USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 248 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 21 HIS HE2 : A 21 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD Set 1.1: A 15 SER OG : rot -160:sc= 0.234 USER MOD Set 1.2: A 19 LYS NZ :NH3+ 157:sc= 0.241 (180deg=-0.0159) USER MOD Single : A 1 LYS N :NH3+ -167:sc= -0.0212 (180deg=-0.233) USER MOD Single : A 1 LYS NZ :NH3+ -138:sc= 0 (180deg=-1.06) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -2.56! C(o=-2.6!,f=-4.4!) USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-0.73,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.121 USER MOD Single : A 12 SER OG : rot 152:sc= -0.298 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.438 X(o=-0.44,f=-0.45) USER MOD Single : A 20 THR OG1 : rot 105:sc= 0.708 USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= -0.0305 (180deg=-0.369) USER MOD Single : A 24 THR OG1 : rot -62:sc= 0.454 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 40:sc= 0.573 USER MOD Single : A 28 LYS NZ :NH3+ -111:sc= 0.394 (180deg=-3.61!) USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0636) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.708 10.601 -3.249 1.00 0.00 N ATOM 2 CA LYS A 1 -9.091 11.395 -2.149 1.00 0.00 C ATOM 3 C LYS A 1 -8.397 10.441 -1.160 1.00 0.00 C ATOM 4 O LYS A 1 -7.351 10.767 -0.629 1.00 0.00 O ATOM 5 CB LYS A 1 -10.209 12.230 -1.446 1.00 0.00 C ATOM 6 CG LYS A 1 -9.600 13.260 -0.442 1.00 0.00 C ATOM 7 CD LYS A 1 -9.467 12.687 0.991 1.00 0.00 C ATOM 8 CE LYS A 1 -10.862 12.606 1.645 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.768 11.972 2.991 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.983 11.237 -4.025 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.022 9.903 -3.600 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.551 10.108 -2.891 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.339 12.080 -2.541 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.800 12.756 -2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.888 11.561 -0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.618 13.571 -0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.227 14.151 -0.416 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.012 11.697 0.957 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.810 13.320 1.588 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.287 13.606 1.736 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.535 12.030 1.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.559 11.309 3.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.868 11.457 3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.812 12.707 3.725 1.00 0.00 H new ATOM 25 N THR A 2 -8.994 9.293 -0.944 1.00 0.00 N ATOM 26 CA THR A 2 -8.415 8.276 -0.002 1.00 0.00 C ATOM 27 C THR A 2 -7.800 7.119 -0.809 1.00 0.00 C ATOM 28 O THR A 2 -8.084 6.975 -1.985 1.00 0.00 O ATOM 29 CB THR A 2 -9.544 7.760 0.918 1.00 0.00 C ATOM 30 OG1 THR A 2 -10.524 7.224 0.041 1.00 0.00 O ATOM 31 CG2 THR A 2 -10.266 8.930 1.623 1.00 0.00 C ATOM 0 H THR A 2 -9.870 9.012 -1.385 1.00 0.00 H new ATOM 0 HA THR A 2 -7.630 8.724 0.607 1.00 0.00 H new ATOM 0 HB THR A 2 -9.130 7.068 1.652 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.275 6.874 0.564 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.055 8.537 2.264 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.551 9.487 2.228 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.702 9.592 0.875 1.00 0.00 H new ATOM 39 N TYR A 3 -6.978 6.326 -0.161 1.00 0.00 N ATOM 40 CA TYR A 3 -6.299 5.168 -0.818 1.00 0.00 C ATOM 41 C TYR A 3 -6.482 3.873 -0.016 1.00 0.00 C ATOM 42 O TYR A 3 -6.524 3.890 1.198 1.00 0.00 O ATOM 43 CB TYR A 3 -4.821 5.536 -0.936 1.00 0.00 C ATOM 44 CG TYR A 3 -4.720 6.912 -1.617 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.111 7.087 -2.930 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.256 