USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 250 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 20 THR OG1 : rot 123:sc= 1.22 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 15 SER OG : rot -138:sc= -0.227 USER MOD Set 2.2: A 19 LYS NZ :NH3+ 176:sc= -0.132 (180deg=-0.209) USER MOD Set 3.1: A 12 SER OG : rot -167:sc= 1.04 USER MOD Set 3.2: A 17 ASN : amide:sc= 0.0121 K(o=1,f=-7.8!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0947) 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= -3.33 K(o=-3.3,f=-2) USER MOD Single : A 6 GLN : amide:sc= -0.769 K(o=-0.77,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -134:sc= -0.0497 (180deg=-0.475) USER MOD Single : A 27 SER OG : rot -60:sc= 0.347 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -128:sc= -2.03 (180deg=-4.95!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.582 8.923 -4.262 1.00 0.00 N ATOM 2 CA LYS A 1 -11.134 9.266 -4.179 1.00 0.00 C ATOM 3 C LYS A 1 -10.482 8.649 -2.935 1.00 0.00 C ATOM 4 O LYS A 1 -10.062 9.332 -2.020 1.00 0.00 O ATOM 5 CB LYS A 1 -10.966 10.814 -4.153 1.00 0.00 C ATOM 6 CG LYS A 1 -11.148 11.421 -5.571 1.00 0.00 C ATOM 7 CD LYS A 1 -10.050 10.928 -6.569 1.00 0.00 C ATOM 8 CE LYS A 1 -8.625 11.223 -6.043 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.439 12.685 -5.815 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.993 9.355 -5.114 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.692 7.890 -4.311 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.073 9.284 -3.419 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.635 8.855 -5.057 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.696 11.251 -3.471 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.978 11.069 -3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.132 11.154 -5.955 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.116 12.509 -5.506 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.163 9.856 -6.734 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.190 11.415 -7.534 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.456 10.681 -5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.886 10.865 -6.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.445 12.875 -5.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.694 13.206 -6.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.048 12.994 -5.031 1.00 0.00 H new ATOM 25 N THR A 2 -10.422 7.342 -2.959 1.00 0.00 N ATOM 26 CA THR A 2 -9.814 6.576 -1.829 1.00 0.00 C ATOM 27 C THR A 2 -8.586 5.872 -2.408 1.00 0.00 C ATOM 28 O THR A 2 -8.426 5.749 -3.607 1.00 0.00 O ATOM 29 CB THR A 2 -10.814 5.530 -1.297 1.00 0.00 C ATOM 30 OG1 THR A 2 -12.003 6.260 -1.025 1.00 0.00 O ATOM 31 CG2 THR A 2 -10.404 4.972 0.082 1.00 0.00 C ATOM 0 H THR A 2 -10.773 6.766 -3.724 1.00 0.00 H new ATOM 0 HA THR A 2 -9.549 7.233 -1.001 1.00 0.00 H new ATOM 0 HB THR A 2 -10.890 4.718 -2.020 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.690 5.651 -0.682 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.141 4.240 0.412 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.427 4.495 0.006 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.354 5.787 0.804 1.00 0.00 H new ATOM 39 N TYR A 3 -7.759 5.435 -1.505 1.00 0.00 N ATOM 40 CA TYR A 3 -6.498 4.722 -1.856 1.00 0.00 C ATOM 41 C TYR A 3 -6.505 3.377 -1.133 1.00 0.00 C ATOM 42 O TYR A 3 -6.275 3.349 0.057 1.00 0.00 O ATOM 43 CB TYR A 3 -5.308 5.594 -1.405 1.00 0.00 C ATOM 44 CG TYR A 3 -5.154 6.830 -2.310 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.107 7.835 -2.338 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.041 6.953 -3.120 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.945 8.933 -3.156 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.882 8.052 -3.938 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.833 9.049 -3.961 1.00 0.00 C