USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=14 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 12 SER OG : rot 80:sc= 0.414 USER MOD Set 1.2: A 17 ASN : amide:sc= -1.58 K(o=-1.2,f=-2.5!) USER MOD Set 2.1: A 6 GLN : amide:sc= -2.13! C(o=-2.1!,f=-3.7!) USER MOD Set 2.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 161:sc= -0.104 (180deg=-0.945) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -1.44 X(o=-1.4,f=-1.2) USER MOD Single : A 15 SER OG : rot 114:sc= 0.251 USER MOD Single : A 16 SER OG : rot -27:sc= 0.232 USER MOD Single : A 19 LYS NZ :NH3+ 171:sc=-0.00175 (180deg=-0.071) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 137:sc= -3.26! (180deg=-5.69!) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.278 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 150:sc= -0.612 USER MOD Single : A 28 LYS NZ :NH3+ -136:sc= -1.45 (180deg=-4.04!) USER MOD Single : A 30 LYS NZ :NH3+ 164:sc= -0.0873 (180deg=-0.514) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.921 7.870 -1.459 1.00 0.00 N ATOM 2 CA LYS A 1 -13.041 9.025 -1.809 1.00 0.00 C ATOM 3 C LYS A 1 -11.658 8.815 -1.171 1.00 0.00 C ATOM 4 O LYS A 1 -11.032 9.734 -0.678 1.00 0.00 O ATOM 5 CB LYS A 1 -13.709 10.328 -1.285 1.00 0.00 C ATOM 6 CG LYS A 1 -13.885 10.274 0.270 1.00 0.00 C ATOM 7 CD LYS A 1 -14.610 11.537 0.792 1.00 0.00 C ATOM 8 CE LYS A 1 -16.092 11.540 0.358 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.765 12.771 0.860 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.916 8.137 -1.598 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.691 7.061 -2.071 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.769 7.606 -0.465 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.911 9.104 -2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.099 11.190 -1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.680 10.461 -1.761 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.453 9.385 0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.909 10.188 0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.545 11.575 1.879 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.114 12.430 0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.162 11.494 -0.729 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.596 10.655 0.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.762 12.767 0.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.712 12.797 1.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.291 13.610 0.468 1.00 0.00 H new ATOM 25 N THR A 2 -11.230 7.580 -1.216 1.00 0.00 N ATOM 26 CA THR A 2 -9.909 7.188 -0.639 1.00 0.00 C ATOM 27 C THR A 2 -9.079 6.359 -1.625 1.00 0.00 C ATOM 28 O THR A 2 -9.476 6.110 -2.747 1.00 0.00 O ATOM 29 CB THR A 2 -10.181 6.379 0.663 1.00 0.00 C ATOM 30 OG1 THR A 2 -11.028 5.307 0.269 1.00 0.00 O ATOM 31 CG2 THR A 2 -11.032 7.182 1.670 1.00 0.00 C ATOM 0 H THR A 2 -11.751 6.811 -1.637 1.00 0.00 H new ATOM 0 HA THR A 2 -9.328 8.084 -0.422 1.00 0.00 H new ATOM 0 HB THR A 2 -9.229 6.099 1.114 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.238 4.752 1.049 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.199 6.582 2.565 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.507 8.098 1.940 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.991 7.433 1.217 1.00 0.00 H new ATOM 39 N TYR A 3 -7.934 5.967 -1.136 1.00 0.00 N ATOM 40 CA TYR A 3 -6.959 5.138 -1.909 1.00 0.00 C ATOM 41 C TYR A 3 -6.911 3.809 -1.163 1.00 0.00 C ATOM 42 O TYR A 3 -6.830 3.818 0.049 1.00 0.00 O ATOM 43 CB TYR A 3 -5.549 5.759 -1.886 1.00 