8.005 -0.907 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.042 8.329 -3.523 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.187 9.245 -1.500 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.580 9.417 -2.811 1.00 0.00 C ATOM 50 OH TYR A 3 -4.514 10.661 -3.402 1.00 0.00 O ATOM 0 H TYR A 3 -6.745 6.440 0.825 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.735 4.978 -1.799 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.357 5.565 0.050 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.288 4.784 -1.518 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.474 6.243 -3.497 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.946 7.884 0.120 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.351 8.452 -4.551 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.822 10.090 -0.935 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.167 11.312 -2.757 1.00 0.00 H new ATOM 60 N GLN A 4 -6.569 2.786 -0.736 1.00 0.00 N ATOM 61 CA GLN A 4 -6.751 1.437 -0.112 1.00 0.00 C ATOM 62 C GLN A 4 -5.583 0.525 -0.512 1.00 0.00 C ATOM 63 O GLN A 4 -4.907 0.772 -1.493 1.00 0.00 O ATOM 64 CB GLN A 4 -8.124 0.906 -0.614 1.00 0.00 C ATOM 65 CG GLN A 4 -8.393 -0.591 -0.300 1.00 0.00 C ATOM 66 CD GLN A 4 -8.374 -0.875 1.207 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.041 -0.220 1.979 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.629 -1.845 1.662 1.00 0.00 N ATOM 0 H GLN A 4 -6.521 2.774 -1.755 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.751 1.475 0.977 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.916 1.506 -0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.184 1.054 -1.692 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.361 -0.879 -0.711 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.641 -1.206 -0.794 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -7.065 -2.400 1.018 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.610 -2.048 2.661 1.00 0.00 H new ATOM 77 N CYS A 5 -5.393 -0.505 0.271 1.00 0.00 N ATOM 78 CA CYS A 5 -4.296 -1.485 0.005 1.00 0.00 C ATOM 79 C CYS A 5 -4.889 -2.627 -0.834 1.00 0.00 C ATOM 80 O CYS A 5 -6.029 -2.998 -0.636 1.00 0.00 O ATOM 81 CB CYS A 5 -3.783 -1.997 1.350 1.00 0.00 C ATOM 82 SG CYS A 5 -2.444 -3.211 1.295 1.00 0.00 S ATOM 0 H CYS A 5 -5.958 -0.712 1.094 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.464 -1.036 -0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.444 -1.141 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.621 -2.438 1.889 1.00 0.00 H new ATOM 87 N GLN A 6 -4.087 -3.146 -1.729 1.00 0.00 N ATOM 88 CA GLN A 6 -4.540 -4.261 -2.621 1.00 0.00 C ATOM 89 C GLN A 6 -3.861 -5.571 -2.179 1.00 0.00 C ATOM 90 O GLN A 6 -3.570 -6.436 -2.982 1.00 0.00 O ATOM 91 CB GLN A 6 -4.144 -3.863 -4.062 1.00 0.00 C ATOM 92 CG GLN A 6 -4.857 -4.743 -5.118 1.00 0.00 C ATOM 93 CD GLN A 6 -4.383 -4.397 -6.545 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.451 -3.504 -6.744 1.00 0.00 O flip ATOM 95 NE2 GLN A 6 -4.868 -4.952 -7.508 1.00 0.00 N flip ATOM 0 H GLN A 6 -3.126 -2.842 -1.883 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.616 -4.424 -2.568 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.395 -2.816 -4.232 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.064 -3.955 -4.181 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -4.660 -5.795 -4.912 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.935 -4.601 -5.046 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.597 -5.653 -7.379 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.546 -4.718 -8.447 1.00 0.00 H new ATOM 104 N TYR A 7 -3.635 -5.671 -0.891 1.00 0.00 N ATOM 105 CA TYR A 7 -2.982 -6.885 -0.309 1.00 0.00 C ATOM 106 C TYR A 7 -3.782 -7.298 0.929 1.00 0.00 C ATOM 107 O TYR A 7 -4.273 -8.407 1.012 1.00 0.00 O ATOM 108 CB TYR A 7 -1.523 -6.525 0.052 1.00 0.00 C ATOM 109 CG TYR A 7 -0.891 -5.799 -1.152 