ATOM 50 OH TYR A 3 -4.679 10.152 -4.776 1.00 0.00 O ATOM 0 H TYR A 3 -7.909 5.546 -0.502 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.413 4.548 -2.929 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.456 5.911 -0.373 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.391 5.005 -1.429 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.985 7.758 -1.713 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.287 6.180 -3.112 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.696 9.709 -3.166 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.006 8.132 -4.565 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.839 10.075 -5.276 1.00 0.00 H new ATOM 60 N GLN A 4 -6.771 2.317 -1.852 1.00 0.00 N ATOM 61 CA GLN A 4 -6.802 0.958 -1.227 1.00 0.00 C ATOM 62 C GLN A 4 -5.637 0.126 -1.779 1.00 0.00 C ATOM 63 O GLN A 4 -5.587 -0.182 -2.954 1.00 0.00 O ATOM 64 CB GLN A 4 -8.155 0.291 -1.557 1.00 0.00 C ATOM 65 CG GLN A 4 -8.304 -1.022 -0.753 1.00 0.00 C ATOM 66 CD GLN A 4 -8.357 -0.699 0.750 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.263 -0.050 1.235 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.404 -1.132 1.523 1.00 0.00 N ATOM 0 H GLN A 4 -6.970 2.334 -2.852 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.697 1.030 -0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.973 0.970 -1.317 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.217 0.083 -2.625 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.211 -1.545 -1.056 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.467 -1.687 -0.964 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.637 -1.678 1.130 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.424 -0.926 2.522 1.00 0.00 H new ATOM 77 N CYS A 5 -4.746 -0.193 -0.873 1.00 0.00 N ATOM 78 CA CYS A 5 -3.512 -0.997 -1.148 1.00 0.00 C ATOM 79 C CYS A 5 -3.550 -1.913 -2.381 1.00 0.00 C ATOM 80 O CYS A 5 -2.868 -1.619 -3.343 1.00 0.00 O ATOM 81 CB CYS A 5 -3.213 -1.837 0.090 1.00 0.00 C ATOM 82 SG CYS A 5 -1.744 -2.881 -0.042 1.00 0.00 S ATOM 0 H CYS A 5 -4.831 0.089 0.104 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.734 -0.269 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.093 -1.171 0.944 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.075 -2.471 0.299 1.00 0.00 H new ATOM 87 N GLN A 6 -4.339 -2.966 -2.280 1.00 0.00 N ATOM 88 CA GLN A 6 -4.552 -4.018 -3.347 1.00 0.00 C ATOM 89 C GLN A 6 -3.903 -5.348 -2.923 1.00 0.00 C ATOM 90 O GLN A 6 -4.296 -6.398 -3.393 1.00 0.00 O ATOM 91 CB GLN A 6 -3.931 -3.597 -4.722 1.00 0.00 C ATOM 92 CG GLN A 6 -4.295 -4.596 -5.849 1.00 0.00 C ATOM 93 CD GLN A 6 -3.695 -4.141 -7.193 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.788 -4.838 -8.184 1.00 0.00 O ATOM 95 NE2 GLN A 6 -3.078 -2.993 -7.288 1.00 0.00 N ATOM 0 H GLN A 6 -4.884 -3.151 -1.438 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.630 -4.130 -3.462 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.285 -2.602 -4.991 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.847 -3.535 -4.627 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.923 -5.589 -5.596 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.379 -4.674 -5.937 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -2.989 -2.393 -6.468 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.686 -2.697 -8.182 1.00 0.00 H new ATOM 104 N TYR A 7 -2.934 -5.264 -2.043 1.00 0.00 N ATOM 105 CA TYR A 7 -2.218 -6.490 -1.557 1.00 0.00 C ATOM 106 C TYR A 7 -2.708 -6.998 -0.193 1.00 0.00 C ATOM 107 O TYR A 7 -3.043 -8.162 -0.087 1.00 0.00 O ATOM 108 CB TYR A 7 -0.713 -6.161 -1.489 1.00 0.00 C ATOM 109 CG TYR A 7 -0.218 -5.757 -2.890 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.277 -6.653 -3.943 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.289 -4.493 -3.121 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.161 -6.291 -5.199 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.728 -4.132 -4.378 1.00 0.00 C ATOM 114 CZ TYR A 7 0.666 -5.028 -5.426 1.00 0.00 C ATOM 115 OH TYR A 7 1.103 -4.670 -6.684 1.00 0.00 O ATOM 0 H TYR A 7 -2.604 -4.389 -1.635 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.426 -7.297 -2.259 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.537 -5.351 -0.781 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.156 -7.026 -1.129 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.670 -7.646 -3.779 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.342 -3.781 -2.311 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.108 -7.001 -6.011 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.123 -3.141 -4.543 1.00 0.00 H new ATOM 0 HH TYR A 7 1.427 -3.745 -6.667 1.00 0.00 H new ATOM 125 N CYS A 8 -2.749 -6.149 0.805 1.00 0.00 N ATOM 126 CA CYS A 8 -3.222 -6.598 2.160 1.00 0.00 C ATOM 127 C CYS A 8 -4.646 -6.093 2.387 1.00 0.00 C ATOM 128 O CYS A 8 -5.498 -6.867 2.773 1.00 0.00 O ATOM 129 CB CYS A 8 -2.313 -6.031 3.257 1.00 0.00 C ATOM 130 SG CYS A 8 -2.220 -4.236 3.453 1.00 0.00 S ATOM 0 H CYS A 8 -2.477 -5.168 0.744 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.195 -7.687 2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.638 -6.453 4.208 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.303 -6.398 3.074 1.00 0.00 H new ATOM 135 N GLU A 9 -4.805 -4.814 2.131 1.00 0.00 N ATOM 136 CA GLU A 9 -6.077 -4.025 2.251 1.00 0.00 C ATOM 137 C GLU A 9 -5.880 -2.897 3.286 1.00 0.00 C ATOM 138 O GLU A 9 -6.509 -2.863 4.326 1.00 0.00 O ATOM 139 CB GLU A 9 -7.296 -4.919 2.707 1.00 0.00 C ATOM 140 CG GLU A 9 -8.617 -4.111 2.610 1.00 0.00 C ATOM 141 CD GLU A 9 -9.778 -4.958 3.164 1.00 0.00 C ATOM 142 OE1 GLU A 9 -10.055 -5.975 2.549 1.00 0.00 O ATOM 143 OE2 GLU A 9 -10.322 -4.541 4.174 1.00 0.00 O ATOM 0 H GLU A 9 -4.026 -4.236 1.814 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.304 -3.620 1.265 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.358 -5.809 2.081 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.144 -5.260 3.731 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -8.530 -3.182 3.173 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.814 -3.838 1.573 1.00 0.00 H new ATOM 150 N LEU A 10 -4.987 -1.999 2.955 1.00 0.00 N ATOM 151 CA LEU A 10 -4.691 -0.835 3.848 1.00 0.00 C ATOM 152 C LEU A 10 -5.342 0.340 3.127 1.00 0.00 C ATOM 153 O LEU A 10 -5.223 0.446 1.921 1.00 0.00 O ATOM 154 CB LEU A 10 -3.158 -0.632 3.971 1.00 0.00 C ATOM 155 CG LEU A 10 -2.881 0.605 4.890 1.00 0.00 C ATOM 156 CD1 LEU A 10 -1.569 0.394 5.661 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.688 1.877 4.021 1.00 0.00 C ATOM 0 H LEU A 10 -4.443 -2.023 2.093 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.064 -0.962 4.864 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.692 -1.524 4.390 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.718 -0.475 2.986 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.726 0.719 5.570 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.379 1.257 6.300 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.649 -0.502 6.276 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.747 0.277 4.955 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.496 2.733 4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.843 1.733 3.348 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.590 2.059 3.437 1.00 0.00 H new ATOM 169 N ARG A 11 -5.997 1.189 3.874 1.00 0.00 N ATOM 170 CA ARG A 11 -6.671 2.363 3.247 1.00 0.00 C ATOM 171 C ARG A 11 -6.077 3.710 3.671 1.00 0.00 C ATOM 172 O ARG A 11 -5.815 3.968 4.830 1.00 0.00 O ATOM 173 CB ARG A 11 -8.161 2.328 3.623 1.00 0.00 C ATOM 174 CG ARG A 11 -8.924 3.480 2.912 1.00 0.00 C ATOM 175 CD ARG A 11 -10.343 3.608 3.485 1.00 0.00 C ATOM 176 NE ARG A 11 -10.217 3.868 4.951 