USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 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 Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 159:sc= -0.241 (180deg=-0.785) USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= -0.0194 (180deg=-0.197) USER MOD Single : A 19 LYS NZ :NH3+ -128:sc= -2.92! (180deg=-5.82!) USER MOD Single : A 20 THR OG1 : rot -80:sc= 0.971 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.68 K(o=-1.7,f=-0.4) USER MOD Single : A 27 CYS SG : rot 78:sc= -1.76 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 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 92:sc= -1.33 USER MOD Single : A 39 LYS NZ :NH3+ 161:sc= -0.0309 (180deg=-0.252) USER MOD Single : A 40 GLN : amide:sc= -0.505 K(o=-0.5,f=0) USER MOD Single : A 46 HIS : no HE2:sc= -3.17! C(o=-3.2!,f=-3.3!) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 10 7.842 10.417 2.059 1.00 0.00 N ATOM 89 CA LYS A 10 6.654 10.992 2.678 1.00 0.00 C ATOM 90 C LYS A 10 5.594 11.311 1.629 1.00 0.00 C ATOM 91 O LYS A 10 4.460 10.840 1.717 1.00 0.00 O ATOM 92 CB LYS A 10 7.020 12.261 3.451 1.00 0.00 C ATOM 93 CG LYS A 10 6.126 12.522 4.651 1.00 0.00 C ATOM 94 CD LYS A 10 4.720 12.910 4.225 1.00 0.00 C ATOM 95 CE LYS A 10 3.739 12.811 5.383 1.00 0.00 C ATOM 96 NZ LYS A 10 3.895 13.941 6.340 1.00 0.00 N ATOM 0 HA LYS A 10 6.244 10.257 3.371 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.054 12.185 3.788 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.967 13.115 2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.085 11.630 5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.555 13.318 5.260 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.724 13.928 3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.393 12.261 3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.720 12.801 4.996 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.890 11.867 5.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.209 13.837 7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.860 13.936 6.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.726 14.840 5.846 1.00 0.00 H new ATOM 110 N GLU A 11 5.971 12.112 0.637 1.00 0.00 N ATOM 111 CA GLU A 11 5.051 12.492 -0.429 1.00 0.00 C ATOM 112 C GLU A 11 4.323 11.269 -0.981 1.00 0.00 C ATOM 113 O GLU A 11 3.094 11.195 -0.942 1.00 0.00 O ATOM 114 CB GLU A 11 5.806 13.200 -1.556 1.00 0.00 C ATOM 115 CG GLU A 11 4.895 13.852 -2.582 1.00 0.00 C ATOM 116 CD GLU A 11 5.556 13.998 -3.939 1.00 0.00 C ATOM 117 OE1 GLU A 11 6.537 14.763 -4.043 1.00 0.00 O ATOM 118 OE2 GLU A 11 5.092 13.346 -4.898 1.00 0.00 O ATOM 0 H GLU A 11 6.906 12.510 0.549 1.00 0.00 H new ATOM 0 HA GLU A 11 4.312 13.175 -0.010 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.456 13.961 -1.124 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.450 12.479 -2.060 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.987 13.258 -2.686 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.593 14.835 -2.221 1.00 0.00 H new ATOM 125 N LEU A 12 5.089 10.313 -1.494 1.00 0.00 N ATOM 126 CA LEU A 12 4.518 9.094 -2.055 1.00 0.00 C ATOM 127 C LEU A 12 3.558 8.438 -1.067 1.00 0.00 C ATOM 128 O LEU A 12 2.484 7.968 -1.447 1.00 0.00 O ATOM 129 CB LEU A 12 5.630 8.113 -2.431 1.00 0.00 C ATOM 130 CG LEU A 12 6.249 8.299 -3.816 1.00 0.00 C ATOM 131 CD1 LEU A 12 5.290 7.829 -4.898 1.00 0.00 C ATOM 132 CD2 LEU A 12 6.633 9.755 -4.037 1.00 0.00 C ATOM 0 H LEU A 12 6.107 10.358 -1.533 1.00 0.00 H new ATOM 0 HA LEU A 12 3.960 9.362 -2.952 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.423 8.191 -1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.231 7.101 -2.366 1.00 0.00 H new ATOM 0 HG LEU A 12 7.153 7.692 -3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.749 7.970 -5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.065 6.773 -4.751 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.368 8.407 -4.843 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.072 9.869 -5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.744 10.381 -3.960 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.358 10.059 -3.282 1.00 0.00 H new ATOM 144 N LEU A 13 3.950 8.411 0.202 1.00 0.00 N ATOM 145 CA LEU A 13 3.123 7.815 1.245 1.00 0.00 C ATOM 146 C LEU A 13 1.772 8.517 1.337 1.00 0.00 C ATOM 147 O LEU A 13 0.732 7.870 1.461 1.00 0.00 O ATOM 148 CB LEU A 13 3.840 7.887 2.595 1.00 0.00 C ATOM 149 CG LEU A 13 2.983 7.592 3.826 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.983 6.103 4.132 1.00 0.00 C ATOM 151 CD2 LEU A 13 3.483 8.385 5.026 1.00 0.00 C ATOM 0 H LEU A 13 4.835 8.795 0.533 1.00 0.00 H new ATOM 0 HA LEU A 13 2.952 6.770 0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.673 7.184 2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.267 8.884 2.705 1.00 0.00 H new ATOM 0 HG LEU A 13 1.959 7.898 3.614 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.368 5.912 5.011 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.578 5.557 3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.003 5.771 4.324 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.861 8.163 5.893 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.516 8.109 5.239 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.430 9.451 4.805 1.00 0.00 H new ATOM 163 N MET A 14 1.794 9.844 1.272 1.00 0.00 N ATOM 164 CA MET A 14 0.570 10.633 1.344 1.00 0.00 C ATOM 165 C MET A 14 -0.256 10.472 0.072 1.00 0.00 C ATOM 166 O MET A 14 -1.487 10.448 0.117 1.00 0.00 O ATOM 167 CB MET A 14 0.902 12.110 1.566 1.00 0.00 C ATOM 168 CG MET A 14 0.988 12.500 3.032 