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.708 -6.444 -2.364 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.519 -4.477 -1.043 1.00 0.00 C ATOM 112 CE1 TYR A 7 -0.170 -5.768 -3.438 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.019 -3.805 -2.115 1.00 0.00 C ATOM 114 CZ TYR A 7 0.196 -4.443 -3.319 1.00 0.00 C ATOM 115 OH TYR A 7 0.733 -3.752 -4.385 1.00 0.00 O ATOM 0 H TYR A 7 -3.879 -4.952 -0.209 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.966 -7.718 -1.012 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.497 -5.888 0.936 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.958 -7.426 0.292 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.988 -7.482 -2.468 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.652 -3.962 -0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.034 -6.279 -4.380 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.304 -2.769 -2.010 1.00 0.00 H new ATOM 0 HH TYR A 7 0.928 -2.831 -4.113 1.00 0.00 H new ATOM 125 N CYS A 8 -3.882 -6.369 1.849 1.00 0.00 N ATOM 126 CA CYS A 8 -4.631 -6.601 3.124 1.00 0.00 C ATOM 127 C CYS A 8 -5.796 -5.609 3.222 1.00 0.00 C ATOM 128 O CYS A 8 -6.192 -5.010 2.242 1.00 0.00 O ATOM 129 CB CYS A 8 -3.683 -6.405 4.318 1.00 0.00 C ATOM 130 SG CYS A 8 -3.142 -4.716 4.682 1.00 0.00 S ATOM 0 H CYS A 8 -3.467 -5.441 1.768 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.022 -7.618 3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.174 -6.800 5.207 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.795 -7.014 4.147 1.00 0.00 H new ATOM 135 N GLU A 9 -6.296 -5.474 4.424 1.00 0.00 N ATOM 136 CA GLU A 9 -7.439 -4.551 4.693 1.00 0.00 C ATOM 137 C GLU A 9 -6.915 -3.278 5.379 1.00 0.00 C ATOM 138 O GLU A 9 -7.310 -2.928 6.475 1.00 0.00 O ATOM 139 CB GLU A 9 -8.446 -5.288 5.596 1.00 0.00 C ATOM 140 CG GLU A 9 -8.860 -6.626 4.941 1.00 0.00 C ATOM 141 CD GLU A 9 -9.867 -7.348 5.854 1.00 0.00 C ATOM 142 OE1 GLU A 9 -10.969 -6.833 5.972 1.00 0.00 O ATOM 143 OE2 GLU A 9 -9.480 -8.375 6.387 1.00 0.00 O ATOM 0 H GLU A 9 -5.954 -5.974 5.245 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.931 -4.258 3.766 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.002 -5.474 6.574 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.326 -4.665 5.758 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.304 -6.443 3.963 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.983 -7.253 4.780 1.00 0.00 H new ATOM 150 N PHE A 10 -6.021 -2.625 4.678 1.00 0.00 N ATOM 151 CA PHE A 10 -5.402 -1.358 5.182 1.00 0.00 C ATOM 152 C PHE A 10 -5.966 -0.229 4.313 1.00 0.00 C ATOM 153 O PHE A 10 -5.869 -0.280 3.104 1.00 0.00 O ATOM 154 CB PHE A 10 -3.864 -1.420 5.027 1.00 0.00 C ATOM 155 CG PHE A 10 -3.235 -0.095 5.500 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.996 0.142 6.841 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.911 0.892 4.582 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.445 1.340 7.256 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.361 2.088 4.997 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.128 2.314 6.332 1.00 0.00 C ATOM 0 H PHE A 10 -5.688 -2.922 3.761 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.626 -1.201 6.237 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.464 -2.250 5.609 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.602 -1.606 3.985 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.242 -0.615 7.571 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.091 0.723 3.531 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.262 1.514 8.306 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.113 2.848 4.271 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.698 3.250 6.657 1.00 0.00 H new ATOM 170 N ARG A 11 -6.541 0.748 4.963 1.00 0.00 N ATOM 171 CA ARG A 11 -7.131 1.916 4.243 1.00 0.00 C ATOM 172 C ARG A 11 -6.577 3.187 4.906 1.00 0.00 C ATOM 173 O ARG A 11 -6.607 3.308 6.118 1.00 0.00 O