USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 373 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 Set 1.1: A 22 TYR OH : rot -168:sc= 0.0891 USER MOD Set 1.2: A 46 HIS : no HD1:sc= -0.068 X(o=0.021,f=-0.4) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -152:sc= -0.197 (180deg=-0.898) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00839) USER MOD Single : A 20 THR OG1 : rot -72:sc= 1.12 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 CYS SG : rot 84:sc= -0.456 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 79:sc= 0.653 USER MOD Single : A 34 CYS SG : rot 93:sc= -2.49 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 154:sc= -0.079 (180deg=-0.5) USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 10 7.774 10.392 2.265 1.00 0.00 N ATOM 89 CA LYS A 10 6.448 10.748 2.755 1.00 0.00 C ATOM 90 C LYS A 10 5.508 11.065 1.596 1.00 0.00 C ATOM 91 O LYS A 10 4.420 10.498 1.495 1.00 0.00 O ATOM 92 CB LYS A 10 6.535 11.949 3.698 1.00 0.00 C ATOM 93 CG LYS A 10 5.341 12.081 4.627 1.00 0.00 C ATOM 94 CD LYS A 10 5.134 13.521 5.069 1.00 0.00 C ATOM 95 CE LYS A 10 4.396 14.328 4.012 1.00 0.00 C ATOM 96 NZ LYS A 10 4.628 15.790 4.168 1.00 0.00 N ATOM 0 HA LYS A 10 6.048 9.894 3.302 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.442 11.866 4.296 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.626 12.859 3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.444 11.722 4.122 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.488 11.448 5.502 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.570 13.539 6.002 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.100 13.983 5.272 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.722 14.012 3.021 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.328 14.121 4.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.108 16.305 3.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.294 16.097 5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.645 15.991 4.080 1.00 0.00 H new ATOM 110 N GLU A 11 5.935 11.974 0.725 1.00 0.00 N ATOM 111 CA GLU A 11 5.130 12.365 -0.426 1.00 0.00 C ATOM 112 C GLU A 11 4.438 11.153 -1.043 1.00 0.00 C ATOM 113 O GLU A 11 3.209 11.089 -1.102 1.00 0.00 O ATOM 114 CB GLU A 11 6.003 13.056 -1.476 1.00 0.00 C ATOM 115 CG GLU A 11 5.256 14.085 -2.308 1.00 0.00 C ATOM 116 CD GLU A 11 6.186 14.968 -3.117 1.00 0.00 C ATOM 117 OE1 GLU A 11 7.179 14.441 -3.662 1.00 0.00 O ATOM 118 OE2 GLU A 11 5.921 16.185 -3.206 1.00 0.00 O ATOM 0 H GLU A 11 6.833 12.453 0.795 1.00 0.00 H new ATOM 0 HA GLU A 11 4.366 13.062 -0.082 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.840 13.544 -0.976 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.424 12.301 -2.140 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.570 13.573 -2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.650 14.708 -1.650 1.00 0.00 H new ATOM 125 N LEU A 12 5.234 10.194 -1.502 1.00 0.00 N ATOM 126 CA LEU A 12 4.699 8.984 -2.115 1.00 0.00 C ATOM 127 C LEU A 12 3.637 8.346 -1.225 1.00 0.00 C ATOM 128 O LEU A 12 2.592 7.906 -1.705 1.00 0.00 O ATOM 129 CB LEU A 12 5.825 7.984 -2.383 1.00 0.00 C ATOM 130 CG LEU A 12 6.599 8.177 -3.687 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.735 7.805 -4.882 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.090 9.613 -3.808 1.00 0.00 C ATOM 0 H LEU A 12 6.253 10.231 -1.461 1.00 0.00 H new ATOM 0 HA LEU A 12 4.234 9.261 -3.061 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.531 8.032 -1.554 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.400 6.980 -2.381 1.00 0.00 H new ATOM 0 HG LEU A 12 7.466 7.517 -3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.303 7.949 -5.801 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.433 6.761 -4.802 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.848 8.438 -4.901 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.639 9.732 -4.742 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.237 10.291 -3.799 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.746 9.845 -2.969 1.00 0.00 H new ATOM 144 N LEU A 13 3.912 8.300 0.074 1.00 0.00 N ATOM 145 CA LEU A 13 2.979 7.718 1.033 1.00 0.00 C ATOM 146 C LEU A 13 1.684 8.521 1.088 1.00 0.00 C ATOM 147 O LEU A 13 0.593 7.954 1.154 1.00 0.00 O ATOM 148 CB LEU A 13 3.616 7.659 2.422 1.00 0.00 C ATOM 149 CG LEU A 13 2.666 7.369 3.584 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.499 5.869 3.776 1.00 0.00 C ATOM 151 CD2 LEU A 13 3.174 8.018 4.863 1.00 0.00 C ATOM 0 H LEU A 13 4.773 8.658 0.487 1.00 0.00 H new ATOM 0 HA LEU A 13 2.743 6.706 0.705 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.391 6.892 2.412 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.112 8.611 2.613 1.00 0.00 H new ATOM 0 HG LEU A 13 1.691 7.795 3.346 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.819 5.682 4.607 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.089 5.429 2.867 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.468 5.420 3.992 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.485 7.801 5.679 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.160 7.622 5.105 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.241 9.097 4.722 1.00 0.00 H new ATOM 163 N MET A 14 1.811 9.843 1.060 1.00 0.00 N ATOM 164 CA MET A 14 0.650 10.724 1.104 1.00 0.00 C ATOM 165 C MET A 14 -0.246 10.503 -0.111 1.00 0.00 C ATOM 166 O MET A 14 -1.472 10.511 -0.001 1.00 0.00 O ATOM 167 CB MET A 14 1.094 12.186 1.165 1.00 0.00 C ATOM 168 CG MET A 14 1.763 12.564 2.477 1.00 0.00 C ATOM 169 SD MET A 14 0.575 12.983 3.767 1.00 