1.00 0.00 C ATOM 169 SD MET A 14 1.398 14.240 3.266 1.00 0.00 S ATOM 170 CE MET A 14 0.058 15.026 2.374 1.00 0.00 C ATOM 0 H MET A 14 2.646 10.395 1.170 1.00 0.00 H new ATOM 0 HA MET A 14 -0.018 10.269 2.187 1.00 0.00 H new ATOM 0 HB2 MET A 14 1.852 12.337 1.082 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.142 12.722 1.080 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.035 12.287 3.517 1.00 0.00 H new ATOM 0 HG3 MET A 14 1.741 11.884 3.524 1.00 0.00 H new ATOM 0 HE1 MET A 14 -0.056 16.054 2.719 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.281 15.024 1.307 1.00 0.00 H new ATOM 0 HE3 MET A 14 -0.868 14.479 2.552 1.00 0.00 H new ATOM 180 N LYS A 15 0.427 10.361 -1.062 1.00 0.00 N ATOM 181 CA LYS A 15 -0.243 10.200 -2.347 1.00 0.00 C ATOM 182 C LYS A 15 -0.962 8.857 -2.423 1.00 0.00 C ATOM 183 O LYS A 15 -2.074 8.764 -2.944 1.00 0.00 O ATOM 184 CB LYS A 15 0.768 10.315 -3.491 1.00 0.00 C ATOM 185 CG LYS A 15 0.950 11.733 -4.002 1.00 0.00 C ATOM 186 CD LYS A 15 1.811 11.769 -5.253 1.00 0.00 C ATOM 187 CE LYS A 15 1.051 11.261 -6.468 1.00 0.00 C ATOM 188 NZ LYS A 15 -0.016 12.209 -6.892 1.00 0.00 N ATOM 0 H LYS A 15 1.445 10.380 -1.117 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.984 10.994 -2.443 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.731 9.933 -3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.445 9.679 -4.315 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.025 12.171 -4.217 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.409 12.344 -3.225 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.149 12.789 -5.434 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.703 11.161 -5.100 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.747 11.105 -7.292 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.606 10.293 -6.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.337 11.964 -7.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.818 12.147 -6.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.360 13.179 -6.890 1.00 0.00 H new ATOM 202 N LEU A 16 -0.320 7.818 -1.898 1.00 0.00 N ATOM 203 CA LEU A 16 -0.899 6.479 -1.904 1.00 0.00 C ATOM 204 C LEU A 16 -2.008 6.360 -0.863 1.00 0.00 C ATOM 205 O LEU A 16 -2.950 5.586 -1.031 1.00 0.00 O ATOM 206 CB LEU A 16 0.184 5.433 -1.634 1.00 0.00 C ATOM 207 CG LEU A 16 -0.234 3.973 -1.813 1.00 0.00 C ATOM 208 CD1 LEU A 16 -0.198 3.584 -3.282 1.00 0.00 C ATOM 209 CD2 LEU A 16 0.664 3.057 -0.994 1.00 0.00 C ATOM 0 H LEU A 16 0.601 7.877 -1.463 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.330 6.301 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.027 5.633 -2.296 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.542 5.565 -0.613 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.257 3.861 -1.454 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.498 2.542 -3.390 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.883 4.219 -3.843 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.814 3.712 -3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.352 2.022 -1.133 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.697 3.172 -1.322 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.587 3.320 0.061 1.00 0.00 H new ATOM 221 N ARG A 17 -1.889 7.134 0.211 1.00 0.00 N ATOM 222 CA ARG A 17 -2.882 7.116 1.278 1.00 0.00 C ATOM 223 C ARG A 17 -4.279 7.388 0.727 1.00 0.00 C ATOM 224 O ARG A 17 -5.227 6.661 1.025 1.00 0.00 O ATOM 225 CB ARG A 17 -2.533 8.154 2.346 1.00 0.00 C ATOM 226 CG ARG A 17 -3.511 8.185 3.509 1.00 0.00 C ATOM 227 CD ARG A 17 -2.988 9.037 4.655 1.00 0.00 C ATOM 228 NE ARG A 17 -3.389 10.435 4.524 1.00 0.00 N ATOM 229 CZ ARG A 17 -4.596 10.887 4.846 1.00 0.00 C ATOM 230 NH1 ARG A 17 -5.515 10.055 5.316 1.00 0.00 N ATOM 231 NH2 ARG A 17 -4.885 12.174 4.699 1.00 0.00 N ATOM 0 H ARG A 17 -1.115 7.781 0.365 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.875 6.124 1.729 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.533 7.947 2.728 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.500 9.141 1.884 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.469 8.579 3.170 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.691 7.169 3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.359 8.640 5.600 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.900 8.973 4.687 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.705 11.101 4.166 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.296 9.065 5.431 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.441 10.404 5.563 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.180 12.817 4.338 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.812 12.520 4.947 1.00 0.00 H new ATOM 245 N ARG A 18 -4.397 8.439 -0.077 1.00 0.00 N ATOM 246 CA ARG A 18 -5.677 8.808 -0.669 1.00 0.00 C ATOM 247 C ARG A 18 -5.992 7.930 -1.876 1.00 0.00 C ATOM 248 O ARG A 18 -7.123 7.475 -2.050 1.00 0.00 O ATOM 249 CB ARG A 18 -5.666 10.281 -1.085 1.00 0.00 C ATOM 250 CG ARG A 18 -4.607 10.612 -2.123 1.00 0.00 C ATOM 251 CD ARG A 18 -4.339 12.107 -2.188 1.00 0.00 C ATOM 252 NE ARG A 18 -5.209 12.778 -3.150 1.00 0.00 N ATOM 253 CZ ARG A 18 -5.111 12.619 -4.465 1.00 0.00 C ATOM 254 NH1 ARG A 18 -4.187 11.815 -4.972 1.00 0.00 N ATOM 255 NH2 ARG A 18 -5.940 13.264 -5.276 1.00 0.00 N ATOM 0 H ARG A 18 -3.622 9.050 -0.334 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.453 8.655 0.082 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.646 10.545 -1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.502 10.898 -0.202 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.683 