.979 1.00 0.00 H new ATOM 265 N SER A 16 -3.349 -4.863 2.118 1.00 0.00 N ATOM 266 CA SER A 16 -3.408 -4.796 0.661 1.00 0.00 C ATOM 267 C SER A 16 -3.779 -3.401 0.174 1.00 0.00 C ATOM 268 O SER A 16 -4.639 -3.248 -0.693 1.00 0.00 O ATOM 269 CB SER A 16 -4.415 -5.812 0.124 1.00 0.00 C ATOM 270 OG SER A 16 -4.498 -6.945 0.970 1.00 0.00 O ATOM 0 H SER A 16 -3.731 -4.047 2.597 1.00 0.00 H new ATOM 0 HA SER A 16 -2.413 -5.032 0.284 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.396 -5.345 0.039 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.122 -6.124 -0.879 1.00 0.00 H new ATOM 0 HG SER A 16 -3.606 -7.334 1.085 1.00 0.00 H new ATOM 276 N ASN A 17 -3.131 -2.384 0.730 1.00 0.00 N ATOM 277 CA ASN A 17 -3.411 -1.015 0.331 1.00 0.00 C ATOM 278 C ASN A 17 -2.232 -0.088 0.619 1.00 0.00 C ATOM 279 O ASN A 17 -1.500 -0.272 1.592 1.00 0.00 O ATOM 280 CB ASN A 17 -4.660 -0.515 1.047 1.00 0.00 C ATOM 281 CG ASN A 17 -5.819 -0.277 0.095 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.626 0.629 0.296 1.00 0.00 O ATOM 283 ND2 ASN A 17 -5.909 -1.096 -0.946 1.00 0.00 N ATOM 0 H ASN A 17 -2.416 -2.482 1.451 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.579 -1.007 -0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.958 -1.242 1.802 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.428 0.412 1.571 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.670 -0.986 -1.617 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.218 -1.835 -1.075 1.00 0.00 H new ATOM 290 N CYS A 18 -2.067 0.911 -0.243 1.00 0.00 N ATOM 291 CA CYS A 18 -0.991 1.891 -0.110 1.00 0.00 C ATOM 292 C CYS A 18 -1.569 3.278 0.144 1.00 0.00 C ATOM 293 O CYS A 18 -2.150 3.893 -0.751 1.00 0.00 O ATOM 294 CB CYS A 18 -0.113 1.906 -1.373 1.00 0.00 C ATOM 295 SG CYS A 18 -0.429 0.534 -2.530 1.00 0.00 S ATOM 0 H CYS A 18 -2.672 1.065 -1.050 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.370 1.607 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.268 2.849 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.934 1.877 -1.072 1.00 0.00 H new ATOM 300 N PRO A 19 -1.418 3.789 1.375 1.00 0.00 N ATOM 301 CA PRO A 19 -1.930 5.108 1.752 1.00 0.00 C ATOM 302 C PRO A 19 -1.254 6.227 0.975 1.00 0.00 C ATOM 303 O PRO A 19 -0.164 6.046 0.431 1.00 0.00 O ATOM 304 CB PRO A 19 -1.597 5.217 3.242 1.00 0.00 C ATOM 305 CG PRO A 19 -0.484 4.254 3.453 1.00 0.00 C ATOM 306 CD PRO A 19 -0.740 3.124 2.497 1.00 0.00 C ATOM 0 HA PRO A 19 -2.994 5.207 1.536 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.299 6.231 3.508 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.459 4.966 3.860 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.481 4.722 3.258 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.463 3.899 4.483 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.186 2.644 2.182 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.364 2.350 2.944 1.00 0.00 H new ATOM 314 N LYS A 20 -1.901 7.384 0.930 1.00 0.00 N ATOM 315 CA LYS A 20 -1.356 8.535 0.222 1.00 0.00 C ATOM 316 C LYS A 20 0.160 8.581 0.358 1.00 0.00 C ATOM 317 O LYS A 20 0.712 8.201 1.391 1.00 0.00 O ATOM 318 CB LYS A 20 -1.962 9.824 0.770 1.00 0.00 C ATOM 319 CG LYS A 20 -1.854 9.935 2.281 1.00 0.00 C ATOM 320 CD LYS A 20 -2.527 11.196 2.800 1.00 0.00 C ATOM 321 CE LYS A 20 -1.611 12.405 2.682 1.00 0.00 C ATOM 322 NZ LYS A 20 -1.128 12.868 4.013 1.00 0.00 N ATOM 0 H LYS A 20 -2.804 7.551 1.375 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.610 8.439 -0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.462 10.677 0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.012 9.877 0.481 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.312 9.061 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.804 9.937 2.572 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.444 11.377 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.813 11.055 3.842 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.757 12.153 2.053 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.143 13.217 2.