ATOM 174 CB ARG A 11 -8.672 1.799 4.355 1.00 0.00 C ATOM 175 CG ARG A 11 -9.171 1.916 5.815 1.00 0.00 C ATOM 176 CD ARG A 11 -10.629 1.419 5.915 1.00 0.00 C ATOM 177 NE ARG A 11 -11.456 2.095 4.869 1.00 0.00 N ATOM 178 CZ ARG A 11 -12.230 1.395 4.081 1.00 0.00 C ATOM 179 NH1 ARG A 11 -11.725 0.679 3.112 1.00 0.00 N ATOM 180 NH2 ARG A 11 -13.518 1.432 4.294 1.00 0.00 N ATOM 0 H ARG A 11 -6.628 0.787 5.979 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.874 1.949 3.184 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.137 2.579 3.752 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.992 0.843 3.941 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.532 1.329 6.475 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.107 2.952 6.148 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.666 0.338 5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.030 1.632 6.906 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.416 3.109 4.769 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.716 0.662 2.963 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.340 0.137 2.504 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.893 1.996 5.057 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -14.149 0.897 3.697 1.00 0.00 H new ATOM 194 N SER A 12 -6.082 4.094 4.100 1.00 0.00 N ATOM 195 CA SER A 12 -5.506 5.373 4.638 1.00 0.00 C ATOM 196 C SER A 12 -5.778 6.503 3.650 1.00 0.00 C ATOM 197 O SER A 12 -6.238 6.251 2.560 1.00 0.00 O ATOM 198 CB SER A 12 -3.997 5.128 4.853 1.00 0.00 C ATOM 199 OG SER A 12 -4.006 4.114 5.840 1.00 0.00 O ATOM 0 H SER A 12 -6.051 4.005 3.084 1.00 0.00 H new ATOM 0 HA SER A 12 -5.960 5.667 5.584 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.501 4.804 3.938 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.482 6.026 5.194 1.00 0.00 H new ATOM 0 HG SER A 12 -3.195 3.570 5.758 1.00 0.00 H new ATOM 205 N ALA A 13 -5.493 7.724 4.026 1.00 0.00 N ATOM 206 CA ALA A 13 -5.744 8.864 3.087 1.00 0.00 C ATOM 207 C ALA A 13 -4.457 9.660 2.843 1.00 0.00 C ATOM 208 O ALA A 13 -4.451 10.874 2.913 1.00 0.00 O ATOM 209 CB ALA A 13 -6.845 9.747 3.709 1.00 0.00 C ATOM 0 H ALA A 13 -5.102 7.981 4.932 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.071 8.495 2.115 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.053 10.589 3.049 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.752 9.158 3.842 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.509 10.119 4.677 1.00 0.00 H new ATOM 215 N ASP A 14 -3.399 8.938 2.558 1.00 0.00 N ATOM 216 CA ASP A 14 -2.086 9.611 2.298 1.00 0.00 C ATOM 217 C ASP A 14 -1.480 9.213 0.944 1.00 0.00 C ATOM 218 O ASP A 14 -1.475 10.011 0.028 1.00 0.00 O ATOM 219 CB ASP A 14 -1.108 9.246 3.456 1.00 0.00 C ATOM 220 CG ASP A 14 0.281 9.920 3.312 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.493 10.677 2.377 1.00 0.00 O ATOM 222 OD2 ASP A 14 1.086 9.628 4.178 1.00 0.00 O ATOM 0 H ASP A 14 -3.387 7.920 2.494 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.252 10.688 2.258 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.552 9.542 4.406 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.979 8.164 3.488 1.00 0.00 H new ATOM 227 N SER A 15 -0.997 7.995 0.904 1.00 0.00 N ATOM 228 CA SER A 15 -0.340 7.337 -0.273 1.00 0.00 C ATOM 229 C SER A 15 1.138 7.256 0.118 1.00 0.00 C ATOM 230 O SER A 15 1.753 6.216 -0.001 1.00 0.00 O ATOM 231 CB SER A 15 -0.446 8.153 -1.598 1.00 0.00 C ATOM 232 OG SER A 15 0.153 7.278 -2.545 1.00 0.00 O ATOM 0 H SER A 15 -1.038 7.379 1.716 1.00 0.00 H new ATOM 0 HA SER A 15 -0.823 6.381 -0.473 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.481 8.380 -1.853 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.083 9.104 -1.533 1.00 0.00 H new ATOM 0 HG SER A 15 0.430 7.790 -3.333 1.00 0.00 H new ATOM 238 N SER A 16 1.668 8.362 0.587 1.00 0.00 N ATOM 239 CA SER A 16 3.103 8.393 1.004 1.00 0.00 C ATOM 240 C SER A 16 3.307 