USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 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+ 142:sc= 1.27 (180deg=0.229!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.785 USER MOD Single : A 17 ASN : amide:sc= -14.1! C(o=-14!,f=-26!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -165:sc= -3.99! (180deg=-4.25!) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.188 F(o=-1.1,f=-0.19) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N LYS A 4 -2.811 -4.330 -3.524 1.00 0.00 N ATOM 52 CA LYS A 4 -2.581 -3.095 -2.786 1.00 0.00 C ATOM 53 C LYS A 4 -1.842 -2.061 -3.634 1.00 0.00 C ATOM 54 O LYS A 4 -0.613 -2.019 -3.644 1.00 0.00 O ATOM 55 CB LYS A 4 -1.782 -3.385 -1.515 1.00 0.00 C ATOM 56 CG LYS A 4 -2.577 -4.121 -0.449 1.00 0.00 C ATOM 57 CD LYS A 4 -2.319 -5.619 -0.497 1.00 0.00 C ATOM 58 CE LYS A 4 -0.961 -5.968 0.090 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.205 -6.906 -0.785 1.00 0.00 N ATOM 0 HA LYS A 4 -3.554 -2.681 -2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.905 -3.977 -1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.420 -2.444 -1.101 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.311 -3.736 0.535 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.641 -3.929 -0.589 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.100 -6.142 0.054 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.371 -5.966 -1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.381 -5.056 0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.095 -6.417 1.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.804 -6.652 -0.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.321 -7.878 -0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.569 -6.844 -1.757 1.00 0.00 H new ATOM 73 N LEU A 5 -2.596 -1.227 -4.344 1.00 0.00 N ATOM 74 CA LEU A 5 -2.002 -0.194 -5.179 1.00 0.00 C ATOM 75 C LEU A 5 -2.769 1.143 -5.123 1.00 0.00 C ATOM 76 O LEU A 5 -2.605 1.971 -6.020 1.00 0.00 O ATOM 77 CB LEU A 5 -1.908 -0.676 -6.629 1.00 0.00 C ATOM 78 CG LEU A 5 -3.197 -1.263 -7.207 1.00 0.00 C ATOM 79 CD1 LEU A 5 -4.141 -0.153 -7.644 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.881 -2.184 -8.375 1.00 0.00 C ATOM 0 H LEU A 5 -3.616 -1.248 -4.357 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.005 -0.007 -4.781 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.597 0.162 -7.254 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.124 -1.430 -6.694 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.690 -1.846 -6.429 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.052 -0.590 -8.052 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.391 0.471 -6.786 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.657 0.457 -8.407 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.808 -2.594 -8.776 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.367 -1.621 -9.154 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.242 -2.998 -8.034 1.00 0.00 H new ATOM 92 N PRO A 6 -3.605 1.409 -4.084 1.00 0.00 N ATOM 93 CA PRO A 6 -4.338 2.671 -3.986 1.00 0.00 C ATOM 94 C PRO A 6 -3.528 3.751 -3.278 1.00 0.00 C ATOM 95 O PRO A 6 -2.337 3.577 -3.019 1.00 0.00 O ATOM 96 CB PRO A 6 -5.538 2.287 -3.137 1.00 0.00 C ATOM 97 CG PRO A 6 -4.986 1.292 -2.178 1.00 0.00 C ATOM 98 CD PRO A 6 -3.909 0.539 -2.922 1.00 0.00 C ATOM 0 HA PRO A 6 -4.586 3.087 -4.963 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.957 3.151 -2.621 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.337 1.859 -3.743 