USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.136 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -14:sc= 0.596 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= -0.0235 (180deg=-0.209) USER MOD Single : A 10 GLN : amide:sc= 0.826 K(o=0.83,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.541 X(o=-0.54,f=-0.49) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00666) USER MOD Single : A 19 TYR OH : rot -142:sc= 0.215 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -1.89 K(o=-1.9,f=-6.2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -2.13 K(o=-2.1,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.438 -25.791 5.900 1.00 0.00 N ATOM 2 CA GLY A 1 0.158 -25.398 4.531 1.00 0.00 C ATOM 3 C GLY A 1 -0.560 -26.482 3.752 1.00 0.00 C ATOM 4 O GLY A 1 -0.079 -27.612 3.659 1.00 0.00 O ATOM 0 H1 GLY A 1 0.929 -25.016 6.390 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.455 -26.000 6.391 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.040 -26.639 5.902 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.450 -24.493 4.533 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.093 -25.152 4.028 1.00 0.00 H new ATOM 8 N SER A 2 -1.716 -26.140 3.193 1.00 0.00 N ATOM 9 CA SER A 2 -2.505 -27.094 2.423 1.00 0.00 C ATOM 10 C SER A 2 -2.647 -26.638 0.974 1.00 0.00 C ATOM 11 O SER A 2 -2.288 -27.362 0.045 1.00 0.00 O ATOM 12 CB SER A 2 -3.888 -27.270 3.052 1.00 0.00 C ATOM 13 OG SER A 2 -4.561 -26.027 3.160 1.00 0.00 O ATOM 0 H SER A 2 -2.127 -25.209 3.259 1.00 0.00 H new ATOM 0 HA SER A 2 -1.984 -28.051 2.435 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.481 -27.957 2.448 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.787 -27.720 4.040 1.00 0.00 H new ATOM 0 HG SER A 2 -5.443 -26.167 3.563 1.00 0.00 H new ATOM 19 N SER A 3 -3.174 -25.432 0.789 1.00 0.00 N ATOM 20 CA SER A 3 -3.368 -24.879 -0.546 1.00 0.00 C ATOM 21 C SER A 3 -2.946 -23.413 -0.594 1.00 0.00 C ATOM 22 O SER A 3 -3.191 -22.654 0.342 1.00 0.00 O ATOM 23 CB SER A 3 -4.832 -25.013 -0.970 1.00 0.00 C ATOM 24 OG SER A 3 -5.272 -26.356 -0.863 1.00 0.00 O ATOM 0 H SER A 3 -3.474 -24.819 1.547 1.00 0.00 H new ATOM 0 HA SER A 3 -2.743 -25.442 -1.239 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.455 -24.372 -0.346 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.949 -24.669 -1.998 1.00 0.00 H new ATOM 0 HG SER A 3 -6.211 -26.416 -1.138 1.00 0.00 H new ATOM 30 N GLY A 4 -2.308 -23.023 -1.694 1.00 0.00 N ATOM 31 CA GLY A 4 -1.861 -21.651 -1.845 1.00 0.00 C ATOM 32 C GLY A 4 -2.281 -21.047 -3.170 1.00 0.00 C ATOM 33 O GLY A 4 -1.789 -21.446 -4.225 1.00 0.00 O ATOM 0 H GLY A 4 -2.093 -23.633 -2.483 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.264 -21.049 -1.031 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.775 -21.615 -1.761 1.00 0.00 H new ATOM 37 N SER A 5 -3.193 -20.082 -3.117 1.00 0.00 N ATOM 38 CA SER A 5 -3.683 -19.425 -4.323 1.00 0.00 C ATOM 39 C SER A 5 -4.253 -18.048 -3.999 1.00 0.00 C ATOM 40 O SER A 5 -4.639 -17.775 -2.862 1.00 0.00 O ATOM 41 CB SER A 5 -4.752 -20.286 -4.999 1.00 0.00 C ATOM 42 OG SER A 5 -4.242 -21.564 -5.333 1.00 0.00 O ATOM 0 H SER A 5 -3.608 -19.737 -2.251 1.00 0.00 H new ATOM 0 HA SER A 5 -2.842 -19.299 -5.005 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.609 -20.395 -4.334 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.109 -19.787 -5.900 1.00 0.00 H new ATOM 0 HG SER A 5 -3.265 -21.555 -5.262 1.00 0.00 H new ATOM 48 N SER A 6 -4.301 -17.182 -5.006 1.00 0.00 N ATOM 49 CA SER A 6 -4.820 -15.831 -4.829 1.00 0.00 C ATOM 50 C SER A 6 -5.725 -15.439 -5.993 1.00 0.00 C ATOM 51 O SER A 6 -5.298 -15.423 -7.147 1.00 0.00 O ATOM 52 CB SER A 6 -3.668 -14.832 -4.705 1.00 0.00 C ATOM 53 OG SER A 6 -3.078 -14.891 -3.417 1.00 0.00 O ATOM 0 H SER A 6 -3.987 -17.392 -5.953 1.00 0.00 H new ATOM 0 HA SER A 6 -5.409 -15.812 -3.912 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.915 -15.045 -5.464 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.035 -13.823 -4.894 1.00 0.00 H new ATOM 0 HG SER A 6 -2.343 -14.244 -3.364 1.00 0.00 H new ATOM 59 N GLY A 7 -6.978 -15.123 -5.681 1.00 0.00 N ATOM 60 CA GLY A 7 -7.924 -14.735 -6.711 1.00 0.00 C ATOM 61 C GLY A 7 -7.936 -13.239 -6.954 1.00 0.00 C ATOM 62 O GLY A 7 -7.890 -12.789 -8.099 1.00 0.00 O ATOM 0 H GLY A 7 -7.355 -15.129 -4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.676 -15.249 -7.640 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.923 -15.061 -6.423 1.00 0.00 H new ATOM 66 N ILE A 8 -7.999 -12.466 -5.875 1.00 0.00 N ATOM 67 CA ILE A 8 -8.017 -11.012 -5.977 1.00 0.00 C ATOM 68 C ILE A 8 -6.756 -10.493 -6.659 1.00 0.00 C ATOM 69 O ILE A 8 -5.675 -11.063 -6.508 1.00 0.00 O ATOM 70 CB ILE A 8 -8.146 -10.352 -4.591 1.00 0.00 C ATOM 71 CG1 ILE A 8 -6.995 -10.790 -3.684 1.00 0.00 C ATOM 72 CG2 ILE A 8 -9.487 -10.701 -3.962 1.00 0.00 C ATOM 73 CD1 ILE A 8 -5.783 -9.888 -3.767 1.00 0.00 C ATOM 0 H ILE A 8 -8.038 -12.822 -4.920 1.00 0.00 H new ATOM 0 HA ILE A 8 -8.887 -10.749 -6.578 1.00 0.00 H new ATOM 0 HB ILE A 8 -8.095 -9.270 -4.713 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.347 -10.819 -2.653 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.701 -11.806 -3.949 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -9.564 -10.228 -2.983 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.293 -10.343 -4.602 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.566 -11.782 -3.849 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.007 -10.259 -3.098 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.406 -9.878 -4.790 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.062 -8.876 -3.473 1.00 0.00 H new ATOM 85 N LYS A 9 -6.900 -9.407 -7.410 1.00 0.00 N ATOM 86 CA LYS A 9 -5.773 -8.807 -8.114 1.00 0.00 C ATOM 87 C LYS A 9 -5.477 -7.410 -7.577 1.00 0.00 C ATOM 88 O LYS A 9 -5.160 -6.497 -8.339 1.00 0.00 O ATOM 89 CB LYS A 9 -6.061 -8.737 -9.615 1.00 0.00 C ATOM 90 CG LYS A 9 -5.644 -9.986 -10.373 1.00 0.00 C ATOM 91 CD LYS A 9 -6.746 -11.031 -10.376 1.00 0.00 C ATOM 92 CE LYS A 9 -7.717 -10.815 -11.526 1.00 0.00 C ATOM 93 NZ LYS A 9 -7.104 -11.153 -12.841 1.00 0.00 N ATOM 0 H LYS A 9 -7.788 -8.924 -7.547 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.898 -9.435 -7.947 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.128 -8.571 -9.764 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.542 -7.876 -10.036 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.389 -9.722 -11.399 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.746 -10.405 -9.920 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.306 -12.025 -10.452 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.287 -10.994 -9.430 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.605 -11.428 -11.371 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.044 -9.775 -11.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.854 -11.290 -13.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.480 -10.377 -13.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.549 -12.028 -12.751 1.00 0.00 H new ATOM 107 N GLN A 10 -5.582 -7.252 -6.262 1.00 0.00 N ATOM 108 CA GLN A 10 -5.325 -5.966 -5.624 1.00 0.00 C ATOM 109 C GLN A 10 -4.017 -5.999 -4.840 1.00 0.00 C ATOM 110 O GLN A 10 -3.934 -5.473 -3.730 1.00 0.00 O ATOM 111 CB GLN A 10 -6.481 -5.593 -4.695 1.00 0.00 C ATOM 112 CG GLN A 10 -7.705 -5.067 -5.428 1.00 0.00 C ATOM 113 CD GLN A 10 -8.627 -6.176 -5.895 1.00 0.00 C ATOM 114 OE1 GLN A 10 -8.612 -6.560 -7.064 1.00 0.00 O ATOM 115 NE2 GLN A 10 -9.437 -6.697 -4.980 1.00 0.00 N ATOM 0 H GLN A 10 -5.843 -7.998 -5.617 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.240 -5.212 -6.406 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.765 -6.469 -4.112 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.139 -4.837 -3.988 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -8.256 -4.394 -4.771 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.384 -4.480 -6.289 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -9.416 -6.348 -4.022 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.080 -7.446 -5.236 1.00 0.00 H new ATOM 124 N HIS A 11 -2.998 -6.621 -5.424 1.00 0.00 N ATOM 125 CA HIS A 11 -1.694 -6.723 -4.780 1.00 0.00 C ATOM 126 C HIS A 11 -0.718 -5.707 -5.366 1.00 0.00 C ATOM 127 O HIS A 11 -0.446 -5.714 -6.567 1.00 0.00 O ATOM 128 CB HIS A 11 -1.133 -8.137 -4.937 1.00 0.00 C ATOM 129 CG HIS A 11 -1.103 -8.615 -6.355 1.00 0.00 C ATOM 130 ND1 HIS A 11 -2.146 -9.302 -6.940 1.00 0.00 N ATOM 131 CD2 HIS A 11 -0.148 -8.501 -7.308 1.00 0.00 C ATOM 132 CE1 HIS A 11 -1.833 -9.592 -8.190 1.00 0.00 C ATOM 133 NE2 HIS A 11 -0.627 -9.116 -8.439 1.00 0.00 N ATOM 0 H HIS A 11 -3.050 -7.062 -6.342 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.822 -6.507 -3.719 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.122 -8.165 -4.531 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.734 -8.825 -4.343 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.811 -8.017 -7.199 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.458 -10.128 -8.890 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.131 -9.193 -9.327 1.00 0.00 H new ATOM 141 N CYS A 12 -0.193 -4.836 -4.511 1.00 0.00 N ATOM 142 CA CYS A 12 0.751 -3.813 -4.943 1.00 0.00 C ATOM 143 C CYS A 12 1.934 -4.440 -5.676 1.00 0.00 C ATOM 144 O CYS A 12 2.579 -5.356 -5.166 1.00 0.00 O ATOM 145 CB CYS A 12 1.251 -3.009 -3.741 1.00 0.00 C ATOM 146 SG CYS A 12 1.784 -1.316 -4.148 1.00 0.00 S ATOM 0 H CYS A 12 -0.406 -4.818 -3.514 1.00 0.00 H new ATOM 0 HA CYS A 12 0.233 -3.143 -5.629 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.457 -2.959 -2.995 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.085 -3.541 -3.283 1.00 0.00 H new ATOM 151 N ARG A 13 2.212 -3.939 -6.875 1.00 0.00 N ATOM 152 CA ARG A 13 3.316 -4.450 -7.679 1.00 0.00 C ATOM 153 C ARG A 13 4.637 -3.816 -7.255 1.00 0.00 C ATOM 154 O ARG A 13 5.688 -4.101 -7.829 1.00 0.00 O ATOM 155 CB ARG A 13 3.062 -4.180 -9.163 1.00 0.00 C ATOM 156 CG ARG A 13 2.121 -5.182 -9.812 1.00 0.00 C ATOM 157 CD ARG A 13 1.477 -4.611 -11.065 1.00 0.00 C ATOM 158 NE ARG A 13 0.235 -3.901 -10.767 1.00 0.00 N ATOM 159 CZ ARG A 13 -0.296 -2.983 -11.567 1.00 0.00 C ATOM 160 NH1 ARG A 13 0.302 -2.665 -12.706 1.00 0.00 N ATOM 161 NH2 ARG A 13 -1.429 -2.381 -11.227 1.00 0.00 N ATOM 0 H ARG A 13 1.688 -3.180 -7.311 1.00 0.00 H new ATOM 0 HA ARG A 13 3.381 -5.526 -7.518 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.647 -3.179 -9.275 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.014 -4.192 -9.694 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.671 -6.088 -10.065 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.346 -5.468 -9.101 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.175 -3.931 -11.554 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.273 -5.419 -11.768 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.250 -4.122 -9.898 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.173 -3.126 -12.971 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.108 -1.960 -13.318 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.892 -2.623 -10.351 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.836 -1.676 -11.842 1.00 0.00 H new ATOM 175 N PHE A 14 4.576 -2.953 -6.246 1.00 0.00 N ATOM 176 CA PHE A 14 5.767 -2.276 -5.745 1.00 0.00 C ATOM 177 C PHE A 14 6.297 -2.965 -4.491 1.00 0.00 C ATOM 178 O PHE A 14 7.432 -3.442 -4.463 1.00 0.00 O ATOM 179 CB PHE A 14 5.456 -0.809 -5.443 1.00 0.00 C ATOM 180 CG PHE A 14 5.424 0.061 -6.666 1.00 0.00 C ATOM 181 CD1 PHE A 14 6.600 0.469 -7.274 1.00 0.00 C ATOM 182 CD2 PHE A 14 4.217 0.472 -7.208 1.00 0.00 C ATOM 183 CE1 PHE A 14 6.573 1.270 -8.400 1.00 0.00 C ATOM 184 CE2 PHE A 14 4.183 1.273 -8.334 1.00 0.00 C ATOM 185 CZ PHE A 14 5.363 1.672 -8.931 1.00 0.00 C ATOM 0 H PHE A 14 3.714 -2.706 -5.759 1.00 0.00 H new ATOM 0 HA PHE A 14 6.535 -2.325 -6.517 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.492 -0.747 -4.937 1.00 0.00 H new ATOM 0 HB3 PHE A 14 6.204 -0.422 -4.751 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.549 0.158 -6.863 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.292 0.163 -6.745 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.497 1.581 -8.864 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.235 1.586 -8.746 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.340 2.297 -9.811 1.00 0.00 H new ATOM 195 N CYS A 15 5.467 -3.013 -3.454 1.00 0.00 N ATOM 196 CA CYS A 15 5.850 -3.641 -2.196 1.00 0.00 C ATOM 197 C CYS A 15 5.423 -5.106 -2.167 1.00 0.00 C ATOM 198 O CYS A 15 5.701 -5.827 -1.208 1.00 0.00 O ATOM 199 CB CYS A 15 5.224 -2.893 -1.017 1.00 0.00 C ATOM 200 SG CYS A 15 3.421 -2.668 -1.151 1.00 0.00 S ATOM 0 H CYS A 15 4.524 -2.624 -3.461 1.00 0.00 H new ATOM 0 HA CYS A 15 6.936 -3.595 -2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.444 -3.436 -0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.696 -1.914 -0.930 1.00 0.00 H new ATOM 205 N LYS A 16 4.746 -5.540 -3.225 1.00 0.00 N ATOM 206 CA LYS A 16 4.281 -6.918 -3.324 1.00 0.00 C ATOM 207 C LYS A 16 3.401 -7.282 -2.132 1.00 0.00 C ATOM 208 O LYS A 16 3.534 -8.362 -1.556 1.00 0.00 O ATOM 209 CB LYS A 16 5.473 -7.875 -3.403 1.00 0.00 C ATOM 210 CG LYS A 16 6.060 -8.001 -4.798 1.00 0.00 C ATOM 211 CD LYS A 16 7.067 -6.900 -5.081 1.00 0.00 C ATOM 212 CE LYS A 16 8.382 -7.147 -4.356 1.00 0.00 C ATOM 213 NZ LYS A 16 9.244 -8.116 -5.086 1.00 0.00 N ATOM 0 H LYS A 16 4.507 -4.956 -4.027 1.00 0.00 H new ATOM 0 HA LYS A 16 3.687 -7.011 -4.233 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.250 -7.531 -2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.160 -8.861 -3.059 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.543 -8.973 -4.904 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.259 -7.961 -5.536 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.248 -6.838 -6.154 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.654 -5.940 -4.771 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.915 -6.203 -4.239 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.179 -7.525 -3.