7.382 2.143 1.00 0.00 C ATOM 241 O SER A 16 4.363 6.788 2.250 1.00 0.00 O ATOM 242 CB SER A 16 3.476 9.804 1.487 1.00 0.00 C ATOM 243 OG SER A 16 4.864 9.704 1.774 1.00 0.00 O ATOM 0 H SER A 16 1.167 9.243 0.698 1.00 0.00 H new ATOM 0 HA SER A 16 3.740 8.133 0.158 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.278 10.555 0.722 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.904 10.090 2.370 1.00 0.00 H new ATOM 0 HG SER A 16 5.195 10.570 2.092 1.00 0.00 H new ATOM 249 N ASN A 17 2.293 7.211 2.959 1.00 0.00 N ATOM 250 CA ASN A 17 2.406 6.241 4.094 1.00 0.00 C ATOM 251 C ASN A 17 1.586 4.965 3.793 1.00 0.00 C ATOM 252 O ASN A 17 1.214 4.217 4.677 1.00 0.00 O ATOM 253 CB ASN A 17 1.912 6.949 5.380 1.00 0.00 C ATOM 254 CG ASN A 17 2.192 6.064 6.607 1.00 0.00 C ATOM 255 OD1 ASN A 17 3.318 5.692 6.875 1.00 0.00 O ATOM 256 ND2 ASN A 17 1.201 5.704 7.374 1.00 0.00 N ATOM 0 H ASN A 17 1.399 7.697 2.889 1.00 0.00 H new ATOM 0 HA ASN A 17 3.441 5.928 4.231 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.414 7.910 5.492 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.844 7.154 5.305 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.375 5.116 8.189 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.252 6.010 7.159 1.00 0.00 H new ATOM 263 N LEU A 18 1.339 4.770 2.521 1.00 0.00 N ATOM 264 CA LEU A 18 0.574 3.589 2.010 1.00 0.00 C ATOM 265 C LEU A 18 1.671 2.761 1.343 1.00 0.00 C ATOM 266 O LEU A 18 1.709 1.556 1.452 1.00 0.00 O ATOM 267 CB LEU A 18 -0.485 4.038 0.979 1.00 0.00 C ATOM 268 CG LEU A 18 -1.262 2.819 0.374 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.841 1.900 1.476 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.456 3.371 -0.440 1.00 0.00 C ATOM 0 H LEU A 18 1.649 5.407 1.787 1.00 0.00 H new ATOM 0 HA LEU A 18 0.025 3.046 2.780 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.191 4.718 1.456 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.001 4.593 0.177 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.568 2.242 -0.237 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.372 1.068 1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.029 1.515 2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.531 2.469 2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.015 2.542 -0.873 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.109 3.946 0.217 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.086 4.015 -1.238 1.00 0.00 H new ATOM 282 N LYS A 19 2.538 3.457 0.655 1.00 0.00 N ATOM 283 CA LYS A 19 3.675 2.800 -0.041 1.00 0.00 C ATOM 284 C LYS A 19 4.712 2.411 1.031 1.00 0.00 C ATOM 285 O LYS A 19 5.527 1.546 0.804 1.00 0.00 O ATOM 286 CB LYS A 19 4.270 3.794 -1.058 1.00 0.00 C ATOM 287 CG LYS A 19 3.258 4.011 -2.208 1.00 0.00 C ATOM 288 CD LYS A 19 3.824 5.042 -3.215 1.00 0.00 C ATOM 289 CE LYS A 19 3.037 4.961 -4.541 1.00 0.00 C ATOM 290 NZ LYS A 19 1.595 5.299 -4.354 1.00 0.00 N ATOM 0 H LYS A 19 2.502 4.471 0.547 1.00 0.00 H new ATOM 0 HA LYS A 19 3.361 1.907 -0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.493 4.743 -0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.211 3.410 -1.453 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.059 3.066 -2.714 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.308 4.364 -1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.753 6.047 -2.800 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.881 4.846 -3.396 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.479 5.643 -5.267 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.124 3.956 -4.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.192 5.613 -5.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.082 4.458 -4.