0.00 S ATOM 170 CE MET A 14 -0.152 14.471 3.087 1.00 0.00 C ATOM 0 H MET A 14 2.707 10.328 1.007 1.00 0.00 H new ATOM 0 HA MET A 14 0.080 10.488 2.002 1.00 0.00 H new ATOM 0 HB2 MET A 14 1.785 12.382 0.345 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.226 12.827 1.011 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.384 11.735 2.816 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.427 13.412 2.311 1.00 0.00 H new ATOM 0 HE1 MET A 14 -0.502 15.109 3.899 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.595 15.006 2.501 1.00 0.00 H new ATOM 0 HE3 MET A 14 -0.993 14.205 2.446 1.00 0.00 H new ATOM 180 N LYS A 15 0.374 10.306 -1.270 1.00 0.00 N ATOM 181 CA LYS A 15 -0.366 10.081 -2.506 1.00 0.00 C ATOM 182 C LYS A 15 -1.045 8.715 -2.493 1.00 0.00 C ATOM 183 O LYS A 15 -2.212 8.587 -2.867 1.00 0.00 O ATOM 184 CB LYS A 15 0.570 10.186 -3.711 1.00 0.00 C ATOM 185 CG LYS A 15 0.712 11.599 -4.251 1.00 0.00 C ATOM 186 CD LYS A 15 1.767 11.677 -5.341 1.00 0.00 C ATOM 187 CE LYS A 15 3.171 11.572 -4.767 1.00 0.00 C ATOM 188 NZ LYS A 15 4.211 11.611 -5.832 1.00 0.00 N ATOM 0 H LYS A 15 1.388 10.298 -1.379 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.136 10.849 -2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.555 9.813 -3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.200 9.538 -4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.246 11.936 -4.646 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.977 12.275 -3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.607 10.875 -6.062 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.664 12.618 -5.882 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.339 12.390 -4.066 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.264 10.644 -4.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.154 11.537 -5.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.067 10.816 -6.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.139 12.507 -6.354 1.00 0.00 H new ATOM 202 N LEU A 16 -0.309 7.698 -2.060 1.00 0.00 N ATOM 203 CA LEU A 16 -0.841 6.341 -1.997 1.00 0.00 C ATOM 204 C LEU A 16 -1.920 6.228 -0.925 1.00 0.00 C ATOM 205 O LEU A 16 -2.853 5.436 -1.051 1.00 0.00 O ATOM 206 CB LEU A 16 0.284 5.344 -1.713 1.00 0.00 C ATOM 207 CG LEU A 16 -0.094 3.865 -1.795 1.00 0.00 C ATOM 208 CD1 LEU A 16 -0.487 3.493 -3.216 1.00 0.00 C ATOM 209 CD2 LEU A 16 1.057 2.993 -1.313 1.00 0.00 C ATOM 0 H LEU A 16 0.658 7.787 -1.747 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.289 6.108 -2.963 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.094 5.531 -2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.676 5.544 -0.716 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.952 3.692 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.753 2.437 -3.255 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.342 4.094 -3.526 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.351 3.681 -3.887 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.770 1.943 -1.378 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.933 3.169 -1.937 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.293 3.241 -0.278 1.00 0.00 H new ATOM 221 N ARG A 17 -1.785 7.027 0.129 1.00 0.00 N ATOM 222 CA ARG A 17 -2.749 7.017 1.222 1.00 0.00 C ATOM 223 C ARG A 17 -4.128 7.452 0.736 1.00 0.00 C ATOM 224 O ARG A 17 -5.149 6.943 1.198 1.00 0.00 O ATOM 225 CB ARG A 17 -2.281 7.938 2.351 1.00 0.00 C ATOM 226 CG ARG A 17 -3.327 8.156 3.432 1.00 0.00 C ATOM 227 CD ARG A 17 -3.227 7.103 4.524 1.00 0.00 C ATOM 228 NE ARG A 17 -4.502 6.900 5.207 1.00 0.00 N ATOM 229 CZ ARG A 17 -5.000 7.748 6.100 1.00 0.00 C ATOM 230 NH1 ARG A 17 -4.334 8.850 6.417 1.00 0.00 N ATOM 231 NH2 ARG A 17 -6.167 7.495 6.679 1.00 0.00 N ATOM 0 H ARG A 17 -1.018 7.689 0.249 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.821 5.997 1.599 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.384 7.516 2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.001 8.903 1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.200 9.147 3.868 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.322 8.128 2.988 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.895 6.160 4.089 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.471 7.404 5.249 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.039 6.061 4.986 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.437 9.049 5.975 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.719 9.499 7.103 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.683 6.648 6.439 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.548 8.147 7.365 1.00 0.00 H new ATOM 245 N ARG A 18 -4.150 8.395 -0.200 1.00 0.00 N ATOM 246 CA ARG A 18 -5.403 8.899 -0.748 1.00 0.00 C ATOM 247 C ARG A 18 -5.867 8.042 -1.922 1.00 0.00 C ATOM 248 O ARG A 18 -7.062 7.800 -2.094 1.00 0.00 O ATOM 249 CB ARG A 18 -5.240 10.353 -1.197 1.00 0.00 C ATOM 250 CG ARG A 18 -4.175 10.545 -2.264 1.00 0.00 C ATOM 251 CD ARG A 18 -4.145 11.979 -2.769 1.00 0.00 C ATOM 252 NE ARG A 18 -3.595 12.897 -1.775 1.00 0.00 N ATOM 253 CZ ARG A 18 -3.685 14.219 -1.868 1.00 0.00 C ATOM 254 NH1 ARG A 18 -4.300 14.775 -2.903 1.00 0.00 N ATOM 255 NH2 ARG A 18 -3.159 14.989 -0.923 1.00 0.00 N ATOM 0 H ARG A 18 -3.314 8.825 -0.595 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.159 8.850 0.036 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.194 10.716 -1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.989 10.966 -0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.199 10.281 -1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.367 