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.577 1.787 -1.297 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.765 0.614 -1.830 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.028 0.382 -2.299 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.255 -0.445 -3.239 1.00 0.00 H new ATOM 106 N ASP A 7 -4.184 4.859 -2.952 1.00 0.00 N ATOM 107 CA ASP A 7 -3.521 5.957 -2.258 1.00 0.00 C ATOM 108 C ASP A 7 -4.480 7.119 -2.016 1.00 0.00 C ATOM 109 O ASP A 7 -4.351 7.845 -1.030 1.00 0.00 O ATOM 110 CB ASP A 7 -2.307 6.434 -3.056 1.00 0.00 C ATOM 111 CG ASP A 7 -2.687 6.957 -4.428 1.00 0.00 C ATOM 112 OD1 ASP A 7 -3.892 6.936 -4.758 1.00 0.00 O ATOM 113 OD2 ASP A 7 -1.782 7.388 -5.172 1.00 0.00 O ATOM 0 H ASP A 7 -5.170 5.021 -3.156 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.187 5.587 -1.289 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.795 7.219 -2.500 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.602 5.610 -3.167 1.00 0.00 H new ATOM 168 N LEU A 11 -7.091 3.814 0.857 1.00 0.00 N ATOM 169 CA LEU A 11 -5.851 3.788 1.622 1.00 0.00 C ATOM 170 C LEU A 11 -6.058 3.210 3.019 1.00 0.00 C ATOM 171 O LEU A 11 -5.630 3.801 4.010 1.00 0.00 O ATOM 172 CB LEU A 11 -5.254 5.197 1.720 1.00 0.00 C ATOM 173 CG LEU A 11 -6.265 6.324 1.937 1.00 0.00 C ATOM 174 CD1 LEU A 11 -5.612 7.500 2.651 1.00 0.00 C ATOM 175 CD2 LEU A 11 -6.855 6.774 0.608 1.00 0.00 C ATOM 0 HA LEU A 11 -5.155 3.138 1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.536 5.213 2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.698 5.402 0.805 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.071 5.944 2.564 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.347 8.291 2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.235 7.173 3.620 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.786 7.878 2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.572 7.576 0.781 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.057 7.135 -0.041 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.359 5.934 0.130 1.00 0.00 H new ATOM 187 N ILE A 12 -6.706 2.048 3.097 1.00 0.00 N ATOM 188 CA ILE A 12 -6.944 1.404 4.386 1.00 0.00 C ATOM 189 C ILE A 12 -5.645 0.899 4.992 1.00 0.00 C ATOM 190 O ILE A 12 -5.070 -0.082 4.521 1.00 0.00 O ATOM 191 CB ILE A 12 -7.921 0.205 4.306 1.00 0.00 C ATOM 192 CG1 ILE A 12 -7.732 -0.611 3.027 1.00 0.00 C ATOM 193 CG2 ILE A 12 -9.357 0.668 4.428 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.106 -1.967 3.269 1.00 0.00 C ATOM 0 H ILE A 12 -7.071 1.539 2.292 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.394 2.178 5.008 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.689 -0.448 5.148 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -8.700 -0.746 2.544 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.106 -0.048 2.334 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -10.023 -0.193 4.369 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.497 1.170 5.385 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.586 1.360 3.618 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -7.000 -2.493 2.320 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.124 -1.838 3.724 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -7.742 -2.547 3.937 1.00 0.00 H new ATOM 206 N ARG A 13 -5.198 1.555 6.057 1.00 0.00 N ATOM 207 CA ARG A 13 -3.979 1.143 6.736 1.00 0.00 C ATOM 208 C ARG A 13 -4.114 -0.298 7.210 1.00 0.00 C ATOM 209 O ARG A 13 -3.122 -0.956 7.527 1.00 0.00 O ATOM 210 CB ARG A 13 -3.690 