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.130 -8.257 -4.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.746 -9.025 -5.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.459 -7.744 -6.033 1.00 0.00 H new ATOM 227 N LYS A 17 2.501 -6.376 -1.768 1.00 0.00 N ATOM 228 CA LYS A 17 1.597 -6.602 -0.647 1.00 0.00 C ATOM 229 C LYS A 17 0.227 -7.060 -1.137 1.00 0.00 C ATOM 230 O LYS A 17 -0.010 -7.166 -2.340 1.00 0.00 O ATOM 231 CB LYS A 17 1.453 -5.325 0.184 1.00 0.00 C ATOM 232 CG LYS A 17 2.539 -5.155 1.232 1.00 0.00 C ATOM 233 CD LYS A 17 2.423 -3.818 1.944 1.00 0.00 C ATOM 234 CE LYS A 17 3.628 -3.554 2.834 1.00 0.00 C ATOM 235 NZ LYS A 17 3.651 -2.152 3.335 1.00 0.00 N ATOM 0 H LYS A 17 2.378 -5.477 -2.234 1.00 0.00 H new ATOM 0 HA LYS A 17 2.021 -7.388 -0.023 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.466 -4.464 -0.484 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.481 -5.331 0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.472 -5.963 1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.518 -5.232 0.759 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.331 -3.019 1.208 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.514 -3.803 2.546 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.612 -4.242 3.680 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.543 -3.755 2.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.487 -2.012 3.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.691 -1.496 2.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.790 -1.967 3.889 1.00 0.00 H new ATOM 249 N LYS A 18 -0.673 -7.328 -0.197 1.00 0.00 N ATOM 250 CA LYS A 18 -2.021 -7.771 -0.532 1.00 0.00 C ATOM 251 C LYS A 18 -3.067 -6.832 0.062 1.00 0.00 C ATOM 252 O LYS A 18 -2.990 -6.465 1.234 1.00 0.00 O ATOM 253 CB LYS A 18 -2.253 -9.196 -0.024 1.00 0.00 C ATOM 254 CG LYS A 18 -1.415 -10.241 -0.740 1.00 0.00 C ATOM 255 CD LYS A 18 -1.563 -11.610 -0.098 1.00 0.00 C ATOM 256 CE LYS A 18 -1.134 -12.720 -1.046 1.00 0.00 C ATOM 257 NZ LYS A 18 0.308 -12.617 -1.404 1.00 0.00 N ATOM 0 H LYS A 18 -0.493 -7.246 0.804 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.121 -7.757 -1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.031 -9.233 1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.307 -9.447 -0.139 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.715 -10.295 -1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.367 -9.942 -0.724 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.962 -11.654 0.811 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.601 -11.764 0.198 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.325 -13.688 -0.582 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.737 -12.677 -1.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.573 -13.419 -2.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.476 -11.727 -1.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.883 -12.633 -0.537 1.00 0.00 H new ATOM 271 N TYR A 19 -4.042 -6.449 -0.754 1.00 0.00 N ATOM 272 CA TYR A 19 -5.102 -5.552 -0.310 1.00 0.00 C ATOM 273 C TYR A 19 -6.474 -6.095 -0.698 1.00 0.00 C ATOM 274 O TYR A 19 -6.626 -6.745 -1.732 1.00 0.00 O ATOM 275 CB TYR A 19 -4.905 -4.158 -0.909 1.00 0.00 C ATOM 276 CG TYR A 19 -4.060 -3.244 -0.050 1.00 0.00 C ATOM 277 CD1 TYR A 19 -4.619 -2.545 1.013 1.00 0.00 C ATOM 278 CD2 TYR A 19 -2.704 -3.079 -0.302 1.00 0.00 C ATOM 279 CE1 TYR A 19 -3.852 -1.708 1.800 1.00 0.00 C ATOM 280 CE2 TYR A 19 -1.928 -2.246 0.481 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.507 -1.562 1.530 1.00 0.00 C ATOM 282 OH TYR A 19 -1.738 -0.730 2.311 1.00 0.00 O ATOM 0 H TYR A 19 -4.120 -6.746 -1.727 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.052 -5.483 0.777 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.438 -4.255 -1.889 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.881 -3.697 -1.065 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.671 -2.658 1.228 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.248 -3.611 -1.124 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.303 -1.171 2.622 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.874 -2.131 0.273 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.092 -0.256 1.747 1.00 0.00 H new ATOM 292 N SER A 20 -7.470 -5.822 0.138 1.00 0.00 N ATOM 293 CA SER A 20 -8.829 -6.285 -0.114 1.00 0.00 C ATOM 294 C SER A 20 -9.495 -5.447 -1.202 1.00 0.00 C ATOM 295 O SER A 20 -9.922 -5.972 -2.231 1.00 0.00 O ATOM 296 CB SER A 20 -9.658 -6.225 1.170 1.00 0.00 C ATOM 297 OG SER A 20 -9.084 -7.028 2.186 1.00 0.00 O ATOM 0 H SER A 20 -7.361 -5.282 0.996 1.00 0.00 H new ATOM 0 HA SER A 20 -8.776 -7.319 -0.456 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.727 -5.193 1.514 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.674 -6.562 0.966 1.00 0.00 H new ATOM 0 HG SER A 20 -9.632 -6.971 2.997 1.00 0.00 H new ATOM 303 N ASP A 21 -9.580 -4.143 -0.967 1.00 0.00 N ATOM 304 CA ASP A 21 -10.192 -3.231 -1.926 1.00 0.00 C ATOM 305 C ASP A 21 -9.134 -2.590 -2.818 1.00 0.00 C ATOM 306 O ASP A 21 -8.072 -2.184 -2.347 1.00 0.00 O ATOM 307 CB ASP A 21 -10.986 -2.147 -1.196 1.00 0.00 C ATOM 308 CG ASP A 21 -11.737 -2.688 0.005 1.00 0.00 C ATOM 309 OD1 ASP A 21 -11.089 -2.948 1.041 1.00 0.00 O ATOM 310 OD2 ASP A 21 -12.971 -2.852 -0.091 1.00 0.00 O ATOM 0 H ASP A 21 -9.233 -3.693 -0.120 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.871 -3.807 -2.555 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.306 -1.360 -0.871 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.694 -1.691 -1.888 1.00 0.00 H new ATOM 315 N VAL A 22 -9.431 -2.503 -4.111 1.00 0.00 N ATOM 316 CA VAL A 22 -8.506 -1.911 -5.070 1.00 0.00 C ATOM 317 C VAL A 22 -8.254 -0.441 -4.756 1.00 0.00 C ATOM 318 O VAL A 22 -7.108 0.001 -4.676 1.00 0.00 O ATOM 319 CB VAL A 22 -9.037 -2.033 -6.511 1.00 0.00 C ATOM 320 CG1 VAL A 22 -10.248 -1.134 -6.712 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.942 -1.698 -7.512 1.00 0.00 C ATOM 0 H VAL A 22 -10.305 -2.835 -4.518 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.569 -2.463 -4.988 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.348 -3.064 -6.679 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.609 -1.234 -7.736 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.037 -1.426 -6.019 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.967 -0.098 -6.526 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.335 -1.789 -8.525 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.598 -0.677 -7.347 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.108 -2.387 -7.383 1.00 0.00 H new ATOM 331 N LYS A 23 -9.333 0.314 -4.577 1.00 0.00 N ATOM 332 CA LYS A 23 -9.231 1.735 -4.269 1.00 0.00 C ATOM 333 C LYS A 23 -8.245 1.976 -3.130 1.00 0.00 C ATOM 334 O LYS A 23 -7.539 2.983 -3.110 1.00 0.00 O ATOM 335 CB LYS A 23 -10.604 2.297 -3.897 1.00 0.00 C ATOM 336 CG LYS A 23 -11.368 1.432 -2.909 1.00 0.00 C ATOM 337 CD LYS A 23 -12.868 1.523 -3.132 1.00 0.00 C ATOM 338 CE LYS A 23 -13.356 0.443 -4.085 1.00 0.00 C ATOM 339 NZ LYS A 23 -14.627 0.830 -4.758 1.00 0.00 N ATOM 0 H LYS A 23 -10.289 -0.036 -4.640 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.864 2.248 -5.158 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.477 3.293 -3.473 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.199 2.410 -4.803 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.047 0.395 -3.008 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.131 1.744 -1.892 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.385 1.428 -2.177 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.118 2.505 -3.534 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.591 0.250 -4.837 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.505 -0.486 -3.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.926 0.068 -5.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.364 0.990 -4.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.479 1.703 -5.304 1.00 0.00 H new ATOM 353 N ASN A 24 -8.202 1.043 -2.184 1.00 0.00 N ATOM 354 CA ASN A 24 -7.302 1.154 -1.042 1.00 0.00 C ATOM 355 C ASN A 24 -5.845 1.085 -1.489 1.00 0.00 C ATOM 356 O ASN A 24 -4.976 1.741 -0.914 1.00 0.00 O ATOM 357 CB ASN A 24 -7.590 0.043 -0.030 1.00 0.00 C ATOM 358 CG ASN A 24 -8.974 0.159 0.578 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.873 0.761 -0.010 1.00 0.00 O ATOM 360 ND2 ASN A 24 -9.152 -0.419 1.760 1.00 0.00 N ATOM 0 H ASN A 24 -8.780 0.202 -2.186 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.473 2.121 -0.569 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.492 -0.926 -0.520 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.844 