9.869 -3.097 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.548 12.030 -3.680 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.155 12.292 -3.032 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.116 12.502 -0.966 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.706 14.187 -3.631 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.367 15.791 -2.971 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.685 14.565 -0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.228 16.004 -0.995 1.00 0.00 H new ATOM 269 N LYS A 19 -4.914 7.586 -2.727 1.00 0.00 N ATOM 270 CA LYS A 19 -5.223 6.755 -3.885 1.00 0.00 C ATOM 271 C LYS A 19 -5.928 5.470 -3.460 1.00 0.00 C ATOM 272 O LYS A 19 -6.882 5.031 -4.103 1.00 0.00 O ATOM 273 CB LYS A 19 -3.943 6.416 -4.652 1.00 0.00 C ATOM 274 CG LYS A 19 -3.485 7.521 -5.589 1.00 0.00 C ATOM 275 CD LYS A 19 -2.613 6.977 -6.708 1.00 0.00 C ATOM 276 CE LYS A 19 -1.613 8.016 -7.190 1.00 0.00 C ATOM 277 NZ LYS A 19 -2.289 9.203 -7.785 1.00 0.00 N ATOM 0 H LYS A 19 -3.920 7.778 -2.599 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.892 7.318 -4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.147 6.203 -3.938 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.105 5.506 -5.229 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.354 8.022 -6.015 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.930 8.271 -5.025 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.080 6.093 -6.358 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.242 6.662 -7.541 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.989 8.334 -6.355 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.951 7.567 -7.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.573 9.865 -8.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.904 8.897 -8.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.862 9.677 -7.058 1.00 0.00 H new ATOM 291 N THR A 20 -5.453 4.872 -2.372 1.00 0.00 N ATOM 292 CA THR A 20 -6.038 3.639 -1.861 1.00 0.00 C ATOM 293 C THR A 20 -6.978 3.918 -0.694 1.00 0.00 C ATOM 294 O THR A 20 -8.109 3.436 -0.666 1.00 0.00 O ATOM 295 CB THR A 20 -4.950 2.648 -1.404 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.148 3.241 -0.377 1.00 0.00 O ATOM 297 CG2 THR A 20 -4.066 2.239 -2.573 1.00 0.00 C ATOM 0 H THR A 20 -4.665 5.222 -1.828 1.00 0.00 H new ATOM 0 HA THR A 20 -6.603 3.194 -2.680 1.00 0.00 H new ATOM 0 HB THR A 20 -5.441 1.758 -1.012 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.578 3.936 -0.768 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.305 1.539 -2.227 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.675 1.762 -3.340 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.583 3.122 -2.990 1.00 0.00 H new ATOM 305 N GLY A 21 -6.501 4.700 0.270 1.00 0.00 N ATOM 306 CA GLY A 21 -7.312 5.030 1.427 1.00 0.00 C ATOM 307 C GLY A 21 -6.823 4.352 2.691 1.00 0.00 C ATOM 308 O GLY A 21 -6.976 4.886 3.790 1.00 0.00 O ATOM 0 H GLY A 21 -5.567 5.111 0.270 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.308 6.110 1.573 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.345 4.738 1.238 1.00 0.00 H new ATOM 312 N TYR A 22 -6.236 3.170 2.536 1.00 0.00 N ATOM 313 CA TYR A 22 -5.726 2.415 3.675 1.00 0.00 C ATOM 314 C TYR A 22 -4.832 3.287 4.551 1.00 0.00 C ATOM 315 O TYR A 22 -4.070 4.115 4.050 1.00 0.00 O ATOM 316 CB TYR A 22 -4.949 1.189 3.194 1.00 0.00 C ATOM 317 CG TYR A 22 -5.808 0.169 2.481 1.00 0.00 C ATOM 318 CD1 TYR A 22 -6.736 -0.595 3.177 1.00 0.00 C ATOM 319 CD2 TYR A 22 -5.691 -0.030 1.111 1.00 0.00 C ATOM 320 CE1 TYR A 22 -7.522 -1.529 2.530 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.474 -0.960 0.455 1.00 0.00 C ATOM 322 CZ TYR A 22 -7.387 -1.707 1.169 1.00 0.00 C ATOM 323 OH TYR A 22 -8.169 -2.635 0.520 1.00 0.00 O ATOM 0 H TYR A 22 -6.102 2.714 1.633 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.577 2.086 4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.153 1.514 2.524 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.470 0.714 4.050 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.845 -0.457 4.243 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.976 0.552 0.549 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.238 -2.116 3.086 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.372 -1.101 -0.611 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.826 -2.775 -0.387 1.00 0.00 H new ATOM 333 N SER A 23 -4.930 3.095 5.862 1.00 0.00 N ATOM 334 CA SER A 23 -4.133 3.865 6.810 1.00 0.00 C ATOM 335 C SER A 23 -2.681 3.957 6.349 1.00 0.00 C ATOM 336 O SER A 23 -2.205 3.117 5.586 1.00 0.00 O ATOM 337 CB SER A 23 -4.199 3.229 8.200 1.00 0.00 C ATOM 338 OG SER A 23 -4.007 4.199 9.214 1.00 0.00 O ATOM 0 H SER A 23 -5.554 2.412 6.293 1.00 0.00 H new ATOM 0 HA SER A 23 -4.546 4.873 6.860 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.165 2.743 8.336 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.438 2.454 8.285 1.00 0.00 H new ATOM 0 HG SER A 23 -4.055 3.768 10.093 1.00 0.00 H new ATOM 344 N PHE A 24 -1.982 4.986 6.819 1.00 0.00 N ATOM 345 CA PHE A 24 -0.585 5.190 6.455 1.00 0.00 C ATOM 346 C PHE A 24 0.229 3.921 6.687 1.00 0.00 C ATOM 347 O PHE A 24 0.810 3.363 5.756 1.00 0.00 O ATOM 348 CB PHE A 24 0.010 6.346 7.263 1.00 0.00 C ATOM 349 CG PHE A 24 -0.446 7.699 6.798 1.00 0.00 C ATOM 350 CD1 PHE A 24 -0.181 8.128 5.507 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.138 8.543 7.651 1.00 0.00 C ATOM 352 CE1 PHE A 24 -0.599 9.373 5.076 1.00 0.00 C ATOM 353 CE2 PHE A 24 -1.559 9.788 7.226 1.00 0.00 C ATOM 354 CZ PHE A 24 -1.289 10.204 5.937 1.00 0.00 C ATOM 0 H PHE A 24 -2.360 5.691 7.452 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.544 5.437 5.394 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.259 6.222 8.312 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.097 6.298 7.204 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.358 7.482 4.830 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.351 8.224 8.661 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.386 9.696 4.067 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.099 10.436 7.901 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.617 11.177 5.603 1.00 0.00 H new ATOM 364 N VAL A 25 0.266 3.469 7.937 1.00 0.00 N ATOM 365 CA VAL A 25 1.008 2.265 8.293 1.00 0.00 C ATOM 366 C VAL A 25 0.939 1.227 7.178 1.00 0.00 C ATOM 367 O VAL A 25 1.965 0.739 6.707 1.00 0.00 O ATOM 368 CB VAL A 25 0.473 1.640 9.595 1.00 0.00 C ATOM 369 CG1 VAL A 25 1.243 0.374 9.936 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.548 2.643 10.736 1.00 0.00 C ATOM 0 H VAL A 25 -0.209 3.918 8.720 1.00 0.00 H new ATOM 0 HA VAL A 25 2.045 2.565 8.442 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.573 1.371 9.446 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.851 -0.053 10.859 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.133 -0.348 9.127 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.298 0.614 10.067 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.166 2.185 11.649 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.584 2.945 10.888 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.053 3.519 10.491 1.00 0.00 H new ATOM 380 N ASN A 26 -0.279 0.896 6.761 1.00 0.00 N ATOM 381 CA ASN A 26 -0.482 -0.085 5.701 1.00 0.00 C ATOM 382 C ASN A 26 0.250 0.329 4.428 1.00 0.00 C ATOM 383 O ASN A 26 0.992 -0.460 3.842 1.00 0.00 O ATOM 384 CB ASN A 26 -1.976 -0.251 5.411 1.00 0.00 C ATOM 385 CG ASN A 26 -2.630 -1.273 6.321 1.00 0.00 C ATOM 386 OD1 ASN A 26 -2.985 -0.970 7.460 1.00 0.00 O ATOM 387 ND2 ASN A 26 -2.793 -2.492 5.820 1.00 0.00 N ATOM 0 H ASN A 26 -1.139 1.292 7.140 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.075 -1.038 6.040 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.476 0.710 5.530 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.111 -0.554 4.373 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.228 -3.222 6.385 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.484 -2.699 4.870 1.00 0.00 H new ATOM 394 N CYS A 27 0.038 1.572 4.008 1.00 0.00 N ATOM 395 CA CYS A 27 0.678 2.091 2.805 1.00 0.00 C ATOM 396 C CYS A 27 2.197 2.002 2.915 1.00 0.00 C ATOM 397 O CYS A 27 2.850 1.326 2.119 1.00 0.00 O ATOM 398 CB CYS A 27 0.257 3.542 2.564 1.00 0.00 C ATOM 399 SG CYS A 27 -1.505 3.750 2.216 1.00 0.00 S ATOM 0 H CYS A 27 -0.572 2.238 4.483 1.00 0.00 H new ATOM 0 HA CYS A 27 0.357 1.481 1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.516 4.135 3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.831 3.942 1.728 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.164 3.815 3.335 1.00 0.00 H new ATOM 405 N LYS A 28 2.755 2.690 3.906 1.00 0.00 N ATOM 406 CA LYS A 28 4.197 2.689 4.121 1.00 0.00 C ATOM 407 C LYS A 28 4.778 1.294 3.913 1.00 0.00 C ATOM 408 O LYS A 28 5.759 1.121 3.189 1.00 0.00 O ATOM 409 CB LYS A 28 4.522 3.183 5.533 1.00 0.00 C ATOM 410 CG LYS A 28 5.924 3.753 5.669 1.00 0.00 C ATOM 411 CD LYS A 28 6.288 3.995 7.125 1.00 0.00 C ATOM 412 CE LYS A 28 7.612 4.733 7.253 1.00 0.00 C ATOM 413 NZ LYS A 28 8.206 4.574 8.609 1.00 0.00 N ATOM 0 H LYS A 28 2.230 3.255 4.573 1.00 0.00 H new ATOM 0 HA LYS A 28 4.648 3.363 3.393 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.799 3.947 5.817 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.405 2.357 6.234 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.642 3.065 5.223 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.993 4.689 5.115 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.500 4.573 7.607 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.350 3.041 7.649 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.310 4.359 6.504 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.459 5.792 7.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.107 5.091 8.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.551 4.954 9.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.376 3.565 8.798 1.00 0.00 H new ATOM 427 N LYS A 29 4.165 0.302 4.550 1.00 0.00 N ATOM 428 CA LYS A 29 4.619 -1.078 4.432 1.00 0.00 C ATOM 429 C LYS A 29 4.603 -1.535 2.977 1.00 0.00 C ATOM 430 O LYS A 29 5.532 -2.197 2.514 1.00 0.00 O ATOM 431 CB LYS A 29 3.736 -2.001 5.276 1.00 0.00 C ATOM 432 CG LYS A 29 4.453 -3.247 5.767 1.00 0.00 C ATOM 433 CD LYS A 29 3.516 -4.163 6.536 1.00 0.00 C ATOM 434 CE LYS A 29 3.402 -3.746 7.994 1.00 0.00 C ATOM 435 NZ LYS A 29 2.788 -4.815 8.830 1.00 0.00 N ATOM 0 H LYS A 29 3.352 0.428 5.153 1.00 0.00 H new ATOM 0 HA LYS A 29 5.644 -1.129 4.799 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.361 -1.445 6.135 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.869 -2.299 4.687 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.873 -3.785 4.917 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.288 -2.959 6.406 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.529 -4.147 6.074 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.879 -5.189 6.477 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.392 -3.506 8.381 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.802 -2.839 8.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.728 -4.492 9.