10.086 -1.882 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.931 10.256 -3.101 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.485 12.545 -1.200 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.298 12.277 -2.461 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.931 13.403 -2.792 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.549 11.316 -4.352 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.114 11.695 -5.982 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.653 13.882 -4.890 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.864 13.141 -6.286 1.00 0.00 H new ATOM 269 N LYS A 19 -4.984 7.696 -2.710 1.00 0.00 N ATOM 270 CA LYS A 19 -5.150 6.872 -3.901 1.00 0.00 C ATOM 271 C LYS A 19 -5.744 5.513 -3.544 1.00 0.00 C ATOM 272 O LYS A 19 -6.574 4.974 -4.277 1.00 0.00 O ATOM 273 CB LYS A 19 -3.806 6.684 -4.608 1.00 0.00 C ATOM 274 CG LYS A 19 -3.496 7.770 -5.624 1.00 0.00 C ATOM 275 CD LYS A 19 -2.634 7.242 -6.758 1.00 0.00 C ATOM 276 CE LYS A 19 -1.165 7.195 -6.367 1.00 0.00 C ATOM 277 NZ LYS A 19 -0.859 6.024 -5.498 1.00 0.00 N ATOM 0 H LYS A 19 -4.042 8.066 -2.582 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.838 7.384 -4.573 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.012 6.660 -3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.801 5.716 -5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.427 8.168 -6.028 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.984 8.596 -5.130 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.969 6.243 -7.036 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.758 7.876 -7.636 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.551 7.150 -7.267 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.899 8.114 -5.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.363 6.347 -4.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.745 5.552 -5.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.255 5.355 -6.017 1.00 0.00 H new ATOM 291 N THR A 20 -5.315 4.964 -2.412 1.00 0.00 N ATOM 292 CA THR A 20 -5.804 3.668 -1.958 1.00 0.00 C ATOM 293 C THR A 20 -6.814 3.828 -0.827 1.00 0.00 C ATOM 294 O THR A 20 -7.884 3.222 -0.848 1.00 0.00 O ATOM 295 CB THR A 20 -4.650 2.769 -1.477 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.005 3.363 -0.345 1.00 0.00 O ATOM 297 CG2 THR A 20 -3.634 2.551 -2.588 1.00 0.00 C ATOM 0 H THR A 20 -4.630 5.397 -1.793 1.00 0.00 H new ATOM 0 HA THR A 20 -6.290 3.196 -2.812 1.00 0.00 H new ATOM 0 HB THR A 20 -5.067 1.803 -1.192 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.382 4.055 -0.650 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.828 1.913 -2.224 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.121 2.072 -3.437 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.224 3.512 -2.899 1.00 0.00 H new ATOM 305 N GLY A 21 -6.466 4.648 0.160 1.00 0.00 N ATOM 306 CA GLY A 21 -7.354 4.873 1.285 1.00 0.00 C ATOM 307 C GLY A 21 -6.776 4.363 2.591 1.00 0.00 C ATOM 308 O GLY A 21 -6.971 4.971 3.643 1.00 0.00 O ATOM 0 H GLY A 21 -5.585 5.160 0.200 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.559 5.940 1.374 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.307 4.380 1.096 1.00 0.00 H new ATOM 312 N TYR A 22 -6.064 3.244 2.523 1.00 0.00 N ATOM 313 CA TYR A 22 -5.459 2.650 3.710 1.00 0.00 C ATOM 314 C TYR A 22 -4.708 3.700 4.522 1.00 0.00 C ATOM 315 O TYR A 22 -4.305 4.738 3.995 1.00 0.00 O ATOM 316 CB TYR A 22 -4.508 1.520 3.312 1.00 0.00 C ATOM 317 CG TYR A 22 -5.202 0.345 2.661 1.00 0.00 C ATOM 318 CD1 TYR A 22 -5.503 0.355 1.305 1.00 0.00 C ATOM 319 CD2 TYR A 22 -5.557 -0.775 3.402 1.00 0.00 C ATOM 320 CE1 TYR A 22 -6.138 -0.716 0.706 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.191 -1.851 2.812 1.00 0.00 C ATOM 322 CZ TYR A 22 -6.479 -1.817 1.463 1.00 0.00 C ATOM 323 OH TYR A 22 -7.112 -2.886 0.871 1.00 0.00 O ATOM 0 H TYR A 22 -5.891 2.730 1.659 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.258 2.242 4.329 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.757 1.913 2.626 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.979 1.172 4.199 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.236 1.215 0.709 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.333 -0.805 4.458 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.366 -0.691 -0.349 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.460 -2.714 3.403 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.281 -3.579 1.543 1.00 0.00 H new ATOM 333 N SER A 23 -4.522 3.423 5.808 1.00 0.00 N ATOM 334 CA SER A 23 -3.821 4.344 6.696 1.00 0.00 C ATOM 335 C SER A 23 -2.356 4.478 6.293 1.00 0.00 C ATOM 336 O SER A 23 -1.903 3.850 5.335 1.00 0.00 O ATOM 337 CB SER A 23 -3.922 3.865 8.145 1.00 0.00 C ATOM 338 OG SER A 23 -5.261 3.909 8.605 1.00 0.00 O ATOM 0 H SER A 23 -4.847 2.568 6.259 1.00 0.00 H new ATOM 0 HA SER A 23 -4.294 5.322 6.611 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.541 2.847 8.222 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.295 4.489 8.782 1.00 0.00 H new ATOM 0 HG SER A 23 -5.299 3.596 9.533 1.00 0.00 H new ATOM 344 N PHE A 24 -1.619 5.302 7.030 1.00 0.00 N ATOM 345 CA PHE A 24 -0.205 5.521 6.750 1.00 0.00 C ATOM 346 C PHE A 24 0.586 4.225 6.902 1.00 0.00 C ATOM 347 O PHE A 24 1.349 3.842 6.015 1.00 0.00 O ATOM 348 CB PHE A 24 0.362 6.590 7.686 1.00 0.00 C ATOM 349 CG PHE A 24 -0.139 7.975 7.387 1.00 0.00 C ATOM 350 CD1 PHE A 24 0.323 8.669 6.280 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.070 8.582 8.214 1.00 0.00 C ATOM 352 CE1 PHE A 24 -0.136 9.943 6.002 