0.00 C ATOM 44 CG TYR A 3 -5.335 6.695 -3.083 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.115 7.819 -3.275 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.339 6.402 -3.995 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.900 8.640 -4.364 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.125 7.222 -5.084 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.905 8.348 -5.277 1.00 0.00 C ATOM 50 OH TYR A 3 -4.694 9.171 -6.367 1.00 0.00 O ATOM 0 H TYR A 3 -7.621 6.197 -0.193 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.260 5.050 -2.953 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.408 6.313 -0.958 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.800 4.967 -1.902 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.897 8.057 -2.569 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.724 5.525 -3.855 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.514 9.517 -4.503 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.344 6.983 -5.790 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.955 8.818 -6.905 1.00 0.00 H new ATOM 60 N GLN A 4 -6.957 2.731 -1.899 1.00 0.00 N ATOM 61 CA GLN A 4 -6.918 1.371 -1.280 1.00 0.00 C ATOM 62 C GLN A 4 -5.694 0.622 -1.838 1.00 0.00 C ATOM 63 O GLN A 4 -5.193 0.946 -2.898 1.00 0.00 O ATOM 64 CB GLN A 4 -8.250 0.665 -1.649 1.00 0.00 C ATOM 65 CG GLN A 4 -8.405 -0.713 -0.949 1.00 0.00 C ATOM 66 CD GLN A 4 -8.666 -0.542 0.554 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.672 0.005 0.961 1.00 0.00 O ATOM 68 NE2 GLN A 4 -7.793 -0.994 1.413 1.00 0.00 N ATOM 0 H GLN A 4 -7.021 2.734 -2.917 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.822 1.405 -0.195 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.087 1.306 -1.372 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.298 0.528 -2.729 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.227 -1.265 -1.404 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.502 -1.305 -1.100 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.945 -1.455 1.084 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.959 -0.886 2.414 1.00 0.00 H new ATOM 77 N CYS A 5 -5.258 -0.360 -1.096 1.00 0.00 N ATOM 78 CA CYS A 5 -4.083 -1.192 -1.496 1.00 0.00 C ATOM 79 C CYS A 5 -4.658 -2.481 -2.091 1.00 0.00 C ATOM 80 O CYS A 5 -5.716 -2.928 -1.692 1.00 0.00 O ATOM 81 CB CYS A 5 -3.231 -1.516 -0.254 1.00 0.00 C ATOM 82 SG CYS A 5 -1.803 -2.599 -0.519 1.00 0.00 S ATOM 0 H CYS A 5 -5.678 -0.628 -0.206 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.446 -0.674 -2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.874 -0.577 0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.877 -1.978 0.493 1.00 0.00 H new ATOM 87 N GLN A 6 -3.931 -3.037 -3.023 1.00 0.00 N ATOM 88 CA GLN A 6 -4.377 -4.297 -3.691 1.00 0.00 C ATOM 89 C GLN A 6 -3.363 -5.418 -3.457 1.00 0.00 C ATOM 90 O GLN A 6 -3.010 -6.169 -4.347 1.00 0.00 O ATOM 91 CB GLN A 6 -4.571 -3.989 -5.215 1.00 0.00 C ATOM 92 CG GLN A 6 -3.307 -3.415 -5.940 1.00 0.00 C ATOM 93 CD GLN A 6 -2.946 -2.003 -5.447 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.801 -1.186 -5.168 1.00 0.00 O ATOM 95 NE2 GLN A 6 -1.691 -1.671 -5.330 1.00 0.00 N ATOM 0 H GLN A 6 -3.039 -2.670 -3.354 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.321 -4.643 -3.271 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.876 -4.906 -5.720 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.389 -3.277 -5.325 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.461 -4.083 -5.776 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.488 -3.388 -7.015 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.961 -2.346 -5.560 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.439 -0.737 -5.008 1.00 0.00 H new ATOM 104 N TYR A 7 -2.935 -5.470 -2.223 1.00 0.00 N ATOM 105 CA TYR A 7 -1.945 -6.487 -1.758 1.00 0.00 C ATOM 106 C TYR A 7 -2.503 -7.046 -0.453 1.00 0.00 C ATOM 107 O TYR A 7 -2.625 -8.245 -0.289 1.00 0.00 O ATOM 108 CB TYR A 7 -0.572 -5.798 -1.547 1.00 0.00 C ATOM 109 CG TYR A 7 -0.140 -5.173 -2.886 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.107 -5.946 -4.033 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.196 -3.837 -2.971 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.251 -5.395 -5.242 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.555 -3.288 -4.182 1.00 0.00 C ATOM 114 CZ TYR A 7 0.583 -4.060 -5.321 1.00 0.00 C ATOM 115 OH TYR A 7 0.928 -3.489 -6.528 1.00 0.00 O ATOM 0 H TYR A 7 -3.242 -4.827 -1.493 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.793 -7.291 -2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.645 -5.032 -0.775 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.169 -6.522 -1.208 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.365 -6.993 -3.979 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.177 -3.220 -2.085 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.272 -6.010 -6.130 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.817 -2.242 -4.238 1.00 0.00 H new ATOM 0 HH TYR A 7 1.130 -2.539 -6.395 1.00 0.00 H new ATOM 125 N CYS A 8 -2.827 -6.139 0.438 1.00 0.00 N ATOM 126 CA CYS A 8 -3.390 -6.506 1.755 1.00 0.00 C ATOM 127 C CYS A 8 -4.762 -5.810 1.726 1.00 0.00 C ATOM 128 O CYS A 8 -5.541 -6.032 0.818 1.00 0.00 O ATOM 129 CB CYS A 8 -2.448 -5.953 2.855 1.00 0.00 C ATOM 130 SG CYS A 8 -2.184 -4.162 2.926 1.00 0.00 S ATOM 0 H CYS A 8 -2.718 -5.135 0.293 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.488 -7.573 1.957 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.839 -6.272 3.821 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.475 -6.429 2.732 1.00 0.00 H new ATOM 135 N GLU A 9 -5.006 -4.994 2.712 1.00 0.00 N ATOM 136 CA GLU A 9 -6.292 -4.239 2.833 1.00 0.00 C ATOM 137 C GLU A 9 -6.013 -2.882 3.503 1.00 0.00 C ATOM 138 O GLU A 9 -6.615 -2.568 4.513 1.00 0.00 O ATOM 139 CB GLU A 9 -7.289 -5.071 3.686 1.00 0.00 C ATOM 140 CG GLU A 9 -7.599 -6.433 3.018 1.00 0.00 C ATOM 141 CD GLU A 9 -8.672 -7.193 3.821 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.761 -6.653 3.936 1.00 0.00 O ATOM 143 OE2 GLU A 9 -8.348 -8.277 4.280 1.00 0.00 O ATOM 0 H GLU A 9 -4.345 -4.811 3.467 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.727 -4.066 1.849 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.871 -5.237 4.679 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.214 -4.510 3.819 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.945 -6.274 1.997 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.690 -7.031 2.957 1.00 0.00 H new ATOM 150 N LEU A 10 -5.122 -2.101 2.937 1.00 0.00 N ATOM 151 CA LEU A 10 -4.819 -0.773 3.560 1.00 0.00 C ATOM 152 C LEU A 10 -5.438 0.366 2.775 1.00 0.00 C ATOM 153 O LEU A 10 -5.428 0.369 1.562 1.00 0.00 O ATOM 154 CB LEU A 10 -3.298 -0.488 3.602 1.00 0.00 C ATOM 155 CG LEU A 10 -3.056 0.901 4.311 1.00 0.00 C ATOM 156 CD1 LEU A 10 -3.271 0.764 5.838 1.00 0.00 C ATOM 157 CD2 LEU A 10 -1.680 1.461 3.992 1.00 0.00 C ATOM 0 H LEU A 10 -4.601 -2.320 2.088 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.232 -0.828 4.567 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.781 -1.281 4.142 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.890 -0.471 2.591 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.784 1.613 3.923 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.101 1.728 6.317 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.292 0.436 6.034 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.571 0.031 6.240 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.550 2.418 4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.915 0.763 4.333 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.586 1.604 2.916 1.00 0.00 H new ATOM 169 N ARG A 11 -5.957 1.298 3.528 1.00 0.00 N ATOM 170 CA ARG A 11 -6.588 2.484 2.919 1.00 0.00 C ATOM 171 C ARG A 11 -6.154 3.773 3.618 1.00 0.00 C ATOM 172 O ARG A 11 -5.905 3.817 4.807 1.00 0.00 O ATOM 173 CB ARG A 11 -8.122 2.295 2.966 1.00 0.00 C ATOM 174 CG ARG A 11 -8.705 1.693 4.285 1.00 0.00 C ATOM 175 CD ARG A 11 -8.766 2.707 5.442 1.00 0.00 C ATOM 176 NE ARG A 11 -9.515 3.916 4.983 1.00 0.00 N ATOM 177 CZ ARG A 11 -8.932 5.085 4.973 1.00 0.00 C ATOM 178 NH1 ARG A 11 -8.549 5.613 6.103 1.00 0.00 N ATOM 179 NH2 ARG A 11 -8.753 5.688 3.831 1.00 0.00 N ATOM 0 H ARG A 11 -5.967 1.280 4.548 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.265 2.580 1.882 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.592 3.264 2.795 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.413 1.649 2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.708 1.313 4.091 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.095 0.842 4.589 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.259 2.263 6.307 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.759 2.983 5.756 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.484 3.828 4.677 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.706 5.114 6.978 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.092 6.525 6.111 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.066 5.246 2.967 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.300 6.601 3.802 1.00 0.00 H new ATOM 193 N SER A 12 -6.072 4.788 2.804 1.00 0.00 N ATOM 194 CA SER A 12 -5.669 6.156 3.253 1.00 0.00 C ATOM 195 C SER A 12 -6.508 7.184 2.488 1.00 0.00 C ATOM 196 O SER A 12 -7.215 6.835 1.568 1.00 0.00 O ATOM 197 CB SER A 12 -4.167 6.354 2.952 1.00 0.00 C ATOM 198 OG SER A 12 -3.897 7.700 3.320 1.00 0.00 O ATOM 0 H SER A 12 -6.275 4.725 1.807 1.00 0.00 H new ATOM 0 HA SER A 12 -5.836 6.280 4.323 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.554 5.657 3.523 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.949 6.181 1.898 1.00 0.00 H new ATOM 0 HG SER A 12 -3.785 7.757 4.292 1.00 0.00 H new ATOM 204 N ALA A 13 -6.389 8.422 2.886 1.00 0.00 N ATOM 205 CA ALA A 13 -7.151 9.521 2.221 1.00 0.00 C ATOM 206 C ALA A 13 -6.231 10.147 1.157 1.00 0.00 C ATOM 207 O ALA A 13 -6.680 10.904 0.318 1.00 0.00 O ATOM 208 CB ALA A 13 -7.541 10.562 3.273 1.00 0.00 C ATOM 0 H ALA A 13 -5.789 8.723 3.654 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.060 9.147 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.098 11.369 2.797 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.162 10.093 4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.641 10.966 3.736 1.00 0.00 H new ATOM 214 N ASP A 14 -4.968 9.799 1.238 1.00 0.00 N ATOM 215 CA ASP A 14 -3.932 10.308 0.287 1.00 0.00 C ATOM 216 C ASP A 14 -3.273 9.102 -0.412 1.00 0.00 C ATOM 217 O ASP A 14 -3.694 7.974 -0.237 1.00 0.00 O ATOM 218 CB ASP A 14 -2.895 11.124 1.099 1.00 0.00 C ATOM 219 CG ASP A 14 -2.146 10.210 