1.00 0.00 N ATOM 177 CZ ARG A 11 -10.571 5.020 5.454 1.00 0.00 C ATOM 178 NH1 ARG A 11 -9.910 6.089 5.100 1.00 0.00 N ATOM 179 NH2 ARG A 11 -11.567 5.067 6.293 1.00 0.00 N ATOM 0 H ARG A 11 -6.094 1.121 4.887 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.523 2.283 2.170 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.592 1.368 3.339 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.273 2.421 4.703 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.385 4.418 3.043 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.973 3.287 1.840 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.881 4.421 2.997 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.912 2.696 3.305 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.851 3.139 5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.134 6.014 4.443 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.170 6.999 5.481 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.059 4.211 6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.854 5.960 6.694 1.00 0.00 H new ATOM 193 N SER A 12 -5.895 4.508 2.656 1.00 0.00 N ATOM 194 CA SER A 12 -5.345 5.883 2.777 1.00 0.00 C ATOM 195 C SER A 12 -6.320 6.804 2.015 1.00 0.00 C ATOM 196 O SER A 12 -7.301 6.351 1.452 1.00 0.00 O ATOM 197 CB SER A 12 -3.939 5.909 2.149 1.00 0.00 C ATOM 198 OG SER A 12 -3.480 7.233 2.374 1.00 0.00 O ATOM 0 H SER A 12 -6.119 4.244 1.697 1.00 0.00 H new ATOM 0 HA SER A 12 -5.251 6.211 3.812 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.281 5.175 2.615 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.974 5.675 1.085 1.00 0.00 H new ATOM 0 HG SER A 12 -2.680 7.398 1.833 1.00 0.00 H new ATOM 204 N ALA A 13 -6.004 8.071 2.024 1.00 0.00 N ATOM 205 CA ALA A 13 -6.828 9.118 1.341 1.00 0.00 C ATOM 206 C ALA A 13 -6.013 9.785 0.225 1.00 0.00 C ATOM 207 O ALA A 13 -6.570 10.371 -0.685 1.00 0.00 O ATOM 208 CB ALA A 13 -7.248 10.153 2.384 1.00 0.00 C ATOM 0 H ALA A 13 -5.177 8.439 2.494 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.712 8.666 0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.850 10.926 1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.834 9.666 3.164 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.360 10.605 2.826 1.00 0.00 H new ATOM 214 N ASP A 14 -4.714 9.675 0.347 1.00 0.00 N ATOM 215 CA ASP A 14 -3.763 10.265 -0.649 1.00 0.00 C ATOM 216 C ASP A 14 -2.594 9.292 -0.852 1.00 0.00 C ATOM 217 O ASP A 14 -2.633 8.191 -0.339 1.00 0.00 O ATOM 218 CB ASP A 14 -3.271 11.621 -0.101 1.00 0.00 C ATOM 219 CG ASP A 14 -4.480 12.564 0.052 1.00 0.00 C ATOM 220 OD1 ASP A 14 -5.015 12.932 -0.983 1.00 0.00 O ATOM 221 OD2 ASP A 14 -4.804 12.860 1.190 1.00 0.00 O ATOM 0 H ASP A 14 -4.259 9.186 1.118 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.247 10.427 -1.612 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.777 11.482 0.861 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.536 12.057 -0.777 1.00 0.00 H new ATOM 226 N SER A 15 -1.597 9.733 -1.579 1.00 0.00 N ATOM 227 CA SER A 15 -0.388 8.889 -1.857 1.00 0.00 C ATOM 228 C SER A 15 0.775 9.430 -0.995 1.00 0.00 C ATOM 229 O SER A 15 0.625 10.467 -0.380 1.00 0.00 O ATOM 230 CB SER A 15 -0.070 9.001 -3.359 1.00 0.00 C ATOM 231 OG SER A 15 1.005 8.100 -3.583 1.00 0.00 O ATOM 0 H SER A 15 -1.568 10.661 -2.001 1.00 0.00 H new ATOM 0 HA SER A 15 -0.551 7.840 -1.609 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.937 8.738 -3.965 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.209 10.020 -3.627 1.00 0.00 H new ATOM 0 HG SER A 15 1.661 8.515 -4.182 1.00 0.00 H new ATOM 237 N SER A 16 1.870 8.699 -0.988 1.00 0.00 N ATOM 238 CA SER A 16 3.134 9.022 -0.218 1.00 0.00 C ATOM 239 C SER A 16 3.129 8.147 1.041 1.00 0.00 C ATOM 240 O SER A 16 4.155 7.755 1.556 1.00 0.00 O ATOM 241 CB SER A 16 3.215 10.518 0.237 1.00 0.00 C ATOM 242 OG SER A 16 4.512 