0.076 0.764 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.063 -0.375 2.217 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.378 -0.907 2.211 1.00 0.00 H new ATOM 367 N LEU A 25 -5.585 0.286 -2.519 1.00 0.00 N ATOM 368 CA LEU A 25 -4.233 0.131 -3.045 1.00 0.00 C ATOM 369 C LEU A 25 -3.785 1.394 -3.774 1.00 0.00 C ATOM 370 O LEU A 25 -2.773 2.000 -3.421 1.00 0.00 O ATOM 371 CB LEU A 25 -4.167 -1.069 -3.991 1.00 0.00 C ATOM 372 CG LEU A 25 -2.949 -1.130 -4.913 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.679 -1.350 -4.107 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.121 -2.230 -5.951 1.00 0.00 C ATOM 0 H LEU A 25 -6.293 -0.264 -3.006 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.560 -0.040 -2.205 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.191 -1.980 -3.393 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.065 -1.070 -4.608 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.863 -0.176 -5.433 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.823 -1.391 -4.781 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.548 -0.528 -3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.754 -2.289 -3.559 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.245 -2.259 -6.599 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.233 -3.191 -5.448 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.009 -2.029 -6.550 1.00 0.00 H new ATOM 386 N ILE A 26 -4.545 1.784 -4.792 1.00 0.00 N ATOM 387 CA ILE A 26 -4.227 2.976 -5.569 1.00 0.00 C ATOM 388 C ILE A 26 -3.707 4.094 -4.672 1.00 0.00 C ATOM 389 O ILE A 26 -2.667 4.693 -4.947 1.00 0.00 O ATOM 390 CB ILE A 26 -5.455 3.486 -6.345 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.780 2.542 -7.505 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.210 4.898 -6.857 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.739 1.434 -7.132 1.00 0.00 C ATOM 0 H ILE A 26 -5.385 1.292 -5.098 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.451 2.692 -6.279 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.310 3.509 -5.669 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.207 3.120 -8.325 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.854 2.101 -7.874 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.087 5.244 -7.403 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.022 5.563 -6.014 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.345 4.899 -7.521 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.924 0.804 -8.002 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.306 0.832 -6.333 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.680 1.866 -6.791 1.00 0.00 H new ATOM 405 N LYS A 27 -4.436 4.370 -3.596 1.00 0.00 N ATOM 406 CA LYS A 27 -4.048 5.414 -2.655 1.00 0.00 C ATOM 407 C LYS A 27 -2.748 5.050 -1.945 1.00 0.00 C ATOM 408 O LYS A 27 -1.834 5.870 -1.843 1.00 0.00 O ATOM 409 CB LYS A 27 -5.158 5.639 -1.625 1.00 0.00 C ATOM 410 CG LYS A 27 -5.043 6.962 -0.888 1.00 0.00 C ATOM 411 CD LYS A 27 -5.671 6.886 0.494 1.00 0.00 C ATOM 412 CE LYS A 27 -4.775 6.143 1.473 1.00 0.00 C ATOM 413 NZ LYS A 27 -5.369 6.090 2.838 1.00 0.00 N ATOM 0 H LYS A 27 -5.300 3.885 -3.354 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.890 6.335 -3.217 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.124 5.596 -2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.140 4.826 -0.900 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.993 7.239 -0.797 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.530 7.746 -1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.860 7.893 0.865 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.636 6.384 0.429 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.604 5.129 1.112 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.802 6.633 1.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.728 5.576 3.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.508 7.057 3.