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.833 -5.027 8.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.374 -5.673 8.781 1.00 0.00 H new ATOM 449 N ALA A 30 3.544 -1.175 2.260 1.00 0.00 N ATOM 450 CA ALA A 30 3.409 -1.544 0.856 1.00 0.00 C ATOM 451 C ALA A 30 4.498 -0.892 0.011 1.00 0.00 C ATOM 452 O ALA A 30 5.202 -1.568 -0.742 1.00 0.00 O ATOM 453 CB ALA A 30 2.033 -1.156 0.338 1.00 0.00 C ATOM 0 H ALA A 30 2.766 -0.628 2.628 1.00 0.00 H new ATOM 0 HA ALA A 30 3.522 -2.625 0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.947 -1.438 -0.711 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.267 -1.673 0.917 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.897 -0.079 0.437 1.00 0.00 H new ATOM 459 N LEU A 31 4.632 0.423 0.138 1.00 0.00 N ATOM 460 CA LEU A 31 5.635 1.167 -0.616 1.00 0.00 C ATOM 461 C LEU A 31 7.028 0.589 -0.385 1.00 0.00 C ATOM 462 O LEU A 31 7.840 0.514 -1.307 1.00 0.00 O ATOM 463 CB LEU A 31 5.611 2.643 -0.217 1.00 0.00 C ATOM 464 CG LEU A 31 4.538 3.502 -0.887 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.363 4.816 -0.143 1.00 0.00 C ATOM 466 CD2 LEU A 31 4.892 3.755 -2.345 1.00 0.00 C ATOM 0 H LEU A 31 4.058 0.997 0.756 1.00 0.00 H new ATOM 0 HA LEU A 31 5.396 1.080 -1.676 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.475 2.705 0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.586 3.075 -0.441 1.00 0.00 H new ATOM 0 HG LEU A 31 3.592 2.961 -0.852 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.595 5.413 -0.635 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.063 4.615 0.885 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.305 5.364 -0.145 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.118 4.368 -2.806 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.848 4.275 -2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.964 2.804 -2.872 1.00 0.00 H new ATOM 478 N GLU A 32 7.296 0.181 0.852 1.00 0.00 N ATOM 479 CA GLU A 32 8.591 -0.392 1.202 1.00 0.00 C ATOM 480 C GLU A 32 8.742 -1.794 0.620 1.00 0.00 C ATOM 481 O GLU A 32 9.640 -2.053 -0.182 1.00 0.00 O ATOM 482 CB GLU A 32 8.758 -0.439 2.723 1.00 0.00 C ATOM 483 CG GLU A 32 9.104 0.906 3.339 1.00 0.00 C ATOM 484 CD GLU A 32 10.551 1.297 3.111 1.00 0.00 C ATOM 485 OE1 GLU A 32 11.429 0.418 3.237 1.00 0.00 O ATOM 486 OE2 GLU A 32 10.806 2.481 2.807 1.00 0.00 O ATOM 0 H GLU A 32 6.635 0.236 1.627 1.00 0.00 H new ATOM 0 HA GLU A 32 9.367 0.244 0.777 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.835 -0.807 3.170 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.541 -1.155 2.972 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.454 1.673 2.918 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.905 0.873 4.410 1.00 0.00 H new ATOM 493 N THR A 33 7.856 -2.697 1.029 1.00 0.00 N ATOM 494 CA THR A 33 7.890 -4.073 0.550 1.00 0.00 C ATOM 495 C THR A 33 7.949 -4.124 -0.972 1.00 0.00 C ATOM 496 O THR A 33 8.601 -4.996 -1.549 1.00 0.00 O ATOM 497 CB THR A 33 6.660 -4.866 1.031 1.00 0.00 C ATOM 498 OG1 THR A 33 6.603 -4.860 2.462 1.00 0.00 O ATOM 499 CG2 THR A 33 6.710 -6.301 0.527 1.00 0.00 C ATOM 0 H THR A 33 7.106 -2.500 1.691 1.00 0.00 H new ATOM 0 HA THR A 33 8.791 -4.528 0.962 1.00 0.00 H new ATOM 0 HB THR A 33 5.767 -4.387 0.630 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.248 -4.001 2.772 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.831 -6.841 0.879 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.725 -6.304 -0.563 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.610 -6.788 0.903 1.00 0.00 H new ATOM 507 N CYS A 34 7.266 -3.186 -1.618 1.00 0.00 N ATOM 508 CA CYS A 34 7.242 -3.124 -3.075 1.00 0.00 C ATOM 509 C CYS A 34 8.490 -2.431 -3.611 1.00 0.00 C ATOM 510 O CYS A 34 9.143 -2.927 -4.529 1.00 0.00 O ATOM 511 CB CYS A 34 5.990 -2.388 -3.554 1.00 0.00 C ATOM 512 SG CYS A 34 4.513 -3.428 -3.647 1.00 0.00 S ATOM 0 H CYS A 34 6.721 -2.458 -1.156 1.00 0.00 H new ATOM 0 HA CYS A 34 7.223 -4.145 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.792 -1.554 -2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.185 -1.964 -4.539 1.00 0.00 H new ATOM 0 HG CYS A 34 3.851 -3.342 -2.532 1.00 0.00 H new ATOM 518 N GLY A 35 8.815 -1.278 -3.033 1.00 0.00 N ATOM 519 CA GLY A 35 9.983 -0.534 -3.467 1.00 0.00 C ATOM 520 C GLY A 35 9.620 0.773 -4.142 1.00 0.00 C ATOM 521 O GLY A 35 9.864 0.954 -5.334 1.00 0.00 O ATOM 0 H GLY A 35 8.290 -0.846 -2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.620 -0.330 -2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.564 -1.146 -4.156 1.00 0.00 H new ATOM 525 N GLY A 36 9.032 1.689 -3.377 1.00 0.00 N ATOM 526 CA GLY A 36 8.642 2.974 -3.926 1.00 0.00 C ATOM 527 C GLY A 36 7.987 2.849 -5.288 1.00 0.00 C ATOM 528 O GLY A 36 8.282 3.621 -6.200 1.00 0.00 O ATOM 0 H GLY A 36 8.819 1.563 -2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.953 3.465 -3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.521 3.613 -4.007 1.00 0.00 H new ATOM 532 N ASP A 37 7.097 1.872 -5.426 1.00 0.00 N ATOM 533 CA ASP A 37 6.399 1.647 -6.686 1.00 0.00 C ATOM 534 C ASP A 37 4.895 1.834 -6.515 1.00 0.00 C ATOM 535 O ASP A 37 4.141 0.862 -6.448 1.00 0.00 O ATOM 536 CB ASP A 37 6.694 0.242 -7.213 1.00 0.00 C ATOM 537 CG ASP A 37 7.980 0.181 -8.013 1.00 0.00 C ATOM 538 OD1 ASP A 37 9.055 0.030 -7.396 1.00 0.00 O ATOM 539 OD2 ASP A 37 7.913 0.286 -9.256 1.00 0.00 O ATOM 0 H ASP A 37 6.842 1.224 -4.681 1.00 0.00 H new ATOM 0 HA ASP A 37 6.758 2.380 -7.408 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.758 -0.451 -6.374 