2.087 1.00 0.00 C ATOM 220 OD1 ASP A 14 -1.258 9.515 1.620 1.00 0.00 O ATOM 221 OD2 ASP A 14 -2.505 10.255 3.254 1.00 0.00 O ATOM 0 H ASP A 14 -4.604 9.163 1.947 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.369 10.952 -0.477 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.184 11.597 0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.398 11.924 1.643 1.00 0.00 H new ATOM 226 N SER A 15 -2.256 9.394 -1.179 1.00 0.00 N ATOM 227 CA SER A 15 -1.498 8.343 -1.931 1.00 0.00 C ATOM 228 C SER A 15 -0.043 8.380 -1.438 1.00 0.00 C ATOM 229 O SER A 15 0.595 7.355 -1.304 1.00 0.00 O ATOM 230 CB SER A 15 -1.568 8.667 -3.426 1.00 0.00 C ATOM 231 OG SER A 15 -1.004 7.522 -4.050 1.00 0.00 O ATOM 0 H SER A 15 -1.908 10.342 -1.321 1.00 0.00 H new ATOM 0 HA SER A 15 -1.917 7.350 -1.768 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.595 8.834 -3.751 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.007 9.570 -3.666 1.00 0.00 H new ATOM 0 HG SER A 15 -1.695 7.057 -4.566 1.00 0.00 H new ATOM 237 N SER A 16 0.419 9.587 -1.204 1.00 0.00 N ATOM 238 CA SER A 16 1.810 9.856 -0.711 1.00 0.00 C ATOM 239 C SER A 16 2.395 8.760 0.197 1.00 0.00 C ATOM 240 O SER A 16 3.526 8.355 0.003 1.00 0.00 O ATOM 241 CB SER A 16 1.811 11.213 0.038 1.00 0.00 C ATOM 242 OG SER A 16 0.838 11.082 1.063 1.00 0.00 O ATOM 0 H SER A 16 -0.136 10.432 -1.341 1.00 0.00 H new ATOM 0 HA SER A 16 2.455 9.875 -1.590 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.794 11.430 0.456 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.563 12.033 -0.636 1.00 0.00 H new ATOM 0 HG SER A 16 0.161 10.429 0.790 1.00 0.00 H new ATOM 248 N ASN A 17 1.613 8.306 1.151 1.00 0.00 N ATOM 249 CA ASN A 17 2.127 7.241 2.064 1.00 0.00 C ATOM 250 C ASN A 17 1.925 5.868 1.429 1.00 0.00 C ATOM 251 O ASN A 17 2.772 5.021 1.603 1.00 0.00 O ATOM 252 CB ASN A 17 1.393 7.280 3.440 1.00 0.00 C ATOM 253 CG ASN A 17 -0.098 6.914 3.358 1.00 0.00 C ATOM 254 OD1 ASN A 17 -0.483 5.808 3.030 1.00 0.00 O ATOM 255 ND2 ASN A 17 -0.963 7.841 3.657 1.00 0.00 N ATOM 0 H ASN A 17 0.660 8.621 1.332 1.00 0.00 H new ATOM 0 HA ASN A 17 3.189 7.423 2.227 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.889 6.593 4.126 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.490 8.279 3.865 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.962 7.639 3.616 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.641 8.769 3.932 1.00 0.00 H new ATOM 262 N LEU A 18 0.835 5.659 0.725 1.00 0.00 N ATOM 263 CA LEU A 18 0.594 4.324 0.077 1.00 0.00 C ATOM 264 C LEU A 18 1.853 3.886 -0.706 1.00 0.00 C ATOM 265 O LEU A 18 2.248 2.737 -0.682 1.00 0.00 O ATOM 266 CB LEU A 18 -0.627 4.434 -0.877 1.00 0.00 C ATOM 267 CG LEU A 18 -1.080 3.005 -1.318 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.594 2.193 -0.115 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.236 3.100 -2.309 1.00 0.00 C ATOM 0 H LEU A 18 0.103 6.352 0.571 1.00 0.00 H new ATOM 0 HA LEU A 18 0.385 3.575 0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.447 4.948 -0.376 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.365 5.029 -1.752 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.213 2.519 -1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.903 1.203 -0.450 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.799 2.095 0.624 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.445 2.706 0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.542 2.098 -2.608 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.077 3.611 -1.840 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.916 