1.00 0.00 C ATOM 353 CE2 PHE A 24 -1.533 9.855 7.941 1.00 0.00 C ATOM 354 CZ PHE A 24 -1.065 10.537 6.834 1.00 0.00 C ATOM 0 H PHE A 24 -1.978 5.829 7.826 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.113 5.864 5.720 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.107 6.334 8.714 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.450 6.583 7.616 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.050 8.209 5.627 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.438 8.054 9.082 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.231 10.473 5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.260 10.317 8.592 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.425 11.532 6.620 1.00 0.00 H new ATOM 364 N VAL A 25 0.399 3.553 8.034 1.00 0.00 N ATOM 365 CA VAL A 25 1.094 2.300 8.303 1.00 0.00 C ATOM 366 C VAL A 25 1.063 1.382 7.087 1.00 0.00 C ATOM 367 O VAL A 25 2.095 0.868 6.658 1.00 0.00 O ATOM 368 CB VAL A 25 0.474 1.562 9.505 1.00 0.00 C ATOM 369 CG1 VAL A 25 1.183 0.237 9.741 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.528 2.434 10.751 1.00 0.00 C ATOM 0 H VAL A 25 -0.228 3.856 8.779 1.00 0.00 H new ATOM 0 HA VAL A 25 2.128 2.555 8.536 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.572 1.353 9.281 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.732 -0.270 10.594 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.088 -0.390 8.854 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.238 0.420 9.944 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.086 1.897 11.590 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.566 2.676 10.981 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.029 3.354 10.575 1.00 0.00 H new ATOM 380 N ASN A 26 -0.129 1.181 6.533 1.00 0.00 N ATOM 381 CA ASN A 26 -0.294 0.325 5.365 1.00 0.00 C ATOM 382 C ASN A 26 0.592 0.795 4.216 1.00 0.00 C ATOM 383 O ASN A 26 1.471 0.064 3.757 1.00 0.00 O ATOM 384 CB ASN A 26 -1.759 0.310 4.921 1.00 0.00 C ATOM 385 CG ASN A 26 -2.642 -0.477 5.869 1.00 0.00 C ATOM 386 OD1 ASN A 26 -2.378 -1.645 6.156 1.00 0.00 O ATOM 387 ND2 ASN A 26 -3.698 0.160 6.360 1.00 0.00 N ATOM 0 H ASN A 26 -0.994 1.600 6.875 1.00 0.00 H new ATOM 0 HA ASN A 26 0.006 -0.686 5.641 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.126 1.334 4.853 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.829 -0.120 3.922 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.329 -0.319 7.003 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.878 1.128 6.095 1.00 0.00 H new ATOM 394 N CYS A 27 0.356 2.019 3.756 1.00 0.00 N ATOM 395 CA CYS A 27 1.133 2.587 2.660 1.00 0.00 C ATOM 396 C CYS A 27 2.628 2.445 2.923 1.00 0.00 C ATOM 397 O CYS A 27 3.354 1.838 2.135 1.00 0.00 O ATOM 398 CB CYS A 27 0.775 4.061 2.464 1.00 0.00 C ATOM 399 SG CYS A 27 -0.950 4.347 2.006 1.00 0.00 S ATOM 0 H CYS A 27 -0.367 2.637 4.125 1.00 0.00 H new ATOM 0 HA CYS A 27 0.889 2.037 1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.989 4.602 3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.419 4.481 1.691 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.702 4.240 3.061 1.00 0.00 H new ATOM 405 N LYS A 28 3.085 3.010 4.036 1.00 0.00 N ATOM 406 CA LYS A 28 4.494 2.947 4.404 1.00 0.00 C ATOM 407 C LYS A 28 5.061 1.554 4.152 1.00 0.00 C ATOM 408 O LYS A 28 6.203 1.407 3.716 1.00 0.00 O ATOM 409 CB LYS A 28 4.675 3.324 5.876 1.00 0.00 C ATOM 410 CG LYS A 28 6.035 3.926 6.187 1.00 0.00 C ATOM 411 CD LYS A 28 6.079 4.509 7.590 1.00 0.00 C ATOM 412 CE LYS A 28 5.520 5.923 7.623 1.00 0.00 C ATOM 413 NZ LYS A 28 5.860 6.624 8.892 1.00 0.00 N ATOM 0 H LYS A 28 2.499 3.517 4.699 1.00 0.00 H new ATOM 0 HA LYS A 28 5.038 3.659 3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.899 4.035 6.158 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.531 2.435 6.490 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.804 3.161 6.086 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.263 4.706 5.461 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.507 3.874 8.267 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.108 4.515 7.951 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.914 6.489 6.779 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.437 5.888 7.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.461 7.584 8.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.463 6.098 9.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.894 6.680 8.991 1.00 0.00 H new ATOM 427 N LYS A 29 4.256 0.534 4.427 1.00 0.00 N ATOM 428 CA LYS A 29 4.675 -0.848 4.227 1.00 0.00 C ATOM 429 C LYS A 29 4.752 -1.185 2.741 1.00 0.00 C ATOM 430 O LYS A 29 5.838 -1.342 2.186 1.00 0.00 O ATOM 431 CB LYS A 29 3.706 -1.803 4.928 1.00 0.00 C ATOM 432 CG LYS A 29 3.757 -3.223 4.391 1.00 0.00 C ATOM 433 CD LYS A 29 5.053 -3.918 4.773 1.00 0.00 C ATOM 434 CE LYS A 29 4.893 -5.431 4.780 1.00 0.00 C ATOM 435 NZ LYS A 29 6.204 -6.126 4.906 1.00 0.00 N ATOM 0 H LYS A 29 3.308 0.638 4.790 1.00 0.00 H new ATOM 0 HA LYS A 29 5.669 -0.966 4.660 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.932 -1.818 5.994 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.691 -1.420 4.822 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.911 -3.790 4.779 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.658 -3.206 3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.838 -3.637 4.071 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.371 -3.580 5.759 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.246 -5.724 5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.400 -5.749 3.