2.061 7.925 1.00 0.00 C ATOM 211 CG ARG A 13 -2.441 2.909 7.750 1.00 0.00 C ATOM 212 CD ARG A 13 -2.785 4.309 7.267 1.00 0.00 C ATOM 213 NE ARG A 13 -2.296 5.339 8.178 1.00 0.00 N ATOM 214 CZ ARG A 13 -2.878 5.636 9.335 1.00 0.00 C ATOM 215 NH1 ARG A 13 -3.966 4.981 9.721 1.00 0.00 N ATOM 216 NH2 ARG A 13 -2.375 6.588 10.106 1.00 0.00 N ATOM 0 H ARG A 13 -5.659 2.368 6.465 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.147 1.214 6.035 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.546 2.718 8.083 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.584 1.454 8.824 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.905 2.971 8.697 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.771 2.430 7.036 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.355 4.467 6.278 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.866 4.401 7.163 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.461 5.860 7.912 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.357 4.248 9.129 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.411 5.211 10.610 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.540 7.094 9.812 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.823 6.815 10.994 1.00 0.00 H new ATOM 230 N SER A 14 -5.357 -0.776 7.254 1.00 0.00 N ATOM 231 CA SER A 14 -5.656 -2.136 7.682 1.00 0.00 C ATOM 232 C SER A 14 -4.514 -3.083 7.361 1.00 0.00 C ATOM 233 O SER A 14 -3.659 -3.351 8.205 1.00 0.00 O ATOM 234 CB SER A 14 -6.943 -2.626 7.015 1.00 0.00 C ATOM 235 OG SER A 14 -8.069 -2.390 7.841 1.00 0.00 O ATOM 0 H SER A 14 -6.180 -0.232 6.995 1.00 0.00 H new ATOM 0 HA SER A 14 -5.790 -2.124 8.764 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.077 -2.119 6.060 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.862 -3.692 6.801 1.00 0.00 H new ATOM 0 HG SER A 14 -8.878 -2.711 7.391 1.00 0.00 H new ATOM 241 N ARG A 15 -4.502 -3.585 6.137 1.00 0.00 N ATOM 242 CA ARG A 15 -3.451 -4.504 5.710 1.00 0.00 C ATOM 243 C ARG A 15 -3.619 -4.885 4.253 1.00 0.00 C ATOM 244 O ARG A 15 -3.306 -6.004 3.846 1.00 0.00 O ATOM 245 CB ARG A 15 -3.446 -5.761 6.581 1.00 0.00 C ATOM 246 CG ARG A 15 -4.836 -6.327 6.834 1.00 0.00 C ATOM 247 CD ARG A 15 -4.803 -7.823 7.117 1.00 0.00 C ATOM 248 NE ARG A 15 -3.631 -8.476 6.538 1.00 0.00 N ATOM 249 CZ ARG A 15 -2.516 -8.738 7.217 1.00 0.00 C ATOM 250 NH1 ARG A 15 -2.402 -8.376 8.490 1.00 0.00 N ATOM 251 NH2 ARG A 15 -1.503 -9.353 6.619 1.00 0.00 N ATOM 0 H ARG A 15 -5.201 -3.376 5.424 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.496 -3.992 5.825 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.833 -6.524 6.101 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.977 -5.530 7.537 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.290 -5.809 7.679 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.468 -6.137 5.967 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.810 -7.986 8.195 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.706 -8.285 6.719 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.669 -8.747 5.555 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.172 -7.894 8.954 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.545 -8.580 9.003 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.579 -9.625 5.639 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.649 -9.553 7.140 1.00 0.00 H new ATOM 265 N SER A 16 -4.113 -3.943 3.474 1.00 0.00 N ATOM 266 CA SER A 16 -4.325 -4.170 2.049 1.00 0.00 C ATOM 267 C SER A 16 -4.509 -2.856 1.305 1.00 0.00 C