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.507 13.693 3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.941 13.132 4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.598 12.102 4.476 1.00 0.00 H new ATOM 336 N GLY A 21 0.827 9.050 -0.688 1.00 0.00 N ATOM 337 CA GLY A 21 2.275 9.138 -0.665 1.00 0.00 C ATOM 338 C GLY A 21 2.913 7.989 0.088 1.00 0.00 C ATOM 339 O GLY A 21 3.359 8.154 1.224 1.00 0.00 O ATOM 0 H GLY A 21 0.392 9.371 -1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.651 9.152 -1.688 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.571 10.080 -0.204 1.00 0.00 H new ATOM 343 N LYS A 22 2.959 6.822 -0.546 1.00 0.00 N ATOM 344 CA LYS A 22 3.545 5.644 0.062 1.00 0.00 C ATOM 345 C LYS A 22 4.170 4.775 -1.017 1.00 0.00 C ATOM 346 O LYS A 22 4.307 5.203 -2.161 1.00 0.00 O ATOM 347 CB LYS A 22 2.483 4.868 0.853 1.00 0.00 C ATOM 348 CG LYS A 22 1.699 3.871 0.030 1.00 0.00 C ATOM 349 CD LYS A 22 1.112 4.528 -1.191 1.00 0.00 C ATOM 350 CE LYS A 22 1.788 4.034 -2.453 1.00 0.00 C ATOM 351 NZ LYS A 22 2.229 5.163 -3.308 1.00 0.00 N ATOM 0 H LYS A 22 2.594 6.672 -1.486 1.00 0.00 H new ATOM 0 HA LYS A 22 4.325 5.945 0.761 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.971 4.341 1.673 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.788 5.579 1.300 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.350 3.050 -0.271 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.901 3.440 0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.043 4.320 -1.242 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.223 5.610 -1.115 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.648 3.418 -2.190 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.100 3.400 -3.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.256 4.856 -4.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.562 5.955 -3.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.178 5.470 -3.015 1.00 0.00 H new ATOM 365 N VAL A 23 4.558 3.567 -0.660 1.00 0.00 N ATOM 366 CA VAL A 23 5.165 2.656 -1.618 1.00 0.00 C ATOM 367 C VAL A 23 5.175 1.239 -1.070 1.00 0.00 C ATOM 368 O VAL A 23 5.342 1.033 0.122 1.00 0.00 O ATOM 369 CB VAL A 23 6.596 3.085 -2.000 1.00 0.00 C ATOM 370 CG1 VAL A 23 6.764 3.052 -3.507 1.00 0.00 C ATOM 371 CG2 VAL A 23 6.914 4.473 -1.464 1.00 0.00 C ATOM 0 H VAL A 23 4.465 3.191 0.284 1.00 0.00 H new ATOM 0 HA VAL A 23 4.558 2.689 -2.523 1.00 0.00 H new ATOM 0 HB VAL A 23 7.295 2.381 -1.548 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.778 3.357 -3.767 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.584 2.040 -3.871 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.051 3.735 -3.968 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.929 4.749 -1.749 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.211 5.194 -1.882 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.830 4.472 -0.377 1.00 0.00 H new ATOM 381 N TRP A 24 4.986 0.258 -1.925 1.00 0.00 N ATOM 382 CA TRP A 24 4.971 -1.115 -1.473 1.00 0.00 C ATOM 383 C TRP A 24 6.365 -1.626 -1.179 