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.865 -0.090 -7.838 1.00 0.00 H new ATOM 544 N LEU A 38 4.464 3.088 -6.443 1.00 0.00 N ATOM 545 CA LEU A 38 3.049 3.404 -6.278 1.00 0.00 C ATOM 546 C LEU A 38 2.176 2.387 -7.007 1.00 0.00 C ATOM 547 O LEU A 38 1.197 1.885 -6.455 1.00 0.00 O ATOM 548 CB LEU A 38 2.756 4.811 -6.800 1.00 0.00 C ATOM 549 CG LEU A 38 3.315 5.966 -5.967 1.00 0.00 C ATOM 550 CD1 LEU A 38 2.482 7.222 -6.168 1.00 0.00 C ATOM 551 CD2 LEU A 38 3.365 5.586 -4.495 1.00 0.00 C ATOM 0 H LEU A 38 5.074 3.904 -6.496 1.00 0.00 H new ATOM 0 HA LEU A 38 2.814 3.362 -5.214 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.155 4.892 -7.811 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.675 4.932 -6.873 1.00 0.00 H new ATOM 0 HG LEU A 38 4.331 6.172 -6.303 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.895 8.032 -5.567 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.499 7.505 -7.220 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.454 7.030 -5.860 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.765 6.419 -3.917 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.360 5.352 -4.145 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.006 4.714 -4.366 1.00 0.00 H new ATOM 563 N LYS A 39 2.540 2.085 -8.249 1.00 0.00 N ATOM 564 CA LYS A 39 1.793 1.125 -9.053 1.00 0.00 C ATOM 565 C LYS A 39 1.631 -0.197 -8.311 1.00 0.00 C ATOM 566 O LYS A 39 0.514 -0.625 -8.023 1.00 0.00 O ATOM 567 CB LYS A 39 2.500 0.890 -10.390 1.00 0.00 C ATOM 568 CG LYS A 39 1.850 -0.188 -11.240 1.00 0.00 C ATOM 569 CD LYS A 39 2.420 -0.207 -12.648 1.00 0.00 C ATOM 570 CE LYS A 39 1.846 -1.354 -13.466 1.00 0.00 C ATOM 571 NZ LYS A 39 2.713 -1.696 -14.627 1.00 0.00 N ATOM 0 H LYS A 39 3.348 2.491 -8.721 1.00 0.00 H new ATOM 0 HA LYS A 39 0.802 1.539 -9.241 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.516 1.824 -10.952 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.537 0.615 -10.200 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.000 -1.161 -10.773 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.774 -0.018 -11.284 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.202 0.739 -13.143 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.505 -0.299 -12.601 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.729 -2.231 -12.829 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.852 -1.084 -13.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.287 -2.482 -15.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.804 -0.867 -15.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.654 -1.978 -14.286 1.00 0.00 H new ATOM 585 N GLN A 40 2.754 -0.839 -8.004 1.00 0.00 N ATOM 586 CA GLN A 40 2.736 -2.113 -7.295 1.00 0.00 C ATOM 587 C GLN A 40 2.078 -1.965 -5.927 1.00 0.00 C ATOM 588 O GLN A 40 1.201 -2.747 -5.561 1.00 0.00 O ATOM 589 CB GLN A 40 4.158 -2.652 -7.134 1.00 0.00 C ATOM 590 CG GLN A 40 4.605 -3.541 -8.283 1.00 0.00 C ATOM 591 CD GLN A 40 4.278 -5.003 -8.052 1.00 0.00 C ATOM 592 OE1 GLN A 40 2.998 -5.345 -8.148 1.00 0.00 O flip ATOM 593 NE2 GLN A 40 5.164 -5.816 -7.790 1.00 0.00 N flip ATOM 0 H GLN A 40 3.687 -0.498 -8.235 1.00 0.00 H new ATOM 0 HA GLN A 40 2.152 -2.820 -7.885 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.848 -1.813 -7.045 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.221 -3.216 -6.203 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.126 -3.207 -9.203 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.680 -3.431 -8.425 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.135 -5.509 -7.726 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.928 -6.796 -7.637 1.00 0.00 H new ATOM 602 N ALA A 41 2.508 -0.957 -5.175 1.00 0.00 N ATOM 603 CA ALA A 41 1.959 -0.705 -3.848 1.00 0.00 C ATOM 604 C ALA A 41 0.479 -1.068 -3.788 1.00 0.00 C ATOM 605 O ALA A 41 0.028 -1.715 -2.844 1.00 0.00 O ATOM 606 CB ALA A 41 2.164 0.751 -3.460 1.00 0.00 C ATOM 0 H ALA A 41 3.235 -0.302 -5.462 1.00 0.00 H new ATOM 0 HA ALA A 41 2.490 -1.337 -3.136 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.749 0.925 -2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.230 0.979 -3.453 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.660 1.394 -4.181 1.00 0.00 H new ATOM 612 N GLU A 42 -0.270 -0.645 -4.801 1.00 0.00 N ATOM 613 CA GLU A 42 -1.700 -0.925 -4.861 1.00 0.00 C ATOM 614 C GLU A 42 -1.957 -2.425 -4.973 1.00 0.00 C ATOM 615 O GLU A 42 -2.589 -3.024 -4.101 1.00 0.00 O ATOM 616 CB GLU A 42 -2.335 -0.199 -6.049 1.00 0.00 C ATOM 617 CG GLU A 42 -3.758 -0.643 -6.344 1.00 0.00 C ATOM 618 CD GLU A 42 -3.812 -1.923 -7.156 1.00 0.00 C ATOM 619 OE1 GLU A 42 -3.535 -1.865 -8.373 1.00 0.00 O ATOM 620 OE2 GLU A 42 -4.132 -2.981 -6.576 1.00 0.00 O ATOM 0 H GLU A 42 0.089 -0.108 -5.590 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.153 -0.564 -3.938 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.331 0.873 -5.853 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.721 -0.363 -6.935 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.291 -0.790 -5.405 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.277 0.148 -6.885 1.00 0.00 H new ATOM 627 N ILE A 43 -1.463 -3.026 -6.050 1.00 0.00 N ATOM 628 CA ILE A 43 -1.638 -4.455 -6.275 1.00 0.00 C ATOM 629 C ILE A 43 -1.242 -5.259 -5.041 1.00 0.00 C ATOM 630 O ILE A 43 -1.871 -6.265 -4.716 1.00 0.00 O ATOM 631 CB ILE A 43 -0.809 -4.941 -7.479 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.229 -4.198 -8.749 1.00 0.00 C ATOM 633 CG2 ILE A 43 -0.969 -6.443 -7.660 1.00 0.00 C ATOM 634 CD1 ILE A 43 -0.179 -4.221 -9.837 1.00 0.00 C ATOM 0 H