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.286 5.600 2.799 1.00 0.00 H new ATOM 427 N HIS A 28 -2.670 3.816 -1.456 1.00 0.00 N ATOM 428 CA HIS A 28 -1.480 3.344 -0.757 1.00 0.00 C ATOM 429 C HIS A 28 -0.215 3.731 -1.517 1.00 0.00 C ATOM 430 O HIS A 28 0.719 4.290 -0.941 1.00 0.00 O ATOM 431 CB HIS A 28 -1.538 1.827 -0.577 1.00 0.00 C ATOM 432 CG HIS A 28 -0.188 1.184 -0.481 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.497 1.046 0.708 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.602 0.638 -1.434 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.651 0.445 0.481 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.739 0.186 -0.811 1.00 0.00 N ATOM 0 H HIS A 28 -3.417 3.125 -1.531 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.452 3.818 0.224 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.106 1.598 0.325 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.081 1.390 -1.415 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.164 1.359 1.620 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.380 0.570 -2.489 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.396 0.206 1.225 1.00 0.00 H new ATOM 444 N ILE A 29 -0.191 3.428 -2.810 1.00 0.00 N ATOM 445 CA ILE A 29 0.959 3.744 -3.647 1.00 0.00 C ATOM 446 C ILE A 29 1.295 5.230 -3.581 1.00 0.00 C ATOM 447 O ILE A 29 2.457 5.620 -3.702 1.00 0.00 O ATOM 448 CB ILE A 29 0.712 3.350 -5.116 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.359 1.865 -5.215 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.936 3.667 -5.962 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.479 1.523 -6.428 1.00 0.00 C ATOM 0 H ILE A 29 -0.955 2.964 -3.301 1.00 0.00 H new ATOM 0 HA ILE A 29 1.799 3.166 -3.261 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.129 3.930 -5.497 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.280 1.282 -5.243 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.180 1.567 -4.315 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.746 3.383 -6.997 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.146 4.735 -5.911 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.793 3.110 -5.584 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.691 0.454 -6.434 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.416 2.079 -6.392 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.066 1.789 -7.334 1.00 0.00 H new ATOM 463 N ARG A 30 0.271 6.055 -3.387 1.00 0.00 N ATOM 464 CA ARG A 30 0.458 7.498 -3.304 1.00 0.00 C ATOM 465 C ARG A 30 0.944 7.904 -1.916 1.00 0.00 C ATOM 466 O ARG A 30 1.351 9.046 -1.699 1.00 0.00 O ATOM 467 CB ARG A 30 -0.850 8.223 -3.630 1.00 0.00 C ATOM 468 CG ARG A 30 -1.448 7.826 -4.969 1.00 0.00 C ATOM 469 CD ARG A 30 -0.935 8.713 -6.093 1.00 0.00 C ATOM 470 NE ARG A 30 0.513 8.614 -6.251 1.00 0.00 N ATOM 471 CZ ARG A 30 1.114 7.643 -6.930 1.00 0.00 C ATOM 472 NH1 ARG A 30 0.394 6.693 -7.511 1.00 0.00 N ATOM 473 NH2 ARG A 30 2.437 7.621 -7.029 1.00 0.00 N ATOM 0 H ARG A 30 -0.696 5.748 -3.284 1.00 0.00 H new ATOM 0 HA ARG A 30 1.216 7.783 -4.034 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.575 8.018 -2.843 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.671 9.298 -3.626 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.203 6.786 -5.184 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.535 7.894 -4.918 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.422 8.432 -7.027 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.208 9.749 -5.890 1.00 0.00 H new ATOM 0 HE ARG A 30 1.095 9.330 -5.816 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.623 6.707 -7.437 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.857 5.948 -8.032 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.994 8.350 -6.583 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.897 6.875 -7.551 1.00 0.00 H new ATOM 487 N ASP A 31 0.898 6.963 -0.980 1.00 0.00 N ATOM 488 CA ASP A 31 1.335 7.222 0.388 1.00 0.00 C ATOM 489 C ASP A 31 2.736 6.668 0.625 1.00 0.00 C ATOM 490 O ASP A 31 3.639 7.394 1.039 1.00 0.00 O ATOM 491 CB ASP A 31 0.353 6.605 1.385 1.00 0.00 C ATOM 492 CG ASP A 31 -0.832 7.508 1.665 1.00 0.00 C ATOM 493 OD1 ASP A 31 -1.608 7.778 0.725 1.00 0.00 O ATOM 494 OD2 ASP A 31 -0.983 7.946 2.825 1.00 0.00 O ATOM 0 H ASP A 31 0.563 6.014 -1.143 1.00 0.00 H new ATOM 0 HA ASP A 31 1.361 8.301 0.537 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.004 5.652 0.996 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.873 6.393 2.319 1.00 0.00 H new ATOM 499 N MET A 32 2.909 5.377 0.361 1.00 0.00 N ATOM 500 CA MET A 32 4.200 4.726 0.546 1.00 0.00 C ATOM 501 C MET A 32 5.084 4.912 -0.683 1.00 0.00 C ATOM 502 O MET A 32 6.267 5.233 -0.567 1.00 0.00 O ATOM 503 CB MET A 32 4.008 3.235 0.829 1.00 0.00 C ATOM 504 CG MET A 32 3.350 2.950 2.170 1.00 0.00 C ATOM 505 SD MET A 32 4.240 3.694 3.551 1.00 0.00 S ATOM 506 CE MET A 32 5.107 2.269 4.202 1.00 0.00 C ATOM 0 H MET A 32 2.171 4.761 0.018 1.00 0.00 H new ATOM 0 HA MET A 32 4.693 5.190 1.400 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.401 2.798 0.036 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.978 2.740 0.797 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.327 