ATOM 268 O SER A 16 -5.439 -2.706 0.511 1.00 0.00 O ATOM 269 CB SER A 16 -5.544 -5.067 1.831 1.00 0.00 C ATOM 270 OG SER A 16 -5.919 -5.717 3.032 1.00 0.00 O ATOM 0 H SER A 16 -4.376 -3.013 3.799 1.00 0.00 H new ATOM 0 HA SER A 16 -3.439 -4.666 1.653 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.378 -4.470 1.461 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.320 -5.810 1.066 1.00 0.00 H new ATOM 0 HG SER A 16 -6.702 -6.283 2.867 1.00 0.00 H new ATOM 276 N ASN A 17 -3.625 -1.902 1.568 1.00 0.00 N ATOM 277 CA ASN A 17 -3.704 -0.604 0.925 1.00 0.00 C ATOM 278 C ASN A 17 -2.426 0.197 1.135 1.00 0.00 C ATOM 279 O ASN A 17 -1.748 0.054 2.153 1.00 0.00 O ATOM 280 CB ASN A 17 -4.890 0.169 1.484 1.00 0.00 C ATOM 281 CG ASN A 17 -5.942 0.462 0.433 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.230 1.619 0.132 1.00 0.00 O ATOM 283 ND2 ASN A 17 -6.523 -0.592 -0.129 1.00 0.00 N ATOM 0 H ASN A 17 -2.848 -2.006 2.221 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.833 -0.761 -0.146 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.341 -0.402 2.295 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.538 1.108 1.912 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.240 -0.459 -0.842 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.252 -1.534 0.152 1.00 0.00 H new ATOM 290 N CYS A 18 -2.111 1.050 0.170 1.00 0.00 N ATOM 291 CA CYS A 18 -0.926 1.890 0.250 1.00 0.00 C ATOM 292 C CYS A 18 -1.332 3.341 0.496 1.00 0.00 C ATOM 293 O CYS A 18 -1.823 4.022 -0.404 1.00 0.00 O ATOM 294 CB CYS A 18 -0.099 1.772 -1.035 1.00 0.00 C ATOM 295 SG CYS A 18 -0.541 0.348 -2.079 1.00 0.00 S ATOM 0 H CYS A 18 -2.662 1.178 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.310 1.553 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.220 2.686 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.956 1.700 -0.770 1.00 0.00 H new ATOM 300 N PRO A 19 -1.145 3.825 1.733 1.00 0.00 N ATOM 301 CA PRO A 19 -1.503 5.190 2.113 1.00 0.00 C ATOM 302 C PRO A 19 -0.963 6.226 1.141 1.00 0.00 C ATOM 303 O PRO A 19 0.071 6.018 0.512 1.00 0.00 O ATOM 304 CB PRO A 19 -0.853 5.357 3.487 1.00 0.00 C ATOM 305 CG PRO A 19 -0.797 3.977 4.040 1.00 0.00 C ATOM 306 CD PRO A 19 -0.572 3.072 2.859 1.00 0.00 C ATOM 0 HA PRO A 19 -2.583 5.341 2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.143 5.793 3.405 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.439 6.018 4.126 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.009 3.879 4.767 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.723 3.724 4.556 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.488 2.867 2.707 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.067 2.110 2.991 1.00 0.00 H new ATOM 314 N LYS A 20 -1.669 7.346 1.032 1.00 0.00 N ATOM 315 CA LYS A 20 -1.264 8.432 0.148 1.00 0.00 C ATOM 316 C LYS A 20 0.257 8.512 0.058 1.00 0.00 C ATOM 317 O LYS A 20 0.953 8.285 1.048 1.00 0.00 O ATOM 318 CB LYS A 20 -1.810 9.749 0.682 1.00 0.00 C ATOM 319 CG LYS A 20 -1.524 9.934 2.160 1.00 0.00 C ATOM 320 CD LYS A 20 -2.279 11.123 2.736 1.00 0.00 C ATOM 321 CE LYS A 20 -1.340 12.266 3.083 1.00 0.00 C ATOM 322 NZ LYS A 20 -2.062 13.564 3.197 1.00 0.00 N ATOM 0 H LYS A 20 -2.530 7.526 1.549 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.664 8.241 -0.848 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.371 10.575 0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.886 9.788 0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.803 9.030 2.700 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.454 10.076 2.308 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.021 11.467 2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.821 10.813 3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.835 12.048 4.024 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.568 12.346 2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.386 14.318 3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.523 13.785 2.