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.505 6.061 -3.652 1.00 0.00 H new ATOM 304 N THR A 20 4.641 3.057 2.173 1.00 0.00 N ATOM 305 CA THR A 20 5.584 2.777 3.312 1.00 0.00 C ATOM 306 C THR A 20 4.965 1.683 4.192 1.00 0.00 C ATOM 307 O THR A 20 5.557 1.200 5.140 1.00 0.00 O ATOM 308 CB THR A 20 5.778 4.085 4.079 1.00 0.00 C ATOM 309 OG1 THR A 20 6.428 4.935 3.143 1.00 0.00 O ATOM 310 CG2 THR A 20 6.773 3.948 5.224 1.00 0.00 C ATOM 0 H THR A 20 3.953 3.784 2.370 1.00 0.00 H new ATOM 0 HA THR A 20 6.556 2.423 2.969 1.00 0.00 H new ATOM 0 HB THR A 20 4.821 4.423 4.476 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.787 5.590 2.796 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.873 4.905 5.735 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.416 3.196 5.928 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.742 3.644 4.829 1.00 0.00 H new ATOM 318 N HIS A 21 3.768 1.333 3.823 1.00 0.00 N ATOM 319 CA HIS A 21 3.003 0.275 4.525 1.00 0.00 C ATOM 320 C HIS A 21 3.377 -0.897 3.609 1.00 0.00 C ATOM 321 O HIS A 21 4.085 -1.767 4.079 1.00 0.00 O ATOM 322 CB HIS A 21 1.500 0.675 4.493 1.00 0.00 C ATOM 323 CG HIS A 21 0.619 -0.559 4.643 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.254 -1.106 5.755 1.00 0.00 N ATOM 325 CD2 HIS A 21 0.054 -1.344 3.658 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.476 -2.144 5.501 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.622 -2.325 4.213 1.00 0.00 N ATOM 0 H HIS A 21 3.273 1.753 3.036 1.00 0.00 H new ATOM 0 HA HIS A 21 3.202 0.076 5.578 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.288 1.381 5.296 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.272 1.181 3.555 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.502 -0.772 6.686 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.152 -1.178 2.595 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.910 -2.781 6.257 1.00 0.00 H new ATOM 335 N ILE A 22 2.932 -0.899 2.370 1.00 0.00 N ATOM 336 CA ILE A 22 3.254 -1.997 1.394 1.00 0.00 C ATOM 337 C ILE A 22 4.719 -2.417 1.597 1.00 0.00 C ATOM 338 O ILE A 22 5.010 -3.586 1.737 1.00 0.00 O ATOM 339 CB ILE A 22 3.000 -1.455 -0.041 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.474 -1.171 -0.173 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.424 -2.532 -1.070 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.162 -0.408 -1.477 1.00 0.00 C ATOM 0 H ILE A 22 2.341 -0.163 1.984 1.00 0.00 H new ATOM 0 HA ILE A 22 2.627 -2.875 1.549 1.00 0.00 H new ATOM 0 HB ILE A 22 3.572 -0.546 -0.224 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.923 -2.111 -0.158 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.134 -0.588 0.683 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.249 -2.160 -2.079 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.483 -2.758 -0.945 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.839 -3.438 -0.911 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.090 -0.223 -1.543 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.695 0.543 -1.479 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.481 -1.004 -2.332 1.00 0.00 H new ATOM 354 N LYS A 23 5.573 -1.426 1.606 1.00 0.00 N ATOM 355 CA LYS A 23 7.035 -1.629 1.804 1.00 0.00 C ATOM 356 C LYS A 23 7.191 -1.085 3.220 1.00 0.00 C ATOM 357 O LYS A 23 7.145 0.116 3.377 1.00 0.00 O ATOM 358 CB LYS A 23 7.821 -0.792 0.803 1.00 0.00 C ATOM 359 CG LYS A 23 9.318 -0.705 1.183 1.00 0.00 C ATOM 360 CD LYS A 23 10.066 0.058 0.063 1.00 0.00 C ATOM 361 CE LYS A 23 11.507 0.375 0.502 1.00 0.00 C ATOM 362 NZ LYS A 23 11.501 1.352 1.627 1.00 0.00 N ATOM 0 H LYS A 23 5.304 -0.450 1.479 1.00 0.00 H new ATOM 0 HA LYS A 23 7.391 -2.650 1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.722 -1.226 -0.192 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.398 0.212 0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.437 -0.191 2.137 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.736 -1.704 1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.080 -0.541 -0.848 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.538 0.983 -0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.011 -0.541 0.810 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.070 0.781 -0.