3.327 2.156 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.290 1.872 2.319 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.704 2.568 5.064 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.385 1.511 4.506 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.761 1.858 3.433 1.00 0.00 H new ATOM 516 N HIS A 33 4.503 4.708 -1.861 1.00 0.00 N ATOM 517 CA HIS A 33 5.238 4.854 -3.112 1.00 0.00 C ATOM 518 C HIS A 33 5.039 6.248 -3.700 1.00 0.00 C ATOM 519 O HIS A 33 4.602 6.394 -4.842 1.00 0.00 O ATOM 520 CB HIS A 33 4.789 3.794 -4.119 1.00 0.00 C ATOM 521 CG HIS A 33 4.825 2.399 -3.576 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.937 1.856 -2.968 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.876 1.434 -3.550 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.671 0.618 -2.593 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.426 0.337 -2.935 1.00 0.00 N ATOM 0 H HIS A 33 3.525 4.441 -1.975 1.00 0.00 H new ATOM 0 HA HIS A 33 6.298 4.717 -2.900 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.774 4.022 -4.446 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.428 3.849 -5.001 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.826 2.336 -2.829 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.872 1.513 -3.941 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.355 -0.051 -2.092 1.00 0.00 H new ATOM 533 N ASP A 34 5.362 7.268 -2.913 1.00 0.00 N ATOM 534 CA ASP A 34 5.219 8.650 -3.356 1.00 0.00 C ATOM 535 C ASP A 34 6.583 9.278 -3.627 1.00 0.00 C ATOM 536 O ASP A 34 7.134 10.005 -2.800 1.00 0.00 O ATOM 537 CB ASP A 34 4.467 9.469 -2.305 1.00 0.00 C ATOM 538 CG ASP A 34 4.804 10.946 -2.372 1.00 0.00 C ATOM 539 OD1 ASP A 34 4.279 11.633 -3.272 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.593 11.413 -1.525 1.00 0.00 O ATOM 0 H ASP A 34 5.725 7.164 -1.965 1.00 0.00 H new ATOM 0 HA ASP A 34 4.648 8.651 -4.284 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.394 9.337 -2.445 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.708 9.089 -1.312 1.00 0.00 H new ATOM 545 N PRO A 35 7.141 8.991 -4.812 1.00 0.00 N ATOM 546 CA PRO A 35 8.448 9.516 -5.219 1.00 0.00 C ATOM 547 C PRO A 35 8.410 11.016 -5.490 1.00 0.00 C ATOM 548 O PRO A 35 7.530 11.506 -6.197 1.00 0.00 O ATOM 549 CB PRO A 35 8.753 8.748 -6.508 1.00 0.00 C ATOM 550 CG PRO A 35 7.418 8.363 -7.045 1.00 0.00 C ATOM 551 CD PRO A 35 6.540 8.131 -5.846 1.00 0.00 C ATOM 0 HA PRO A 35 9.200 9.386 -4.441 1.00 0.00 H new ATOM 0 HB2 PRO A 35 9.301 9.368 -7.218 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.368 7.870 -6.310 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.011 9.150 -7.680 1.00 0.00 H new ATOM 0 HG3 PRO A 35 7.488 7.464 -7.657 1.00 0.00 H new ATOM 0 HD2 PRO A 35 5.505 8.407 -6.046 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.538 7.083 -5.546 1.00 0.00 H new ATOM 559 N GLN A 36 9.371 11.740 -4.924 1.00 0.00 N ATOM 560 CA GLN A 36 9.446 13.184 -5.104 1.00 0.00 C ATOM 561 C GLN A 36 10.719 13.574 -5.849 1.00 0.00 C ATOM 562 O GLN A 36 10.691 14.419 -6.745 1.00 0.00 O ATOM 563 CB GLN A 36 9.397 13.893 -3.750 1.00 0.00 C ATOM 564 CG GLN A 36 10.557 13.536 -2.834 1.00 0.00 C ATOM 565 CD GLN A 36 11.754 14.445 -3.028 1.00 0.00 C ATOM 566 OE1 GLN A 36 11.629 15.554 -3.549 1.00 0.00 O ATOM 567 NE2 GLN A 36 12.925 13.980 -2.609 1.00 0.00 N ATOM 0 H GLN A 36 10.108 11.349 -4.337 1.00 0.00 H new ATOM 0 HA GLN A 36 8.587 13.495 -5.699 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.392 14.971 -3.913 1.00 0.00 H new ATOM 0 HB3 GLN A 36 8.461 13.642 -3.251 1.00 0.00 H new ATOM 0 HG2 GLN A 36 10.227 13.593 -1.797 1.00 0.00 H new ATOM 0 HG3 GLN A 36 10.856 12.504 -3.018 1.00 0.00 H new ATOM 0 HE21 GLN A 36 12.984 13.055 -2.183 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.766 14.548 -2.713 1.00 0.00 H new ATOM 576 N ASP A 37 11.832 12.954 -5.473 1.00 0.00 N ATOM 577 CA ASP A 37 13.115 13.236 -6.106 1.00 0.00 C ATOM 578 C ASP A 37 13.042 12.997 -7.611 1.00 0.00 C ATOM 579 O ASP A 37 14.052 13.158 -8.295 1.00 0.00 O ATOM 580 CB ASP A 37 14.212 12.366 -5.492 1.00 0.00 C ATOM 581 CG ASP A 37 14.155 10.931 -5.978 1.00 0.00 C ATOM 582 OD1 ASP A 37 14.365 10.707 -7.188 1.00 0.00 O ATOM 583 OD2 ASP A 37 13.898 10.033 -5.149 1.00 0.00 O ATOM 0 H ASP A 37 11.872 12.253 -4.733 1.00 0.00 H new ATOM 0 HA ASP A 37 13.355 14.285 -5.934 1.00 0.00 H new ATOM 0 HB2 ASP A 37 15.186 12.790 -5.735 1.00 0.00 H new ATOM 0 HB3 ASP A 37 14.119 12.382 -4.406 1.00 0.00 H new TER 588 ASP A 37 HETATM 589 ZN ZN A 181 2.842 -0.677 -2.105 1.00 0.00 ZN