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.782 13.496 3.945 1.00 0.00 H new ATOM 336 N GLY A 21 0.762 8.833 -1.129 1.00 0.00 N ATOM 337 CA GLY A 21 2.199 8.932 -1.326 1.00 0.00 C ATOM 338 C GLY A 21 2.958 7.941 -0.468 1.00 0.00 C ATOM 339 O GLY A 21 3.453 8.289 0.605 1.00 0.00 O ATOM 0 H GLY A 21 0.202 9.027 -1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.434 8.757 -2.376 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.529 9.944 -1.090 1.00 0.00 H new ATOM 343 N LYS A 22 3.031 6.699 -0.931 1.00 0.00 N ATOM 344 CA LYS A 22 3.709 5.649 -0.194 1.00 0.00 C ATOM 345 C LYS A 22 4.487 4.742 -1.140 1.00 0.00 C ATOM 346 O LYS A 22 4.797 5.128 -2.268 1.00 0.00 O ATOM 347 CB LYS A 22 2.693 4.854 0.631 1.00 0.00 C ATOM 348 CG LYS A 22 1.876 3.865 -0.173 1.00 0.00 C ATOM 349 CD LYS A 22 1.217 4.539 -1.359 1.00 0.00 C ATOM 350 CE LYS A 22 1.963 4.254 -2.653 1.00 0.00 C ATOM 351 NZ LYS A 22 2.501 2.868 -2.695 1.00 0.00 N ATOM 0 H LYS A 22 2.626 6.397 -1.817 1.00 0.00 H new ATOM 0 HA LYS A 22 4.428 6.102 0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.222 4.316 1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.016 5.552 1.123 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.518 3.056 -0.521 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.114 3.416 0.464 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.187 4.193 -1.449 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.178 5.615 -1.191 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.293 4.408 -3.499 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.783 4.964 -2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.205 2.792 -3.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.951 2.642 -1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.724 2.199 -2.873 1.00 0.00 H new ATOM 365 N VAL A 23 4.826 3.553 -0.670 1.00 0.00 N ATOM 366 CA VAL A 23 5.594 2.611 -1.476 1.00 0.00 C ATOM 367 C VAL A 23 5.532 1.190 -0.927 1.00 0.00 C ATOM 368 O VAL A 23 5.940 0.928 0.197 1.00 0.00 O ATOM 369 CB VAL A 23 7.066 3.033 -1.576 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.439 3.253 -3.025 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.340 4.287 -0.756 1.00 0.00 C ATOM 0 H VAL A 23 4.584 3.215 0.262 1.00 0.00 H new ATOM 0 HA VAL A 23 5.137 2.624 -2.465 1.00 0.00 H new ATOM 0 HB VAL A 23 7.681 2.232 -1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.485 3.552 -3.090 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.291 2.329 -3.583 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.810 4.037 -3.448 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.391 4.559 -0.848 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.720 5.105 -1.123 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.105 4.096 0.291 1.00 0.00 H new ATOM 381 N TRP A 24 5.044 0.261 -1.728 1.00 0.00 N ATOM 382 CA TRP A 24 4.955 -1.116 -1.296 1.00 0.00 C ATOM 383 C TRP A 24 6.334 -1.727 -1.132 1.00 0.00 C ATOM 384 O TRP A 24 7.345 -1.155 -1.540 1.00 0.00 O ATOM 385 CB TRP A 24 4.129 -1.905 -2.299 1.00 0.00 C ATOM 386 