10.655 0.807 1.00 0.00 O ATOM 0 H SER A 16 1.945 7.832 -1.521 1.00 0.00 H new ATOM 0 HA SER A 16 3.986 8.836 -0.872 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.080 11.196 -0.606 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.437 10.753 0.963 1.00 0.00 H new ATOM 0 HG SER A 16 4.638 11.576 1.117 1.00 0.00 H new ATOM 248 N ASN A 17 1.927 7.892 1.482 1.00 0.00 N ATOM 249 CA ASN A 17 1.627 7.065 2.689 1.00 0.00 C ATOM 250 C ASN A 17 1.070 5.694 2.252 1.00 0.00 C ATOM 251 O ASN A 17 1.030 4.760 3.030 1.00 0.00 O ATOM 252 CB ASN A 17 0.598 7.835 3.542 1.00 0.00 C ATOM 253 CG ASN A 17 -0.528 8.362 2.630 1.00 0.00 C ATOM 254 OD1 ASN A 17 -1.036 7.656 1.782 1.00 0.00 O ATOM 255 ND2 ASN A 17 -0.946 9.590 2.762 1.00 0.00 N ATOM 0 H ASN A 17 1.088 8.248 1.023 1.00 0.00 H new ATOM 0 HA ASN A 17 2.528 6.886 3.275 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.184 7.182 4.310 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.083 8.664 4.057 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.688 9.944 2.158 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.531 10.197 3.469 1.00 0.00 H new ATOM 262 N LEU A 18 0.660 5.636 1.007 1.00 0.00 N ATOM 263 CA LEU A 18 0.086 4.393 0.401 1.00 0.00 C ATOM 264 C LEU A 18 1.218 3.832 -0.470 1.00 0.00 C ATOM 265 O LEU A 18 1.619 2.693 -0.326 1.00 0.00 O ATOM 266 CB LEU A 18 -1.148 4.790 -0.458 1.00 0.00 C ATOM 267 CG LEU A 18 -2.017 3.574 -0.948 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.209 2.493 -1.690 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.783 2.933 0.237 1.00 0.00 C ATOM 0 H LEU A 18 0.702 6.427 0.365 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.249 3.657 1.132 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.780 5.461 0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.805 5.350 -1.328 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.723 3.989 -1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.876 1.687 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.739 2.931 -2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.440 2.095 -1.028 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.377 2.094 -0.125 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.070 2.578 0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.441 3.675 0.689 1.00 0.00 H new ATOM 281 N LYS A 19 1.701 4.663 -1.357 1.00 0.00 N ATOM 282 CA LYS A 19 2.809 4.259 -2.273 1.00 0.00 C ATOM 283 C LYS A 19 3.930 3.658 -1.404 1.00 0.00 C ATOM 284 O LYS A 19 4.391 2.554 -1.631 1.00 0.00 O ATOM 285 CB LYS A 19 3.279 5.517 -3.024 1.00 0.00 C ATOM 286 CG LYS A 19 4.078 5.145 -4.298 1.00 0.00 C ATOM 287 CD LYS A 19 3.220 4.368 -5.345 1.00 0.00 C ATOM 288 CE LYS A 19 1.885 5.094 -5.632 1.00 0.00 C ATOM 289 NZ LYS A 19 2.128 6.523 -5.985 1.00 0.00 N ATOM 0 H LYS A 19 1.369 5.619 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 19 2.499 3.516 -3.007 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.416 6.124 -3.298 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.901 6.125 -2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.466 6.055 -4.756 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.938 4.537 -4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.784 4.260 -6.272 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.017 3.362 -4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.363 4.596 -6.449 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.238 5.035 -4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.227 6.976 -6.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.545 7.016 -5.