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.053 -7.155 4.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.813 -5.866 4.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.663 -5.843 5.795 1.00 0.00 H new ATOM 449 N ALA A 30 3.591 -1.292 2.103 1.00 0.00 N ATOM 450 CA ALA A 30 3.527 -1.606 0.681 1.00 0.00 C ATOM 451 C ALA A 30 4.619 -0.875 -0.092 1.00 0.00 C ATOM 452 O ALA A 30 5.262 -1.449 -0.972 1.00 0.00 O ATOM 453 CB ALA A 30 2.156 -1.253 0.124 1.00 0.00 C ATOM 0 H ALA A 30 2.682 -1.166 2.548 1.00 0.00 H new ATOM 0 HA ALA A 30 3.690 -2.677 0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.122 -1.493 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.391 -1.825 0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.971 -0.188 0.262 1.00 0.00 H new ATOM 459 N LEU A 31 4.824 0.395 0.241 1.00 0.00 N ATOM 460 CA LEU A 31 5.839 1.206 -0.423 1.00 0.00 C ATOM 461 C LEU A 31 7.236 0.657 -0.154 1.00 0.00 C ATOM 462 O LEU A 31 8.104 0.689 -1.025 1.00 0.00 O ATOM 463 CB LEU A 31 5.748 2.658 0.049 1.00 0.00 C ATOM 464 CG LEU A 31 4.656 3.508 -0.601 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.438 4.791 0.187 1.00 0.00 C ATOM 466 CD2 LEU A 31 5.015 3.823 -2.047 1.00 0.00 C ATOM 0 H LEU A 31 4.301 0.885 0.967 1.00 0.00 H new ATOM 0 HA LEU A 31 5.655 1.168 -1.497 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.588 2.659 1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.710 3.138 -0.131 1.00 0.00 H new ATOM 0 HG LEU A 31 3.727 2.939 -0.594 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.657 5.383 -0.291 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.136 4.546 1.205 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.364 5.365 0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.227 4.429 -2.494 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.956 4.373 -2.077 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.120 2.894 -2.607 1.00 0.00 H new ATOM 478 N GLU A 32 7.445 0.154 1.059 1.00 0.00 N ATOM 479 CA GLU A 32 8.737 -0.403 1.442 1.00 0.00 C ATOM 480 C GLU A 32 8.951 -1.772 0.803 1.00 0.00 C ATOM 481 O GLU A 32 9.975 -2.020 0.166 1.00 0.00 O ATOM 482 CB GLU A 32 8.837 -0.518 2.965 1.00 0.00 C ATOM 483 CG GLU A 32 9.234 0.780 3.648 1.00 0.00 C ATOM 484 CD GLU A 32 10.698 1.121 3.447 1.00 0.00 C ATOM 485 OE1 GLU A 32 11.527 0.186 3.432 1.00 0.00 O ATOM 486 OE2 GLU A 32 11.015 2.320 3.306 1.00 0.00 O ATOM 0 H GLU A 32 6.737 0.121 1.792 1.00 0.00 H new ATOM 0 HA GLU A 32 9.515 0.272 1.084 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.876 -0.848 3.360 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.566 -1.289 3.216 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.619 1.593 3.261 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.026 0.703 4.715 1.00 0.00 H new ATOM 493 N THR A 33 7.976 -2.659 0.978 1.00 0.00 N ATOM 494 CA THR A 33 8.056 -4.003 0.421 1.00 0.00 C ATOM 495 C THR A 33 8.177 -3.963 -1.098 1.00 0.00 C ATOM 496 O THR A 33 8.939 -4.728 -1.691 1.00 0.00 O ATOM 497 CB THR A 33 6.825 -4.845 0.804 1.00 0.00 C ATOM 498 OG1 THR A 33 7.165 -6.236 0.812 1.00 0.00 O ATOM 499 CG2 THR A 33 5.680 -4.604 -0.169 1.00 0.00 C ATOM 0 H THR A 33 7.121 -2.470 1.502 1.00 0.00 H new ATOM 0 HA THR A 33 8.949 -4.466 0.842 1.00 0.00 H new ATOM 0 HB THR A 33 6.504 -4.544 1.801 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.377 -6.764 1.058 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.822 -5.210 0.122 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.403 -3.550 -0.151 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.994 -4.880 -1.176 1.00 0.00 H new ATOM 507 N CYS A 34 7.422 -3.066 -1.723 1.00 0.00 N ATOM 508 CA CYS A 34 7.445 -2.925 -3.175 1.00 0.00 C ATOM 509 C CYS A 34 8.683 -2.158 -3.628 1.00 0.00 C ATOM 510 O CYS A 34 9.455 -2.638 -4.456 1.00 0.00 O ATOM 511 CB CYS A 34 6.182 -2.212 -3.659 1.00 0.00 C ATOM 512 SG CYS A 34 4.690 -3.231 -3.600 1.00 0.00 S ATOM 0 H CYS A 34 6.786 -2.426 -1.247 1.00 0.00 H new ATOM 0 HA CYS A 34 7.479 -3.923 -3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.025 -1.321 -3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.338 -1.875 -4.684 1.00 0.00 H new ATOM 0 HG CYS A 34 4.091 -3.057 -2.460 1.00 0.00 H new ATOM 518 N GLY A 35 8.865 -0.961 -3.078 1.00 0.00 N ATOM 519 CA GLY A 35 10.009 -0.145 -3.440 1.00 0.00 C ATOM 520 C GLY A 35 9.606 1.165 -4.087 1.00 0.00 C ATOM 521 O GLY A 35 10.056 1.487 -5.186 1.00 0.00 O ATOM 0 H GLY A 35 8.241 -0.542 -2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.601 0.061 -2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.647 -0.703 -4.125 1.00 0.00 H new ATOM 525 N GLY A 36 8.754 1.924 -3.404 1.00 0.00 N ATOM 526 CA GLY A 36 8.303 3.197 -3.936 1.00 0.00 C ATOM 527 C GLY A 36 7.604 3.051 -5.273 1.00 0.00 C ATOM 528 O GLY A 36 7.603 3.977 -6.085 1.00 0.00 O ATOM 0 H GLY A 36 8.368 1.680 -2.492 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.624 3.665 -3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.158 3.864 -4.047 1.00 0.00 H new ATOM 532 N ASP A 37 7.008 1.887 -5.503 1.00 0.00 N ATOM 533 CA ASP A 37 6.302 1.623 -6.752 1.00 0.00 C ATOM 534 C ASP A 37 4.795 1.777 -6.567 1.00 0.00 C ATOM 535 O ASP A 37 4.066 0.788 -6.475 1.00 0.00 O ATOM 536 CB ASP A 37 6.625 0.216 -7.258 1.00 0.00 C ATOM 537 CG ASP A 37 7.863 0.186 -8.132 1.00 0.00 C ATOM 538 OD1 ASP A 37 7.978 1.047 -9.029 1.00 0.00 O ATOM 539 OD2 ASP A 37 8.719 -0.699 -7.918 1.00 0.00 O ATOM 0 H ASP A 37 6.999 1.111 -4.841 1.00 0.00 H new ATOM 0 HA ASP A 37 6.636 2.352 -7.491 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.769 -0.449 -6.407 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.775 -0.168 -7.823 1.00 0.00 H new ATOM 544 N LEU A 38 4.335 3.022 -6.513 1.00 0.00 N ATOM 545 CA LEU A 38 2.915 3.306 -6.339 1.00 0.00 C ATOM 546 C LEU A 38 2.059 2.255 -7.039 1.00 0.00 C ATOM 547 O LEU A 38 1.100 1.738 -6.467 1.00 0.00 O ATOM 548 CB LEU A 38 2.582 4.696 -6.882 1.00 0.00 C ATOM 549 CG LEU A 38 3.127 5.879 -6.081 1.00 0.00 C ATOM 550 CD1 LEU A 38 2.252 7.106 -6.278 1.00 0.00 C ATOM 551 CD2 LEU A 38 3.225 5.522 -4.605 1.00 0.00 C ATOM 0 H LEU A 38 4.925 3.851 -6.587 1.00 0.00 H new ATOM 0 HA LEU A 38 2.692 3.277 -5.272 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.963 4.767 -7.901 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.498 4.791 -6.940 1.00 0.00 H new ATOM 0 HG LEU A 38 4.128 6.111 -6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.656 7.937 -5.700 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.233 7.374 -7.334 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.239 6.888 -5.941 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.615 6.375 -4.049 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.236 5.264 -4.227 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.895 4.671 -4.480 1.00 0.00 H new ATOM 563 N LYS A 39 2.415 1.942 -8.281 1.00 0.00 N ATOM 564 CA LYS A 39 1.683 0.950 -9.059 1.00 0.00 C ATOM 565 C LYS A 39 1.559 -0.362 -8.291 1.00 0.00 C ATOM 566 O LYS A 39 0.454 -0.809 -7.985 1.00 0.00 O ATOM 567 CB LYS A 39 2.382 0.705 -10.398 1.00 0.00 C ATOM 568 CG LYS A 39 2.038 -0.634 -11.028 1.00 0.00 C ATOM 569 CD LYS A 39 0.561 -0.726 -11.371 1.00 0.00 C ATOM 570 CE LYS A 39 0.271 -0.148 -12.748 1.00 0.00 C ATOM 571 NZ LYS A 39 0.804 -1.014 -13.835 1.00 0.00 N ATOM 0 H LYS A 39 3.206 2.361 -8.770 1.00 0.00 H new ATOM 0 HA LYS A 39 0.681 1.338 -9.244 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.112 1.503 -11.090 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.461 0.761 -10.251 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.632 -0.775 -11.931 1.00 0.00 H new ATOM 0 HG3 LYS A 39 2.304 -1.439 -10.343 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.243 -1.768 -11.338 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.022 -0.191 -10.621 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.805 -0.029 -12.873 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.713 0.846 -12.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.329 -0.780 -14.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.827 -0.856 -13.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.629 -2.012 -13.601 1.00 0.00 H new ATOM 585 N GLN A 40 2.698 -0.971 -7.981 1.00 0.00 N ATOM 586 CA GLN A 40 2.716 -2.231 -7.248 1.00 0.00 C ATOM 587 C GLN A 40 2.083 -2.067 -5.870 1.00 0.00 C ATOM 588 O GLN A 40 1.210 -2.842 -5.481 1.00 0.00 O ATOM 589 CB GLN A 40 4.150 -2.743 -7.106 1.00 0.00 C ATOM 590 CG GLN A 40 4.605 -3.610 -8.269 1.00 0.00 C ATOM 591 CD GLN A 40 4.203 -5.063 -8.107 1.00 0.00 C ATOM 592 OE1 GLN A 40 4.988 -5.887 -7.637 1.00 0.00 O ATOM 593 NE2 GLN A 40 2.975 -5.385 -8.496 1.00 0.00 N ATOM 0 H GLN A 40 3.621 -0.612 -8.226 1.00 0.00 H new ATOM 0 HA GLN A 40 2.133 -2.959 -7.812 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.824 -1.891 -7.014 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.232 -3.316 -6.182 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.181 -3.221 -9.195 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.689 -3.545 -8.363 1.00 0.00 H new ATOM 0 HE21 GLN A 40 2.358 -4.670 -8.880 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.649 -6.348 -8.411 1.00 0.00 H new ATOM 602 N ALA A 41 2.531 -1.054 -5.135 1.00 0.00 N ATOM 603 CA ALA A 41 2.007 -0.788 -3.801 1.00 0.00 C ATOM 604 C ALA A 41 0.524 -1.131 -3.715 1.00 0.00 C ATOM 605 O ALA A 41 0.084 -1.789 -2.773 1.00 0.00 O ATOM 606 CB ALA A 41 2.237 0.668 -3.425 1.00 0.00 C ATOM 0 H ALA A 41 3.255 -0.404 -5.441 1.00 0.00 H new ATOM 0 HA ALA A 41 2.541 -1.423 -3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.841 0.853 -2.427 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.306 0.882 -3.437 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.729 1.313 -4.142 1.00 0.00 H new ATOM 612 N GLU A 42 -0.242 -0.679 -4.704 1.00 0.00 N ATOM 613 CA GLU A 42 -1.676 -0.938 -4.737 1.00 0.00 C ATOM 614 C GLU A 42 -1.957 -2.435 -4.830 1.00 0.00 C ATOM 615 O GLU A 42 -2.569 -3.019 -3.935 1.00 0.00 O ATOM 616 CB GLU A 42 -2.320 -0.212 -5.920 1.00 0.00 C ATOM 617 CG GLU A 42 -3.759 -0.628 -6.179 1.00 0.00 C ATOM 618 CD GLU A 42 -4.589 0.489 -6.783 1.00 0.00 C ATOM 619 OE1 GLU A 42 -4.534 1.620 -6.256 1.00 0.00 O ATOM 620 OE2 GLU A 42 -5.293 0.232 -7.782 1.00 0.00 O ATOM 0 H GLU A 42 0.107 -0.133 -5.492 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.109 -0.562 -3.810 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.288 0.862 -5.737 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.729 -0.400 -6.816 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.770 -1.487 -6.850 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.215 -0.949 -5.242 1.00 0.00 H new ATOM 627 N ILE A 43 -1.507 -3.049 -5.919 1.00 0.00 N ATOM 628 CA ILE A 43 -1.709 -4.477 -6.129 1.00 0.00 C ATOM 629 C ILE A 43 -1.317 -5.276 -4.891 1.00 0.00 C ATOM 630 O ILE A 43 -1.957 -6.271 -4.554 1.00 0.00 O ATOM 631 CB ILE A 43 -0.898 -4.989 -7.335 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.294 -4.230 -8.603 1.00 0.00 C ATOM 633 CG2 ILE A 43 -1.109 -6.484 -7.519 1.00 0.00 C ATOM 634 CD1 ILE A 43 -0.210 -4.207 -9.657 1.00 0.00 C ATOM 0 H ILE A 43 -1.000 -2.580 -6.670 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.771 -4.619 -6.329 1.00 0.00 H new ATOM 0 HB ILE A 43 0.160 -4.812 -7.144 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.190 -4.686 -9.025 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.553 -3.205 -8.337 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.530 -6.831 -8.375 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.782 -7.011 -6.622 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.167 -6.684 -7.692 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.560 -3.652 -10.527 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.680 -3.724 -9.253 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.033 -5.228 -9.951 1.00 0.00 H new ATOM 646 N TRP A 44 -0.262 -4.832 -4.217 1.00 0.00 N ATOM 647 CA TRP A 44 0.215 -5.505 -3.014 1.00 0.00 C ATOM 648 C TRP A 44 -0.868 -5.534 -1.942 1.00 0.00 C ATOM 649 O TRP A 44 -1.411 -6.593 -1.622 1.00 0.00 O ATOM 650 CB TRP A 44 1.465 -4.806 -2.476 1.00 0.00 C ATOM 651 CG TRP A 44 2.157 -5.579 -1.395 1.00 0.00 C ATOM 652 CD1 TRP A 44 3.099 -6.554 -1.559 1.00 0.00 C ATOM 653 CD2 TRP A 44 1.962 -5.441 0.017 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.500 -7.031 -0.335 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.818 -6.365 0.648 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.148 -4.627 0.809 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.881 -6.495 2.033 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.211 -4.758 2.183 1.00 0.00 C ATOM 659 CH2 TRP A 44 2.073 -5.685 2.784 1.00 0.00 C ATOM 0 H TRP A 44 0.279 -4.009 -4.483 1.00 0.00 H new ATOM 0 HA TRP A 44 0.467 -6.532 -3.277 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.162 -4.640 -3.297 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.187 -3.825 -2.091 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.474 -6.899 -2.511 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.194 -7.763 -0.183 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.482 -3.908 0.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.544 -7.210 2.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.585 -4.135 2.805 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.100 -5.762 3.861 1.00 0.00 H new ATOM 670 N LEU A 45 -1.179 -4.367 -1.389 1.00 0.00 N ATOM 671 CA LEU A 45 -2.199 -4.259 -0.352 1.00 0.00 C ATOM 672 C LEU A 45 -3.427 -5.092 -0.706 1.00 0.00 C ATOM 673 O LEU A 45 -3.876 -5.922 0.085 1.00 0.00 O ATOM 674 CB LEU A 45 -2.601 -2.796 -0.154 1.00 0.00 C ATOM 675 CG LEU A 45 -1.466 -1.828 0.183 1.00 0.00 C ATOM 676 CD1 LEU A 45 -1.842 -0.408 -0.209 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.123 -1.902 1.664 1.00 0.00 C ATOM 0 H LEU A 45 -0.739 -3.482 -1.641 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.778 -4.643 0.577 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.090 -2.448 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.342 -2.748 0.644 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.584 -2.119 -0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.022 0.267 0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.036 -0.366 -1.281 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.737 -0.106 0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.313 -1.206 1.885 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.000 -1.637 2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.809 -2.915 1.915 1.00 0.00 H new ATOM 689 N HIS A 46 -3.964 -4.866 -1.901 1.00 0.00 N ATOM 690 CA HIS A 46 -5.138 -5.598 -2.361 1.00 0.00 C ATOM 691 C HIS A 46 -4.889 -7.103 -2.326 1.00 0.00 C ATOM 692 O HIS A 46 -5.706 -7.866 -1.810 1.00 0.00 O ATOM 693 CB HIS A 46 -5.512 -5.165 -3.779 1.00 0.00 C ATOM 694 CG HIS A 46 -5.916 -3.726 -3.879 1.00 0.00 C ATOM 695 ND1 HIS A 46 -6.745 -3.112 -2.964 1.00 0.00 N ATOM 696 CD2 HIS A 46 -5.600 -2.779 -4.793 1.00 0.00 C ATOM 697 CE1 HIS A 46 -6.922 -1.850 -3.311 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.238 -1.622 -4.417 1.00 0.00 N ATOM 0 H HIS A 46 -3.605 -4.182 -2.567 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.965 -5.368 -1.689 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.664 -5.342 -4.440 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.331 -5.789 -4.137 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -7.157 -3.562 -2.147 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.965 -2.909 -5.657 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.524 -1.127 -2.780 1.00 0.00 H new ATOM 707 N LYS A 47 -3.757 -7.523 -2.878 1.00 0.00 N ATOM 708 CA LYS A 47 -3.399 -8.937 -2.910 1.00 0.00 C ATOM 709 C LYS A 47 -3.402 -9.530 -1.505 1.00 0.00 C ATOM 710 O LYS A 47 -3.952 -10.607 -1.278 1.00 0.00 O ATOM 711 CB LYS A 47 -2.021 -9.121 -3.549 1.00 0.00 C ATOM 712 CG LYS A 47 -2.070 -9.318 -5.055 1.00 0.00 C ATOM 713 CD LYS A 47 -0.709 -9.698 -5.612 1.00 0.00 C ATOM 714 CE LYS A 47 -0.746 -9.836 -7.127 1.00 0.00 C ATOM 715 NZ LYS A 47 0.571 -10.262 -7.677 1.00 0.00 N ATOM 0 H LYS A 47 -3.070 -6.905 -3.310 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.144 -9.461 -3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.407 -8.249 -3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.531 -9.982 -3.094 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.794 -10.096 -5.298 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.416 -8.401 -5.532 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.024 -8.941 -5.332 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.382 -10.638 -5.168 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.509 -10.563 -7.407 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.034 -8.884 -7.