CG TRP A 24 4.365 -3.390 -2.332 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.253 -4.068 -3.112 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.671 -4.379 -1.574 1.00 0.00 C ATOM 389 NE1 TRP A 24 5.138 -5.420 -2.900 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.173 -5.635 -1.958 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.674 -4.322 -0.611 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.703 -6.824 -1.410 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.214 -5.501 -0.061 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.725 -6.737 -0.463 1.00 0.00 C ATOM 0 H TRP A 24 4.706 0.436 -2.674 1.00 0.00 H new ATOM 0 HA TRP A 24 4.466 -1.151 -0.322 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.074 -1.730 -2.087 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.324 -1.505 -3.294 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.948 -3.608 -3.799 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.683 -6.144 -3.369 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.266 -3.373 -0.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.097 -7.780 -1.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.444 -5.467 0.695 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.339 -7.641 -0.016 1.00 0.00 H new ATOM 405 N ASN A 25 6.349 -2.887 -0.514 1.00 0.00 N ATOM 406 CA ASN A 25 7.577 -3.617 -0.251 1.00 0.00 C ATOM 407 C ASN A 25 7.319 -5.111 -0.331 1.00 0.00 C ATOM 408 O ASN A 25 6.206 -5.534 -0.599 1.00 0.00 O ATOM 409 CB ASN A 25 8.126 -3.255 1.130 1.00 0.00 C ATOM 410 CG ASN A 25 9.639 -3.328 1.189 1.00 0.00 C ATOM 411 OD1 ASN A 25 10.157 -4.404 1.768 1.00 0.00 O flip ATOM 412 ND2 ASN A 25 10.333 -2.427 0.717 1.00 0.00 N flip ATOM 0 H ASN A 25 5.508 -3.356 -0.177 1.00 0.00 H new ATOM 0 HA ASN A 25 8.316 -3.342 -1.004 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.803 -2.248 1.393 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.703 -3.930 1.874 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.891 -1.618 0.281 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.350 -2.490 0.762 1.00 0.00 H new ATOM 419 N GLY A 26 8.347 -5.904 -0.104 1.00 0.00 N ATOM 420 CA GLY A 26 8.202 -7.346 -0.169 1.00 0.00 C ATOM 421 C GLY A 26 6.818 -7.855 0.221 1.00 0.00 C ATOM 422 O GLY A 26 6.350 -8.849 -0.333 1.00 0.00 O ATOM 0 H GLY A 26 9.286 -5.578 0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.426 -7.677 -1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.943 -7.804 0.486 1.00 0.00 H new ATOM 426 N PHE A 27 6.157 -7.190 1.172 1.00 0.00 N ATOM 427 CA PHE A 27 4.834 -7.617 1.604 1.00 0.00 C ATOM 428 C PHE A 27 4.108 -6.519 2.380 1.00 0.00 C ATOM 429 O PHE A 27 3.573 -6.776 3.458 1.00 0.00 O ATOM 430 CB PHE A 27 4.941 -8.877 2.466 1.00 0.00 C ATOM 431 CG PHE A 27 4.407 -10.109 1.793 1.00 0.00 C ATOM 432 CD1 PHE A 27 3.065 -10.207 1.463 1.00 0.00 C ATOM 433 CD2 PHE A 27 5.247 -11.170 1.490 1.00 0.00 C ATOM 434 CE1 PHE A 27 2.570 -11.339 0.842 1.00 0.00 C ATOM 435 CE2 PHE A 27 4.758 -12.304 0.870 1.00 0.00 C ATOM 436 CZ PHE A 27 3.418 -12.388 0.545 1.00 0.00 C ATOM 0 H PHE A 27 6.516 -6.363 1.650 1.00 0.00 H new ATOM 0 HA PHE A 27 4.252 -7.835 0.709 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.986 -9.040 2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.399 -8.717 3.398 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.398 -9.390 1.693 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.296 -11.109 1.742 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.522 -11.403 0.590 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.423 -13.124 0.640 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.034 -13.273 0.059 1.00 0.00 H new ATOM 446 N ASP A 28 4.086 -5.297 1.848 1.00 0.00 N ATOM 447 CA ASP A 28 3.413 -4.196 2.547 1.00 0.00 C ATOM 448 C ASP A 28 3.308 -2.961 1.675 1.00 0.00 C ATOM 449 O ASP A 28 4.204 -2.680 0.894 1.00 0.00 O ATOM 450 CB ASP A 28 4.170 -3.835 3.814 1.00 0.00 C ATOM 451 CG ASP A 28 3.810 -4.726 4.987 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.659 -4.642 5.466 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.680 -5.508 5.426 1.00 0.00 O ATOM 0 H ASP A 28 4.514 -5.045 0.957 1.00 0.00 H new ATOM 0 HA ASP A 28 2.408 -4.538 2.794 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.241 -3.906 3.625 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.961 -2.797 4.074 1.00 0.00 H new ATOM 458 N CYS A 29 2.205 -2.231 1.801 1.00 0.00 N ATOM 459 CA CYS A 29 1.991 -1.029 1.001 1.00 0.00 C ATOM 460 C CYS A 29 2.002 0.222 1.873 1.00 0.00 C ATOM 461 O CYS A 29 0.972 0.611 2.413 1.00 0.00 O ATOM 462 CB CYS A 29 0.658 -1.122 0.274 1.00 0.00 C ATOM 463 SG CYS A 29 0.796 -1.071 -1.536 1.00 0.00 S ATOM 0 H CYS A 29 1.447 -2.449 2.447 1.00 0.00 H new ATOM 0 HA CYS A 29 2.804 -0.957 0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.162 -2.048 0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.019 -0.302 0.602 1.00 0.00 H new ATOM 468 N LYS A 30 3.163 0.861 1.992 1.00 0.00 N ATOM 469 CA LYS A 30 3.282 2.082 2.797 1.00 0.00 C ATOM 470 C LYS A 30 4.550 2.836 2.460 1.00 0.00 C ATOM 471 O LYS A 30 5.419 2.339 1.763 1.00 0.00 O ATOM 472 CB LYS A 30 3.273 1.812 4.307 1.00 0.00 C ATOM 473 CG LYS A 30 2.606 0.522 4.726 1.00 0.00 C ATOM 474 CD LYS A 30 1.111 0.709 4.949 1.00 0.00 C ATOM 475 CE LYS A 30 0.345 -0.575 4.671 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.609 -0.902 5.767 1.00 0.00 N ATOM 0 H LYS A 30 4.030 0.560 1.547 1.00 0.00 H new ATOM 0 HA LYS A 30 2.404 2.678 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.303 1.803 4.664 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.770 2.641 4.805 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.768 -0.237 3.961 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.068 0.154 5.642 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.931 1.027 5.976 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.741 1.503 4.300 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.201 -0.476 3.733 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.049 -1.398 4.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.111 -1.784 5.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.086 -1.022 6.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.297 -0.129 5.871 1.00 0.00 H new ATOM 490 N SER A 31 4.646 4.044 2.963 1.00 0.00 N ATOM 491 CA SER A 31 5.815 4.872 2.708 1.00 0.00 C ATOM 492 C SER A 31 7.088 4.035 2.770 1.00 0.00 C ATOM 493 O SER A 31 7.082 2.919 3.291 1.00 0.00 O ATOM 494 CB SER A 31 5.889 6.026 3.710 1.00 0.00 C ATOM 495 OG SER A 31 5.689 5.564 5.035 1.00 0.00 O ATOM 0 H SER A 31 3.935 4.480 3.550 1.00 0.00 H new ATOM 0 HA SER A 31 5.723 5.291 1.706 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.860 6.515 3.635 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.135 6.774 3.465 1.00 0.00 H new ATOM 0 HG SER A 31 5.743 6.320 5.657 1.00 0.00 H new ATOM 501 N PRO A 32 8.199 4.557 2.233 1.00 0.00 N ATOM 502 CA PRO A 32 9.473 3.850 2.226 1.00 0.00 C ATOM 503 C PRO A 32 10.255 4.052 