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.782 6.575 -6.792 1.00 0.00 H new ATOM 303 N THR A 20 4.321 4.430 -0.416 1.00 0.00 N ATOM 304 CA THR A 20 5.396 4.000 0.530 1.00 0.00 C ATOM 305 C THR A 20 4.934 2.726 1.241 1.00 0.00 C ATOM 306 O THR A 20 5.687 1.771 1.271 1.00 0.00 O ATOM 307 CB THR A 20 5.650 5.135 1.528 1.00 0.00 C ATOM 308 OG1 THR A 20 6.142 6.183 0.699 1.00 0.00 O ATOM 309 CG2 THR A 20 6.813 4.799 2.483 1.00 0.00 C ATOM 0 H THR A 20 3.933 5.354 -0.224 1.00 0.00 H new ATOM 0 HA THR A 20 6.327 3.787 0.004 1.00 0.00 H new ATOM 0 HB THR A 20 4.757 5.348 2.115 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.580 6.979 0.810 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.965 5.626 3.177 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.574 3.895 3.043 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.723 4.638 1.905 1.00 0.00 H new ATOM 317 N HIS A 21 3.734 2.740 1.792 1.00 0.00 N ATOM 318 CA HIS A 21 3.205 1.523 2.498 1.00 0.00 C ATOM 319 C HIS A 21 3.592 0.270 1.685 1.00 0.00 C ATOM 320 O HIS A 21 4.270 -0.594 2.193 1.00 0.00 O ATOM 321 CB HIS A 21 1.656 1.621 2.630 1.00 0.00 C ATOM 322 CG HIS A 21 1.110 0.223 2.914 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.246 -0.433 4.020 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.400 -0.626 2.088 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.679 -1.591 3.907 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.146 -1.747 2.722 1.00 0.00 N ATOM 0 H HIS A 21 3.102 3.541 1.782 1.00 0.00 H new ATOM 0 HA HIS A 21 3.634 1.457 3.498 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.386 2.305 3.435 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.221 2.020 1.713 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.726 -0.091 4.853 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.100 -0.402 1.075 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.650 -2.334 4.691 1.00 0.00 H new ATOM 334 N ILE A 22 3.152 0.220 0.452 1.00 0.00 N ATOM 335 CA ILE A 22 3.464 -0.940 -0.440 1.00 0.00 C ATOM 336 C ILE A 22 4.987 -1.162 -0.493 1.00 0.00 C ATOM 337 O ILE A 22 5.451 -2.227 -0.144 1.00 0.00 O ATOM 338 CB ILE A 22 2.884 -0.637 -1.851 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.333 -0.492 -1.731 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.222 -1.823 -2.792 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.723 0.032 -3.048 1.00 0.00 C ATOM 0 H ILE A 22 2.581 0.946 0.019 1.00 0.00 H new ATOM 0 HA ILE A 22 3.012 -1.855 -0.057 1.00 0.00 H new ATOM 0 HB ILE A 22 3.311 0.283 -2.252 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.892 -1.457 -1.481 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.090 0.190 -0.917 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.821 -1.624 -3.786 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.304 -1.941 -2.854 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.779 -2.738 -2.398 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.357 0.124 -2.937 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.148 1.008 -3.283 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.947 -0.665 -3.855 1.00 0.00 H new ATOM 353 N LYS A 23 5.715 -0.166 -0.935 1.00 0.00 N ATOM 354 CA LYS A 23 7.212 -0.268 -1.022 1.00 0.00 C ATOM 355 C LYS A 23 7.892 -0.896 0.217 1.00 0.00 C ATOM 356 O LYS A 23 8.938 -1.503 0.101 1.00 0.00 O ATOM 357 CB LYS A 23 7.817 1.140 -1.240 1.00 0.00 C ATOM 358 CG LYS A 23 7.736 1.578 -2.721 1.00 0.00 C ATOM 359 CD LYS A 23 8.364 2.994 -2.848 1.00 0.00 C ATOM 360 CE LYS A 23 7.283 4.077 -2.675 1.00 0.00 C ATOM 361 NZ LYS A 23 7.857 5.345 -2.139 1.00 0.00 N ATOM 0 H LYS A 23 5.333 0.728 -1.244 1.00 0.00 H new ATOM 0 HA LYS A 23 7.405 -0.936 -1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.289 1.863 -0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.858 1.142 -0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.267 0.869 -3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.699 1.591 -3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.141 3.123 -2.095 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.843 3.101 -3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.804 4.271 -3.635 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.508 3.714 -2.