1.00 0.00 C ATOM 384 O TRP A 24 7.371 -1.027 -1.560 1.00 0.00 O ATOM 385 CB TRP A 24 4.283 -1.981 -2.509 1.00 0.00 C ATOM 386 CG TRP A 24 4.555 -3.453 -2.411 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.517 -4.157 -3.073 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.837 -4.405 -1.629 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.423 -5.493 -2.769 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.398 -5.670 -1.883 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.771 -4.310 -0.744 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.923 -6.830 -1.284 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.304 -5.461 -0.142 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.876 -6.705 -0.416 1.00 0.00 C ATOM 0 H TRP A 24 4.842 0.383 -2.927 1.00 0.00 H new ATOM 0 HA TRP A 24 4.414 -1.163 -0.537 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.207 -1.823 -2.431 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.585 -1.640 -3.499 1.00 0.00 H new ATOM 0 HD1 TRP A 24 6.248 -3.726 -3.741 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.020 -6.231 -3.143 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.316 -3.354 -0.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.364 -7.793 -1.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.481 -5.398 0.554 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.482 -7.586 0.068 1.00 0.00 H new ATOM 405 N ASN A 25 6.393 -2.739 -0.479 1.00 0.00 N ATOM 406 CA ASN A 25 7.628 -3.384 -0.078 1.00 0.00 C ATOM 407 C ASN A 25 7.440 -4.893 -0.089 1.00 0.00 C ATOM 408 O ASN A 25 6.368 -5.379 -0.416 1.00 0.00 O ATOM 409 CB ASN A 25 8.038 -2.906 1.318 1.00 0.00 C ATOM 410 CG ASN A 25 9.506 -3.142 1.610 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.380 -2.548 0.980 1.00 0.00 O ATOM 412 ND2 ASN A 25 9.782 -4.015 2.572 1.00 0.00 N ATOM 0 H ASN A 25 5.553 -3.227 -0.169 1.00 0.00 H new ATOM 0 HA ASN A 25 8.419 -3.121 -0.780 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.820 -1.842 1.412 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.436 -3.422 2.066 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.752 -4.216 2.815 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.024 -4.484 3.068 1.00 0.00 H new ATOM 419 N GLY A 26 8.482 -5.624 0.258 1.00 0.00 N ATOM 420 CA GLY A 26 8.409 -7.073 0.266 1.00 0.00 C ATOM 421 C GLY A 26 7.018 -7.631 0.540 1.00 0.00 C ATOM 422 O GLY A 26 6.654 -8.668 -0.014 1.00 0.00 O ATOM 0 H GLY A 26 9.385 -5.241 0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.754 -7.447 -0.698 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.096 -7.455 1.021 1.00 0.00 H new ATOM 426 N PHE A 27 6.233 -6.969 1.395 1.00 0.00 N ATOM 427 CA PHE A 27 4.901 -7.456 1.709 1.00 0.00 C ATOM 428 C PHE A 27 4.033 -6.379 2.355 1.00 0.00 C ATOM 429 O PHE A 27 3.341 -6.651 3.336 1.00 0.00 O ATOM 430 CB PHE A 27 5.002 -8.667 2.632 1.00 0.00 C ATOM 431 CG PHE A 27 5.355 -8.320 4.049 1.00 0.00 C ATOM 432 CD1 PHE A 27 6.665 -8.028 4.399 1.00 0.00 C ATOM 433 CD2 PHE A 27 4.379 -8.288 5.033 1.00 0.00 C ATOM 434 CE1 PHE A 27 6.993 -7.710 5.704 1.00 0.00 C ATOM 435 CE2 PHE A 27 4.703 -7.972 6.339 1.00 0.00 C ATOM 436 CZ PHE A 27 6.011 -7.683 6.675 1.00 0.00 C ATOM 0 H PHE A 27 6.498 -6.107 1.872 1.00 0.00 H new ATOM 0 HA PHE A 27 4.423 -7.741 0.772 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.050 -9.199 2.624 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.753 -9.351 2.237 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.437 -8.049 3.644 