ILE A 43 -0.938 -2.545 -6.781 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.696 -4.614 -6.485 1.00 0.00 H new ATOM 0 HB ILE A 43 0.243 -4.728 -7.287 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.148 -4.641 -9.133 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.456 -3.162 -8.496 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.377 -6.772 -8.515 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.625 -6.956 -6.762 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.019 -6.679 -7.833 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.545 -3.676 -10.707 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.734 -3.751 -9.471 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.031 -5.253 -10.118 1.00 0.00 H new ATOM 646 N TRP A 44 -0.196 -4.806 -4.359 1.00 0.00 N ATOM 647 CA TRP A 44 0.283 -5.482 -3.159 1.00 0.00 C ATOM 648 C TRP A 44 -0.722 -5.349 -2.020 1.00 0.00 C ATOM 649 O TRP A 44 -1.167 -6.347 -1.451 1.00 0.00 O ATOM 650 CB TRP A 44 1.635 -4.909 -2.731 1.00 0.00 C ATOM 651 CG TRP A 44 2.262 -5.653 -1.591 1.00 0.00 C ATOM 652 CD1 TRP A 44 3.075 -6.748 -1.674 1.00 0.00 C ATOM 653 CD2 TRP A 44 2.125 -5.358 -0.197 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.451 -7.150 -0.415 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.883 -6.313 0.508 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.438 -4.378 0.525 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.970 -6.316 1.898 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.525 -4.382 1.904 1.00 0.00 C ATOM 659 CH2 TRP A 44 2.287 -5.346 2.579 1.00 0.00 C ATOM 0 H TRP A 44 0.336 -3.975 -4.616 1.00 0.00 H new ATOM 0 HA TRP A 44 0.402 -6.540 -3.392 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.314 -4.925 -3.583 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.505 -3.865 -2.446 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.377 -7.227 -2.594 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.055 -7.944 -0.202 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.849 -3.631 0.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.556 -7.058 2.420 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.997 -3.630 2.471 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.336 -5.322 3.658 1.00 0.00 H new ATOM 670 N LEU A 45 -1.077 -4.111 -1.692 1.00 0.00 N ATOM 671 CA LEU A 45 -2.031 -3.848 -0.621 1.00 0.00 C ATOM 672 C LEU A 45 -3.299 -4.676 -0.804 1.00 0.00 C ATOM 673 O LEU A 45 -3.689 -5.438 0.081 1.00 0.00 O ATOM 674 CB LEU A 45 -2.382 -2.359 -0.579 1.00 0.00 C ATOM 675 CG LEU A 45 -1.371 -1.451 0.121 1.00 0.00 C ATOM 676 CD1 LEU A 45 -1.620 0.005 -0.243 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.435 -1.644 1.629 1.00 0.00 C ATOM 0 H LEU A 45 -0.718 -3.274 -2.152 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.567 -4.133 0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.509 -2.007 -1.603 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.346 -2.247 -0.082 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.371 -1.723 -0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.891 0.637 0.264 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.522 0.132 -1.321 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.625 0.291 0.067 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.708 -0.990 2.111 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.436 -1.399 1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.207 -2.682 1.873 1.00 0.00 H new ATOM 689 N HIS A 46 -3.937 -4.523 -1.960 1.00 0.00 N ATOM 690 CA HIS A 46 -5.160 -5.259 -2.261 1.00 0.00 C ATOM 691 C HIS A 46 -4.929 -6.764 -2.152 1.00 0.00 C ATOM 692 O HIS A 46 -5.776 -7.497 -1.641 1.00 0.00 O ATOM 693 CB HIS A 46 -5.659 -4.909 -3.663 1.00 0.00 C ATOM 694 CG HIS A 46 -6.430 -3.626 -3.721 1.00 0.00 C ATOM 695 ND1 HIS A 46 -6.997 -3.038 -2.611 1.00 0.00 N ATOM 696 CD2 HIS A 46 -6.725 -2.817 -4.766 1.00 0.00 C ATOM 697 CE1 HIS A 46 -7.609 -1.923 -2.969 1.00 0.00 C ATOM 698 NE2 HIS A 46 -7.458 -1.766 -4.272 1.00 0.00 N ATOM 0 H HIS A 46 -3.628 -3.897 -2.703 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.917 -4.971 -1.531 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.805 -4.841 -4.337 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.290 -5.719 -4.028 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.438 -2.970 -5.796 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.142 -1.254 -2.309 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.826 -0.990 -4.822 1.00 0.00 H new ATOM 707 N LYS A 47 -3.778 -7.217 -2.636 1.00 0.00 N ATOM 708 CA LYS A 47 -3.434 -8.634 -2.593 1.00 0.00 C ATOM 709 C LYS A 47 -3.388 -9.139 -1.154 1.00 0.00 C ATOM 710 O LYS A 47 -3.845 -10.242 -0.860 1.00 0.00 O ATOM 711 CB LYS A 47 -2.084 -8.873 -3.272 1.00 0.00 C ATOM 712 CG LYS A 47 -2.192 -9.131 -4.766 1.00 0.00 C ATOM 713 CD LYS A 47 -0.823 -9.297 -5.403 1.00 0.00 C ATOM 714 CE LYS A 47 -0.923 -9.936 -6.780 1.00 0.00 C ATOM 715 NZ LYS A 47 0.380 -10.504 -7.224 1.00 0.00 N ATOM 0 H LYS A 47 -3.067 -6.623 -3.063 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.206 -9.186 -3.129 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.445 -8.006 -3.107 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.594 -9.724 -2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.786 -10.028 -4.939 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.718 -8.303 -5.242 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.339 -8.324 -5.486 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.193 -9.912 -4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.675 -10.725 -6.761 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.260 -9.192 -7.