3.513 1.00 0.00 C ATOM 504 O PRO A 32 11.397 3.608 3.638 1.00 0.00 O ATOM 505 CB PRO A 32 10.194 4.472 1.035 1.00 0.00 C ATOM 506 CG PRO A 32 9.685 5.876 0.970 1.00 0.00 C ATOM 507 CD PRO A 32 8.302 5.877 1.586 1.00 0.00 C ATOM 0 HA PRO A 32 9.354 2.769 2.151 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.275 4.449 1.171 1.00 0.00 H new ATOM 0 HB3 PRO A 32 9.977 3.930 0.115 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.348 6.551 1.511 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.647 6.225 -0.062 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.187 6.685 2.308 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.528 6.012 0.830 1.00 0.00 H new ATOM 515 N PHE A 33 9.624 4.708 4.475 1.00 0.00 N ATOM 516 CA PHE A 33 10.244 4.952 5.764 1.00 0.00 C ATOM 517 C PHE A 33 9.797 3.896 6.769 1.00 0.00 C ATOM 518 O PHE A 33 10.354 3.784 7.861 1.00 0.00 O ATOM 519 CB PHE A 33 9.874 6.343 6.273 1.00 0.00 C ATOM 520 CG PHE A 33 9.578 7.327 5.177 1.00 0.00 C ATOM 521 CD1 PHE A 33 10.508 7.571 4.180 1.00 0.00 C ATOM 522 CD2 PHE A 33 8.370 8.005 5.144 1.00 0.00 C ATOM 523 CE1 PHE A 33 10.237 8.474 3.168 1.00 0.00 C ATOM 524 CE2 PHE A 33 8.094 8.909 4.135 1.00 0.00 C ATOM 525 CZ PHE A 33 9.029 9.143 3.146 1.00 0.00 C ATOM 0 H PHE A 33 8.679 5.081 4.385 1.00 0.00 H new ATOM 0 HA PHE A 33 11.326 4.895 5.647 1.00 0.00 H new ATOM 0 HB2 PHE A 33 9.002 6.263 6.923 1.00 0.00 H new ATOM 0 HB3 PHE A 33 10.692 6.727 6.883 1.00 0.00 H new ATOM 0 HD1 PHE A 33 11.454 7.051 4.193 1.00 0.00 H new ATOM 0 HD2 PHE A 33 7.636 7.825 5.915 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.970 8.656 2.396 1.00 0.00 H new ATOM 0 HE2 PHE A 33 7.149 9.431 4.120 1.00 0.00 H new ATOM 0 HZ PHE A 33 8.816 9.848 2.356 1.00 0.00 H new ATOM 535 N ALA A 34 8.781 3.124 6.387 1.00 0.00 N ATOM 536 CA ALA A 34 8.246 2.078 7.249 1.00 0.00 C ATOM 537 C ALA A 34 8.680 0.693 6.781 1.00 0.00 C ATOM 538 O ALA A 34 7.867 -0.227 6.702 1.00 0.00 O ATOM 539 CB ALA A 34 6.729 2.167 7.288 1.00 0.00 C ATOM 0 H ALA A 34 8.313 3.205 5.484 1.00 0.00 H new ATOM 0 HA ALA A 34 8.644 2.230 8.252 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.335 1.382 7.934 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.432 3.141 7.677 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.331 2.042 6.281 1.00 0.00 H new ATOM 545 N PHE A 35 9.965 0.550 6.479 1.00 0.00 N ATOM 546 CA PHE A 35 10.507 -0.727 6.024 1.00 0.00 C ATOM 547 C PHE A 35 12.022 -0.764 6.202 1.00 0.00 C ATOM 548 O PHE A 35 12.731 -1.423 5.442 1.00 0.00 O ATOM 549 CB PHE A 35 10.147 -0.972 4.555 1.00 0.00 C ATOM 550 CG PHE A 35 8.669 -1.049 4.302 1.00 0.00 C ATOM 551 CD1 PHE A 35 7.900 -2.042 4.890 1.00 0.00 C ATOM 552 CD2 PHE A 35 8.049 -0.128 3.475 1.00 0.00 C ATOM 553 CE1 PHE A 35 6.540 -2.113 4.655 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.689 -0.194 3.235 1.00 0.00 C ATOM 555 CZ PHE A 35 5.934 -1.188 3.827 1.00 0.00 C ATOM 0 H PHE A 35 10.652 1.302 6.541 1.00 0.00 H new ATOM 0 HA PHE A 35 10.065 -1.517 6.631 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.570 -0.171 3.948 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.612 -1.901 4.226 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.369 -2.767 5.538 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.635 0.652 3.011 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.951 -2.891 5.118 1.00 0.00 H new ATOM 0 HE2 PHE A 35 6.218 0.530 2.586 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.871 -1.242 3.643 1.00 0.00 H new