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.354 -8.512 4.776 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.016 -7.483 5.964 1.00 0.00 H new ATOM 0 HE2 PHE A 27 3.933 -7.951 7.097 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.266 -7.436 7.695 1.00 0.00 H new ATOM 446 N ASP A 28 4.059 -5.159 1.818 1.00 0.00 N ATOM 447 CA ASP A 28 3.249 -4.074 2.393 1.00 0.00 C ATOM 448 C ASP A 28 3.244 -2.826 1.523 1.00 0.00 C ATOM 449 O ASP A 28 4.269 -2.449 0.975 1.00 0.00 O ATOM 450 CB ASP A 28 3.782 -3.690 3.760 1.00 0.00 C ATOM 451 CG ASP A 28 3.298 -4.610 4.864 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.089 -4.576 5.177 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.127 -5.364 5.414 1.00 0.00 O ATOM 0 H ASP A 28 4.616 -4.896 1.005 1.00 0.00 H new ATOM 0 HA ASP A 28 2.230 -4.455 2.463 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.872 -3.702 3.736 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.480 -2.668 3.988 1.00 0.00 H new ATOM 458 N CYS A 29 2.084 -2.181 1.423 1.00 0.00 N ATOM 459 CA CYS A 29 1.949 -0.962 0.632 1.00 0.00 C ATOM 460 C CYS A 29 1.987 0.267 1.534 1.00 0.00 C ATOM 461 O CYS A 29 0.960 0.713 2.036 1.00 0.00 O ATOM 462 CB CYS A 29 0.651 -0.989 -0.157 1.00 0.00 C ATOM 463 SG CYS A 29 0.883 -0.900 -1.959 1.00 0.00 S ATOM 0 H CYS A 29 1.224 -2.483 1.881 1.00 0.00 H new ATOM 0 HA CYS A 29 2.785 -0.909 -0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.109 -1.903 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.026 -0.154 0.161 1.00 0.00 H new ATOM 468 N LYS A 30 3.185 0.793 1.747 1.00 0.00 N ATOM 469 CA LYS A 30 3.374 1.959 2.607 1.00 0.00 C ATOM 470 C LYS A 30 4.747 2.601 2.402 1.00 0.00 C ATOM 471 O LYS A 30 5.710 1.923 2.076 1.00 0.00 O ATOM 472 CB LYS A 30 3.216 1.541 4.060 1.00 0.00 C ATOM 473 CG LYS A 30 1.956 2.091 4.702 1.00 0.00 C ATOM 474 CD LYS A 30 0.857 1.045 4.871 1.00 0.00 C ATOM 475 CE LYS A 30 1.409 -0.332 5.210 1.00 0.00 C ATOM 476 NZ LYS A 30 0.550 -1.051 6.191 1.00 0.00 N ATOM 0 H LYS A 30 4.045 0.431 1.336 1.00 0.00 H new ATOM 0 HA LYS A 30 2.620 2.700 2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.202 0.453 4.120 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.083 1.880 4.626 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.206 2.506 5.678 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.576 2.912 4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.175 1.364 5.659 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.275 0.983 3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.492 -0.924 4.298 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.415 -0.229 5.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.962 -1.984 6.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.491 -0.499 7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.404 -1.172 5.794 1.00 0.00 H new ATOM 490 N SER A 31 4.849 3.907 2.608 1.00 0.00 N ATOM 491 CA SER A 31 6.125 4.588 2.445 1.00 0.00 C ATOM 492 C SER A 31 7.250 3.764 3.071 1.00 0.00 C ATOM 493 O SER A 31 7.335 3.641 4.294 1.00 0.00 O ATOM 494 CB SER A 31 6.071 5.978 3.079 1.00 0.00 C ATOM 495 OG SER A 31 4.765 6.277 3.539 1.00 0.00 O ATOM 0 H SER A 31 4.074 4.509 2.885 1.00 0.00 H new ATOM 0 HA SER A 31 6.325 4.699 1.379 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.774 6.030 3.911 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.384 6.726 2.351 1.00 0.00 H new ATOM 0 HG SER A 31 4.306 6.838 2.879 1.00 0.00 H new ATOM 501 N PRO A 32 8.122 3.182 2.234 1.00 0.00 N ATOM 502 CA PRO A 32 9.241 2.358 2.698 