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.432 1.812 1.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.770 2.072 1.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 11.297 0.855 2.517 1.00 0.00 H new ATOM 376 N THR A 24 7.381 -1.857 4.254 1.00 0.00 N ATOM 377 CA THR A 24 7.486 -3.361 4.241 1.00 0.00 C ATOM 378 C THR A 24 6.481 -4.233 5.024 1.00 0.00 C ATOM 379 O THR A 24 6.794 -4.908 5.987 1.00 0.00 O ATOM 380 CB THR A 24 8.932 -3.660 4.669 1.00 0.00 C ATOM 381 OG1 THR A 24 9.124 -5.072 4.654 1.00 0.00 O ATOM 382 CG2 THR A 24 9.266 -3.200 6.107 1.00 0.00 C ATOM 0 H THR A 24 7.477 -1.473 5.194 1.00 0.00 H new ATOM 0 HA THR A 24 7.207 -3.664 3.232 1.00 0.00 H new ATOM 0 HB THR A 24 9.572 -3.118 3.973 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.524 -5.491 5.306 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.303 -3.445 6.336 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.122 -2.123 6.187 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.609 -3.707 6.813 1.00 0.00 H new ATOM 390 N LYS A 25 5.279 -4.166 4.543 1.00 0.00 N ATOM 391 CA LYS A 25 4.136 -4.952 5.131 1.00 0.00 C ATOM 392 C LYS A 25 3.896 -6.189 4.247 1.00 0.00 C ATOM 393 O LYS A 25 3.526 -7.235 4.743 1.00 0.00 O ATOM 394 CB LYS A 25 2.814 -4.144 5.152 1.00 0.00 C ATOM 395 CG LYS A 25 2.780 -3.201 6.385 1.00 0.00 C ATOM 396 CD LYS A 25 1.800 -3.750 7.470 1.00 0.00 C ATOM 397 CE LYS A 25 2.231 -5.132 8.001 1.00 0.00 C ATOM 398 NZ LYS A 25 1.294 -5.573 9.076 1.00 0.00 N ATOM 0 H LYS A 25 5.020 -3.587 3.744 1.00 0.00 H new ATOM 0 HA LYS A 25 4.406 -5.210 6.155 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.722 -3.560 4.236 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.964 -4.825 5.183 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.781 -3.107 6.806 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.469 -2.203 6.078 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.747 -3.045 8.299 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.797 -3.822 7.048 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.236 -5.859 7.189 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.248 -5.082 8.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.588 -6.505 9.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.311 -4.884 9.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.330 -5.637 8.691 1.00 0.00 H new ATOM 412 N HIS A 26 4.110 -6.019 2.964 1.00 0.00 N ATOM 413 CA HIS A 26 3.919 -7.121 1.973 1.00 0.00 C ATOM 414 C HIS A 26 5.204 -7.321 1.139 1.00 0.00 C ATOM 415 O HIS A 26 5.136 -7.481 -0.064 1.00 0.00 O ATOM 416 CB HIS A 26 2.727 -6.735 1.074 1.00 0.00 C ATOM 417 CG HIS A 26 1.531 -6.323 1.943 1.00 0.00 C ATOM 418 ND1 HIS A 26 0.954 -7.085 2.815 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.826 -5.129 2.003 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.023 -6.446 3.375 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.135 -5.232 2.898 1.00 0.00 N ATOM 0 H HIS A 26 4.417 -5.137 2.554 1.00 0.00 H new ATOM 0 HA HIS A 26 3.714 -8.065 2.478 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.008 -5.914 0.414 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.453 -7.576 0.437 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.227 -8.044 3.029 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.033 -4.252 1.408 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.664 -6.862 4.138 1.00 0.00 H new ATOM 429 N SER A 27 6.322 -7.301 1.829 1.00 0.00 N ATOM 430 CA SER A 27 7.697 -7.477 1.233 1.00 0.00 C ATOM 431 C SER A 27 7.766 -7.861 -0.265 1.00 0.00 C ATOM 432 O SER A 27 7.648 -9.020 -0.615 1.00 0.00 O ATOM 433 CB SER A 27 8.447 -8.539 2.079 1.00 0.00 C ATOM 434 OG SER A 27 7.634 -9.705 2.045 1.00 0.00 O ATOM 0 H SER A 27 6.340 -7.162 2.839 1.00 0.00 H new ATOM 0 HA SER A 27 8.160 -6.491 1.266 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.436 -8.740 1.667 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.592 -8.193 3.102 1.00 0.00 H new ATOM 0 HG SER A 27 7.260 -9.817 1.146 1.00 0.00 H new ATOM 440 N LYS A 28 7.953 -6.873 -1.106 1.00 0.00 N ATOM 441 CA LYS A 28 8.033 -7.127 -2.583 1.00 0.00 C ATOM 442 C LYS A 28 9.496 -7.190 -3.045 1.00 0.00 C ATOM 443 O LYS A 28 9.962 -6.412 -3.856 1.00 0.00 O ATOM 444 CB LYS A 28 7.286 -5.994 -3.318 1.00 0.00 C ATOM 445 CG LYS A 28 5.774 -6.143 -3.071 1.00 0.00 C ATOM 446 CD LYS A 28 5.019 -5.113 -3.930 1.00 0.00 C ATOM 447 CE LYS A 28 3.516 -5.413 -3.881 1.00 0.00 C ATOM 448 NZ LYS A 28 2.994 -5.291 -2.493 1.00 0.00 N ATOM 0 H LYS A 28 8.054 -5.895 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 28 7.571 -8.087 -2.813 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.631 -5.023 -2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.498 -6.035 -4.386 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.450 -7.153 -3.323 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.549 -5.990 -2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.212 -4.105 -3.562 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.375 -5.151 -4.959 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.982 -4.724 -4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.330 -6.419 -4.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.732 -6.232 -2.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.728 -4.881 -1.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.156 -4.674 -2.490 1.00 0.00 H new ATOM 462 N GLU A 29 10.161 -8.159 -2.474 1.00 0.00 N ATOM 463 CA GLU A 29 11.604 -8.425 -2.762 1.00 0.00 C ATOM 464 C GLU A 29 11.783 -9.905 -3.149 1.00 0.00 C ATOM 465 O GLU A 29 10.925 -10.717 -2.864 1.00 0.00 O ATOM 466 CB GLU A 29 12.401 -8.070 -1.491 1.00 0.00 C ATOM 467 CG GLU A 29 11.891 -8.923 -0.295 1.00 0.00 C ATOM 468 CD GLU A 29 12.525 -8.430 1.016 1.00 0.00 C ATOM 469 OE1 GLU A 29 13.725 -8.605 1.145 1.00 0.00 O ATOM 470 OE2 GLU A 29 11.774 -7.899 1.818 1.00 0.00 O ATOM 0 H GLU A 29 9.749 -8.800 -1.796 1.00 0.00 H new ATOM 0 HA GLU A 29 11.965 -7.823 -3.596 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.463 -8.253 -1.654 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.291 -7.009 -1.266 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.805 -8.858 -0.229 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.139 -9.972 -0.455 1.00 0.00 H new ATOM 477 N LYS A 30 12.890 -10.202 -3.783 1.00 0.00 N ATOM 478 CA LYS A 30 13.193 -11.604 -4.215 1.00 0.00 C ATOM 479 C LYS A 30 14.565 -12.037 -3.690 1.00 0.00 C ATOM 480 O LYS A 30 14.728 -13.056 -3.047 1.00 0.00 O ATOM 481 CB LYS A 30 13.174 -11.689 -5.762 1.00 0.00 C ATOM 482 CG LYS A 30 14.135 -10.658 -6.403 1.00 0.00 C ATOM 483 CD LYS A 30 14.314 -10.952 -7.918 1.00 0.00 C ATOM 484 CE LYS A 30 12.961 -10.976 -8.673 1.00 0.00 C ATOM 485 NZ LYS A 30 12.249 -9.673 -8.531 1.00 0.00 N ATOM 0 H LYS A 30 13.610 -9.521 -4.024 1.00 0.00 H new ATOM 0 HA LYS A 30 12.434 -12.271 -3.806 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.457 -12.694 -6.075 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.160 -11.516 -6.124 1.00 0.00 H new ATOM 0 HG2 LYS A 30 13.742 -9.651 -6.266 1.00 0.00 H new ATOM 0 HG3 LYS A 30 15.103 -10.693 -5.903 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.961 -10.194 -8.360 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.815 -11.912 -8.043 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.133 -11.188 -9.728 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.337 -11.780 -8.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.405 -9.670 -9.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.962 -9.540 -7.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.883 -8.898 -8.814 1.00 0.00 H new TER 499 LYS A 30 HETATM 500 ZN ZN A 31 -1.523 -3.851 3.303 1.00 0.00 ZN