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.101 6.052 -2.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.292 5.165 -1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.579 5.704 -2.796 1.00 0.00 H new ATOM 375 N THR A 24 7.278 -0.732 1.362 1.00 0.00 N ATOM 376 CA THR A 24 7.840 -1.283 2.640 1.00 0.00 C ATOM 377 C THR A 24 7.227 -2.577 3.204 1.00 0.00 C ATOM 378 O THR A 24 7.937 -3.441 3.680 1.00 0.00 O ATOM 379 CB THR A 24 7.730 -0.145 3.683 1.00 0.00 C ATOM 380 OG1 THR A 24 8.408 0.966 3.107 1.00 0.00 O ATOM 381 CG2 THR A 24 8.524 -0.440 4.964 1.00 0.00 C ATOM 0 H THR A 24 6.396 -0.231 1.470 1.00 0.00 H new ATOM 0 HA THR A 24 8.858 -1.599 2.412 1.00 0.00 H new ATOM 0 HB THR A 24 6.677 0.000 3.925 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.372 1.727 3.724 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.412 0.391 5.661 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.146 -1.353 5.424 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.578 -0.567 4.718 1.00 0.00 H new ATOM 389 N LYS A 25 5.933 -2.663 3.129 1.00 0.00 N ATOM 390 CA LYS A 25 5.169 -3.845 3.637 1.00 0.00 C ATOM 391 C LYS A 25 4.955 -4.963 2.606 1.00 0.00 C ATOM 392 O LYS A 25 4.593 -6.058 2.991 1.00 0.00 O ATOM 393 CB LYS A 25 3.791 -3.347 4.143 1.00 0.00 C ATOM 394 CG LYS A 25 3.955 -2.288 5.277 1.00 0.00 C ATOM 395 CD LYS A 25 4.540 -2.901 6.578 1.00 0.00 C ATOM 396 CE LYS A 25 3.532 -3.864 7.242 1.00 0.00 C ATOM 397 NZ LYS A 25 2.290 -3.129 7.620 1.00 0.00 N ATOM 0 H LYS A 25 5.345 -1.936 2.721 1.00 0.00 H new ATOM 0 HA LYS A 25 5.769 -4.289 4.431 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.232 -2.913 3.314 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.209 -4.192 4.512 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.608 -1.487 4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.986 -1.839 5.494 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.462 -3.436 6.349 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.799 -2.104 7.275 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.288 -4.676 6.557 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.979 -4.317 8.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.014 -3.389 8.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.465 -2.105 7.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.524 -3.380 6.962 1.00 0.00 H new ATOM 411 N HIS A 26 5.173 -4.677 1.346 1.00 0.00 N ATOM 412 CA HIS A 26 4.979 -5.719 0.282 1.00 0.00 C ATOM 413 C HIS A 26 6.199 -5.882 -0.625 1.00 0.00 C ATOM 414 O HIS A 26 6.624 -6.990 -0.892 1.00 0.00 O ATOM 415 CB HIS A 26 3.756 -5.330 -0.563 1.00 0.00 C ATOM 416 CG HIS A 26 2.543 -5.249 0.362 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.164 -6.199 1.153 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.625 -4.240 0.577 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.110 -5.837 1.807 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.745 -4.625 1.476 1.00 0.00 N ATOM 0 H HIS A 26 5.478 -3.765 1.005 1.00 0.00 H new ATOM 0 HA HIS A 26 4.829 -6.678 0.778 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.923 -4.372 -1.055 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.587 -6.067 -1.348 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.629 -7.102 1.247 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.629 -3.280 0.082 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.598 -6.453 2.531 1.00 0.00 H new ATOM 428 N SER A 27 6.719 -4.766 -1.063 1.00 0.00 N ATOM 429 CA SER A 27 7.912 -4.769 -1.964 1.00 0.00 C ATOM 430 C SER A 27 9.130 -4.298 -1.158 1.00 0.00 C ATOM 431 O SER A 27 9.811 -3.359 -1.518 1.00 0.00 O ATOM 432 CB SER A 27 7.600 -3.829 -3.149 1.00 0.00 C ATOM 433 OG SER A 27 8.743 -3.907 -3.991 1.00 0.00 O ATOM 0 H SER