1.00 0.00 C ATOM 503 C PRO A 32 9.989 2.988 3.860 1.00 0.00 C ATOM 504 O PRO A 32 10.632 2.292 4.646 1.00 0.00 O ATOM 505 CB PRO A 32 10.135 2.263 1.465 1.00 0.00 C ATOM 506 CG PRO A 32 9.195 2.371 0.315 1.00 0.00 C ATOM 507 CD PRO A 32 8.081 3.279 0.766 1.00 0.00 C ATOM 0 HA PRO A 32 8.909 1.392 3.078 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.876 3.063 1.449 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.683 1.321 1.443 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.698 2.778 -0.562 1.00 0.00 H new ATOM 0 HG3 PRO A 32 8.809 1.391 0.035 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.238 4.303 0.428 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.118 2.957 0.371 1.00 0.00 H new ATOM 515 N PHE A 33 9.896 4.304 3.974 1.00 0.00 N ATOM 516 CA PHE A 33 10.561 5.011 5.055 1.00 0.00 C ATOM 517 C PHE A 33 10.406 4.231 6.351 1.00 0.00 C ATOM 518 O PHE A 33 11.274 4.267 7.222 1.00 0.00 O ATOM 519 CB PHE A 33 9.973 6.411 5.222 1.00 0.00 C ATOM 520 CG PHE A 33 9.539 7.044 3.932 1.00 0.00 C ATOM 521 CD1 PHE A 33 10.290 6.879 2.781 1.00 0.00 C ATOM 522 CD2 PHE A 33 8.379 7.799 3.871 1.00 0.00 C ATOM 523 CE1 PHE A 33 9.893 7.455 1.590 1.00 0.00 C ATOM 524 CE2 PHE A 33 7.977 8.379 2.682 1.00 0.00 C ATOM 525 CZ PHE A 33 8.734 8.206 1.540 1.00 0.00 C ATOM 0 H PHE A 33 9.370 4.900 3.335 1.00 0.00 H new ATOM 0 HA PHE A 33 11.619 5.104 4.811 1.00 0.00 H new ATOM 0 HB2 PHE A 33 9.118 6.358 5.895 1.00 0.00 H new ATOM 0 HB3 PHE A 33 10.715 7.052 5.699 1.00 0.00 H new ATOM 0 HD1 PHE A 33 11.197 6.293 2.815 1.00 0.00 H new ATOM 0 HD2 PHE A 33 7.783 7.936 4.761 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.488 7.319 0.699 1.00 0.00 H new ATOM 0 HE2 PHE A 33 7.072 8.967 2.646 1.00 0.00 H new ATOM 0 HZ PHE A 33 8.421 8.657 0.610 1.00 0.00 H new ATOM 535 N ALA A 34 9.286 3.525 6.465 1.00 0.00 N ATOM 536 CA ALA A 34 8.999 2.728 7.649 1.00 0.00 C ATOM 537 C ALA A 34 9.053 1.238 7.333 1.00 0.00 C ATOM 538 O ALA A 34 8.184 0.472 7.753 1.00 0.00 O ATOM 539 CB ALA A 34 7.639 3.104 8.216 1.00 0.00 C ATOM 0 H ALA A 34 8.561 3.490 5.748 1.00 0.00 H new ATOM 0 HA ALA A 34 9.763 2.939 8.397 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.435 2.502 9.101 1.00 0.00 H new ATOM 0 HB2 ALA A 34 7.637 4.160 8.487 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.869 2.920 7.467 1.00 0.00 H new ATOM 545 N PHE A 35 10.079 0.834 6.593 1.00 0.00 N ATOM 546 CA PHE A 35 10.248 -0.568 6.220 1.00 0.00 C ATOM 547 C PHE A 35 11.724 -0.915 6.043 1.00 0.00 C ATOM 548 O PHE A 35 12.065 -1.881 5.360 1.00 0.00 O ATOM 549 CB PHE A 35 9.489 -0.874 4.926 1.00 0.00 C ATOM 550 CG PHE A 35 8.009 -1.075 5.110 1.00 0.00 C ATOM 551 CD1 PHE A 35 7.502 -1.624 6.280 1.00 0.00 C ATOM 552 CD2 PHE A 35 7.123 -0.717 4.106 1.00 0.00 C ATOM 553 CE1 PHE A 35 6.143 -1.809 6.442 1.00 0.00 C ATOM 554 CE2 PHE A 35 5.761 -0.901 4.264 1.00 0.00 C ATOM 555 CZ PHE A 35 5.271 -1.448 5.433 1.00 0.00 C ATOM 0 H PHE A 35 10.806 1.455 6.239 1.00 0.00 H new ATOM 0 HA PHE A 35 9.841 -1.177 7.027 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.648 -0.056 4.223 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.912 -1.771 4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.178 -1.910 7.072 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.501 -0.289 3.189 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.762 -2.236 7.358 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.082 -0.617 3.474 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.208 -1.593 5.559 1.00 0.00 H new