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.270 -10.930 -8.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.092 -9.747 -7.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.689 -11.232 -6.549 1.00 0.00 H new ATOM 729 N GLU A 48 -2.834 -8.323 -0.263 1.00 0.00 N ATOM 730 CA GLU A 48 -2.729 -8.688 1.145 1.00 0.00 C ATOM 731 C GLU A 48 -4.091 -8.615 1.829 1.00 0.00 C ATOM 732 O GLU A 48 -4.393 -9.408 2.720 1.00 0.00 O ATOM 733 CB GLU A 48 -1.736 -7.769 1.861 1.00 0.00 C ATOM 734 CG GLU A 48 -0.299 -8.255 1.792 1.00 0.00 C ATOM 735 CD GLU A 48 -0.116 -9.627 2.413 1.00 0.00 C ATOM 736 OE1 GLU A 48 -0.171 -9.727 3.656 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.081 -10.600 1.655 1.00 0.00 O ATOM 0 H GLU A 48 -2.451 -7.405 -0.491 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.368 -9.715 1.202 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.795 -6.773 1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.029 -7.675 2.907 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.020 -8.286 0.750 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.347 -7.540 2.302 1.00 0.00 H new ATOM 744 N ALA A 49 -4.909 -7.657 1.405 1.00 0.00 N ATOM 745 CA ALA A 49 -6.239 -7.480 1.974 1.00 0.00 C ATOM 746 C ALA A 49 -7.140 -8.664 1.641 1.00 0.00 C ATOM 747 O ALA A 49 -7.994 -9.049 2.439 1.00 0.00 O ATOM 748 CB ALA A 49 -6.859 -6.184 1.474 1.00 0.00 C ATOM 0 H ALA A 49 -4.673 -6.991 0.669 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.140 -7.427 3.058 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.852 -6.065 1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.231 -5.343 1.769 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.938 -6.214 0.387 1.00 0.00 H new ATOM 754 N GLN A 50 -6.945 -9.235 0.457 1.00 0.00 N ATOM 755 CA GLN A 50 -7.742 -10.375 0.018 1.00 0.00 C ATOM 756 C GLN A 50 -7.103 -11.688 0.457 1.00 0.00 C ATOM 757 O GLN A 50 -7.786 -12.595 0.933 1.00 0.00 O ATOM 758 CB GLN A 50 -7.904 -10.355 -1.503 1.00 0.00 C ATOM 759 CG GLN A 50 -8.098 -11.735 -2.112 1.00 0.00 C ATOM 760 CD GLN A 50 -8.915 -11.700 -3.388 1.00 0.00 C ATOM 761 OE1 GLN A 50 -8.373 -11.796 -4.489 1.00 0.00 O ATOM 762 NE2 GLN A 50 -10.228 -11.561 -3.246 1.00 0.00 N ATOM 0 H GLN A 50 -6.242 -8.927 -0.215 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.725 -10.299 0.482 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.759 -9.730 -1.761 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.024 -9.891 -1.948 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -7.123 -12.176 -2.321 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.592 -12.382 -1.387 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -10.635 -11.485 -2.314 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -10.830 -11.530 -4.069 1.00 0.00 H new ATOM 771 N LYS A 51 -5.788 -11.784 0.293 1.00 0.00 N ATOM 772 CA LYS A 51 -5.055 -12.986 0.672 1.00 0.00 C ATOM 773 C LYS A 51 -5.166 -13.240 2.172 1.00 0.00 C ATOM 774 O LYS A 51 -5.431 -14.363 2.601 1.00 0.00 O ATOM 775 CB LYS A 51 -3.582 -12.856 0.274 1.00 0.00 C ATOM 776 CG LYS A 51 -3.333 -13.066 -1.209 1.00 0.00 C ATOM 777 CD LYS A 51 -2.080 -12.342 -1.672 1.00 0.00 C ATOM 778 CE LYS A 51 -0.842 -13.211 -1.512 1.00 0.00 C ATOM 779 NZ LYS A 51 -0.872 -14.390 -2.422 1.00 0.00 N ATOM 0 H LYS A 51 -5.208 -11.043 -0.100 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.495 -13.832 0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.223 -11.867 0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -2.996 -13.581 0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.236 -14.132 -1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -4.192 -12.709 -1.777 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.191 -12.054 -2.717 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.957 -11.423 -1.099 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.048 -12.616 -1.717 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.768 -13.551 -0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.101 -14.699 -2.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.395 -15.166 -1.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.343 -14.130 -3.312 1.00 0.00 H new ATOM 793 N GLU A 52 -4.964 -12.191 2.963 1.00 0.00 N ATOM 794 CA GLU A 52 -5.043 -12.303 4.414 1.00 0.00 C ATOM 795 C GLU A 52 -6.481 -12.127 4.896 1.00 0.00 C ATOM 796 O GLU A 52 -6.985 -12.926 5.684 1.00 0.00 O ATOM 797 CB GLU A 52 -4.140 -11.262 5.078 1.00 0.00 C ATOM 798 CG GLU A 52 -2.667 -11.434 4.748 1.00 0.00 C ATOM 799 CD GLU A 52 -2.068 -12.672 5.387 1.00 0.00 C ATOM 800 OE1 GLU A 52 -1.954 -12.704 6.630 1.00 0.00 O ATOM 801 OE2 GLU A 52 -1.712 -13.610 4.642 1.00 0.00 O ATOM 0 H GLU A 52 -4.745 -11.255 2.623 1.00 0.00 H new ATOM 0 HA GLU A 52 -4.703 -13.300 4.695 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.459 -10.267 4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.270 -11.317 6.159 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.545 -11.492 3.666 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.118 -10.554 5.084 1.00 0.00 H new ATOM 808 N GLY A 53 -7.135 -11.074 4.416 1.00 0.00 N ATOM 809 CA GLY A 53 -8.507 -10.811 4.809 1.00 0.00 C ATOM 810 C GLY A 53 -8.606 -9.780 5.916 1.00 0.00 C ATOM 811 O GLY A 53 -8.956 -10.109 7.049 1.00 0.00 O ATOM 0 H GLY A 53 -6.739 -10.398 3.762 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.070 -10.464 3.942 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.971 -11.740 5.140 1.00 0.00 H new