A 27 6.363 -3.838 -0.832 1.00 0.00 H new ATOM 0 HA SER A 27 8.135 -5.762 -2.354 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.699 -4.144 -3.676 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.430 -2.808 -2.808 1.00 0.00 H new ATOM 0 HG SER A 27 9.534 -3.607 -3.497 1.00 0.00 H new ATOM 439 N LYS A 28 9.311 -5.014 -0.075 1.00 0.00 N ATOM 440 CA LYS A 28 10.406 -4.835 0.939 1.00 0.00 C ATOM 441 C LYS A 28 11.765 -4.297 0.435 1.00 0.00 C ATOM 442 O LYS A 28 12.025 -4.206 -0.749 1.00 0.00 O ATOM 443 CB LYS A 28 10.595 -6.208 1.624 1.00 0.00 C ATOM 444 CG LYS A 28 11.079 -7.247 0.569 1.00 0.00 C ATOM 445 CD LYS A 28 11.016 -8.691 1.129 1.00 0.00 C ATOM 446 CE LYS A 28 9.551 -9.164 1.243 1.00 0.00 C ATOM 447 NZ LYS A 28 9.517 -10.563 1.750 1.00 0.00 N ATOM 0 H LYS A 28 8.686 -5.783 0.166 1.00 0.00 H new ATOM 0 HA LYS A 28 10.078 -4.041 1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.322 -6.127 2.432 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.657 -6.537 2.071 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.461 -7.175 -0.326 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.101 -7.015 0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.572 -9.365 0.477 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.494 -8.729 2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.998 -8.509 1.916 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.063 -9.107 0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.530 -10.881 1.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.030 -11.183 1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.967 -10.604 2.687 1.00 0.00 H new ATOM 461 N GLU A 29 12.611 -3.972 1.379 1.00 0.00 N ATOM 462 CA GLU A 29 13.966 -3.436 1.042 1.00 0.00 C ATOM 463 C GLU A 29 14.952 -4.608 0.978 1.00 0.00 C ATOM 464 O GLU A 29 15.777 -4.667 0.087 1.00 0.00 O ATOM 465 CB GLU A 29 14.388 -2.405 2.132 1.00 0.00 C ATOM 466 CG GLU A 29 14.404 -3.023 3.555 1.00 0.00 C ATOM 467 CD GLU A 29 14.793 -1.943 4.582 1.00 0.00 C ATOM 468 OE1 GLU A 29 15.924 -1.488 4.502 1.00 0.00 O ATOM 469 OE2 GLU A 29 13.935 -1.630 5.392 1.00 0.00 O ATOM 0 H GLU A 29 12.420 -4.056 2.377 1.00 0.00 H new ATOM 0 HA GLU A 29 13.957 -2.931 0.076 1.00 0.00 H new ATOM 0 HB2 GLU A 29 15.379 -2.016 1.896 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.701 -1.559 2.114 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.423 -3.432 3.796 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.113 -3.850 3.595 1.00 0.00 H new ATOM 476 N LYS A 30 14.830 -5.499 1.928 1.00 0.00 N ATOM 477 CA LYS A 30 15.716 -6.703 2.000 1.00 0.00 C ATOM 478 C LYS A 30 14.865 -7.970 2.101 1.00 0.00 C ATOM 479 O LYS A 30 13.730 -7.958 2.536 1.00 0.00 O ATOM 480 CB LYS A 30 16.626 -6.575 3.232 1.00 0.00 C ATOM 481 CG LYS A 30 17.588 -5.377 3.014 1.00 0.00 C ATOM 482 CD LYS A 30 18.498 -5.112 4.242 1.00 0.00 C ATOM 483 CE LYS A 30 19.407 -6.321 4.572 1.00 0.00 C ATOM 484 NZ LYS A 30 18.626 -7.421 5.208 1.00 0.00 N ATOM 0 H LYS A 30 14.137 -5.442 2.675 1.00 0.00 H new ATOM 0 HA LYS A 30 16.327 -6.768 1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 30 16.028 -6.421 4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 30 17.193 -7.494 3.380 1.00 0.00 H new ATOM 0 HG2 LYS A 30 18.210 -5.570 2.140 1.00 0.00 H new ATOM 0 HG3 LYS A 30 17.005 -4.482 2.799 1.00 0.00 H new ATOM 0 HD2 LYS A 30 19.118 -4.236 4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 30 17.878 -4.880 5.108 1.00 0.00 H new ATOM 0 HE2 LYS A 30 19.878 -6.686 3.659 1.00 0.00 H new ATOM 0 HE3 LYS A 30 20.208 -6.006 5.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 19.091 -7.711 6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 17.663 -7.088 5.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 18.578 -8.233 4.560 1.00 0.00 H new TER 498 LYS A 30 HETATM 499 ZN ZN A 31 -0.720 -3.365 1.951 1.00 0.00 ZN