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.505 -10.345 -8.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 1.294 -9.556 -7.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.835 -11.183 -7.272 1.00 0.00 H new ATOM 729 N GLU A 48 -2.786 -8.819 -0.565 1.00 0.00 N ATOM 730 CA GLU A 48 -2.719 -9.277 0.818 1.00 0.00 C ATOM 731 C GLU A 48 -4.114 -9.367 1.429 1.00 0.00 C ATOM 732 O GLU A 48 -4.445 -10.340 2.106 1.00 0.00 O ATOM 733 CB GLU A 48 -1.846 -8.334 1.649 1.00 0.00 C ATOM 734 CG GLU A 48 -0.356 -8.564 1.464 1.00 0.00 C ATOM 735 CD GLU A 48 0.012 -10.035 1.456 1.00 0.00 C ATOM 736 OE1 GLU A 48 -0.290 -10.726 2.452 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.600 -10.494 0.456 1.00 0.00 O ATOM 0 H GLU A 48 -2.327 -7.924 -0.736 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.274 -10.272 0.823 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.082 -7.304 1.382 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.096 -8.455 2.703 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.036 -8.108 0.527 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.187 -8.062 2.265 1.00 0.00 H new ATOM 744 N ALA A 49 -4.928 -8.346 1.184 1.00 0.00 N ATOM 745 CA ALA A 49 -6.288 -8.309 1.708 1.00 0.00 C ATOM 746 C ALA A 49 -7.091 -9.517 1.236 1.00 0.00 C ATOM 747 O ALA A 49 -7.763 -10.175 2.030 1.00 0.00 O ATOM 748 CB ALA A 49 -6.980 -7.019 1.293 1.00 0.00 C ATOM 0 H ALA A 49 -4.669 -7.533 0.625 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.232 -8.344 2.796 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.994 -7.006 1.692 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.425 -6.166 1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.017 -6.959 0.205 1.00 0.00 H new ATOM 754 N GLN A 50 -7.015 -9.802 -0.060 1.00 0.00 N ATOM 755 CA GLN A 50 -7.737 -10.931 -0.636 1.00 0.00 C ATOM 756 C GLN A 50 -7.417 -12.221 0.112 1.00 0.00 C ATOM 757 O GLN A 50 -8.302 -13.036 0.373 1.00 0.00 O ATOM 758 CB GLN A 50 -7.385 -11.085 -2.117 1.00 0.00 C ATOM 759 CG GLN A 50 -8.512 -11.671 -2.952 1.00 0.00 C ATOM 760 CD GLN A 50 -8.006 -12.470 -4.137 1.00 0.00 C ATOM 761 OE1 GLN A 50 -7.494 -13.578 -3.979 1.00 0.00 O ATOM 762 NE2 GLN A 50 -8.149 -11.910 -5.333 1.00 0.00 N ATOM 0 H GLN A 50 -6.462 -9.268 -0.730 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.805 -10.734 -0.542 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.114 -10.110 -2.521 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.506 -11.723 -2.209 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -9.129 -12.313 -2.323 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -9.152 -10.864 -3.309 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.580 -10.989 -5.417 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.828 -12.401 -6.168 1.00 0.00 H new ATOM 771 N LYS A 51 -6.146 -12.401 0.455 1.00 0.00 N ATOM 772 CA LYS A 51 -5.708 -13.591 1.174 1.00 0.00 C ATOM 773 C LYS A 51 -6.053 -13.489 2.656 1.00 0.00 C ATOM 774 O LYS A 51 -6.871 -14.254 3.165 1.00 0.00 O ATOM 775 CB LYS A 51 -4.200 -13.789 1.003 1.00 0.00 C ATOM 776 CG LYS A 51 -3.783 -14.081 -0.428 1.00 0.00 C ATOM 777 CD LYS A 51 -2.348 -13.654 -0.688 1.00 0.00 C ATOM 778 CE LYS A 51 -1.358 -14.710 -0.218 1.00 0.00 C ATOM 779 NZ LYS A 51 -1.161 -15.778 -1.237 1.00 0.00 N ATOM 0 H LYS A 51 -5.401 -11.737 0.246 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.231 -14.451 0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.683 -12.893 1.348 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.875 -14.610 1.642 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.888 -15.147 -0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -4.449 -13.560 -1.116 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.209 -13.472 -1.754 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.149 -12.713 -0.175 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.401 -14.238 0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.715 -15.155 0.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -0.480 -16.478 -0.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.070 -16.246 -1.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.796 -15.357 -2.115 1.00 0.00 H new ATOM 793 N GLU A 52 -5.425 -12.539 3.341 1.00 0.00 N ATOM 794 CA GLU A 52 -5.668 -12.338 4.765 1.00 0.00 C ATOM 795 C GLU A 52 -7.149 -12.086 5.034 1.00 0.00 C ATOM 796 O GLU A 52 -7.802 -12.853 5.741 1.00 0.00 O ATOM 797 CB GLU A 52 -4.838 -11.163 5.286 1.00 0.00 C ATOM 798 CG GLU A 52 -3.345 -11.320 5.048 1.00 0.00 C ATOM 799 CD GLU A 52 -2.707 -12.324 5.989 1.00 0.00 C ATOM 800 OE1 GLU A 52 -3.350 -13.354 6.281 1.00 0.00 O ATOM 801 OE2 GLU A 52 -1.566 -12.079 6.434 1.00 0.00 O ATOM 0 H GLU A 52 -4.745 -11.897 2.934 1.00 0.00 H new ATOM 0 HA GLU A 52 -5.370 -13.246 5.290 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -5.180 -10.246 4.805 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -5.017 -11.048 6.355 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.176 -11.635 4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.858 -10.353 5.170 1.00 0.00 H new ATOM 808 N GLY A 53 -7.673 -11.005 4.465 1.00 0.00 N ATOM 809 CA GLY A 53 -9.073 -10.671 4.655 1.00 0.00 C ATOM 810 C GLY A 53 -9.266 -9.499 5.597 1.00 0.00 C ATOM 811 O GLY A 53 -10.021 -9.589 6.564 1.00 0.00 O ATOM 0 H GLY A 53 -7.153 -10.354 3.876 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.521 -10.435 3.690 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.601 -11.540 5.048 1.00 0.00 H new