3.659 -3.188 1.00 0.00 H new ATOM 281 N LYS A 19 2.443 4.838 -1.387 1.00 0.00 N ATOM 282 CA LYS A 19 3.684 4.569 -2.190 1.00 0.00 C ATOM 283 C LYS A 19 4.700 3.869 -1.250 1.00 0.00 C ATOM 284 O LYS A 19 5.206 2.801 -1.545 1.00 0.00 O ATOM 285 CB LYS A 19 4.228 5.932 -2.712 1.00 0.00 C ATOM 286 CG LYS A 19 4.938 5.770 -4.089 1.00 0.00 C ATOM 287 CD LYS A 19 6.246 4.945 -3.999 1.00 0.00 C ATOM 288 CE LYS A 19 6.742 4.606 -5.423 1.00 0.00 C ATOM 289 NZ LYS A 19 7.017 5.836 -6.224 1.00 0.00 N ATOM 0 H LYS A 19 2.115 5.803 -1.423 1.00 0.00 H new ATOM 0 HA LYS A 19 3.494 3.926 -3.049 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.406 6.642 -2.806 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.927 6.348 -1.987 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.257 5.286 -4.789 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.164 6.756 -4.494 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.008 5.510 -3.462 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.072 4.028 -3.435 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.649 4.005 -5.358 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.994 4.000 -5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.489 5.573 -7.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.121 6.319 -6.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.633 6.474 -5.680 1.00 0.00 H new ATOM 303 N THR A 20 4.952 4.502 -0.127 1.00 0.00 N ATOM 304 CA THR A 20 5.912 3.944 0.881 1.00 0.00 C ATOM 305 C THR A 20 5.392 2.583 1.372 1.00 0.00 C ATOM 306 O THR A 20 6.106 1.604 1.344 1.00 0.00 O ATOM 307 CB THR A 20 6.032 4.922 2.075 1.00 0.00 C ATOM 308 OG1 THR A 20 6.326 6.187 1.493 1.00 0.00 O ATOM 309 CG2 THR A 20 7.287 4.616 2.928 1.00 0.00 C ATOM 0 H THR A 20 4.528 5.392 0.137 1.00 0.00 H new ATOM 0 HA THR A 20 6.894 3.815 0.425 1.00 0.00 H new ATOM 0 HB THR A 20 5.128 4.865 2.681 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.414 6.860 2.200 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.343 5.320 3.758 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.223 3.600 3.317 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.180 4.713 2.310 1.00 0.00 H new ATOM 317 N HIS A 21 4.159 2.576 1.816 1.00 0.00 N ATOM 318 CA HIS A 21 3.477 1.344 2.328 1.00 0.00 C ATOM 319 C HIS A 21 3.916 0.098 1.539 1.00 0.00 C ATOM 320 O HIS A 21 4.442 -0.833 2.111 1.00 0.00 O ATOM 321 CB HIS A 21 1.947 1.557 2.224 1.00 0.00 C ATOM 322 CG HIS A 21 1.240 0.238 2.489 1.00 0.00 C ATOM 323 ND1 HIS A 21 1.165 -0.362 3.633 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.572 -0.588 1.610 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.510 -1.470 3.491 1.00 0.00 C ATOM 326 NE2 HIS A 21 0.130 -1.643 2.252 1.00 0.00 N ATOM 0 H HIS A 21 3.573 3.410 1.845 1.00 0.00 H new ATOM 0 HA HIS A 21 3.757 1.175 3.368 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.623 2.308 2.944 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.686 1.931 1.234 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.559 -0.017 4.508 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.434 -0.396 0.556 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.304 -2.163 4.294 1.00 0.00 H new ATOM 334 N ILE A 22 3.685 0.120 0.249 1.00 0.00 N ATOM 335 CA ILE A 22 4.075 -1.038 -0.625 1.00 0.00 C ATOM 336 C ILE A 22 5.567 -1.368 -0.402 1.00 0.00 C ATOM 337 O ILE A 22 5.926 -2.471 -0.036 1.00 0.00 O ATOM 338 CB ILE A 22 3.792 -0.641 -2.108 1.00 0.00 C ATOM 339 CG1 ILE A 22 2.262 -0.391 -2.291 1.00 0.00 C ATOM 340 CG2 ILE A 22 4.235 -1.805 -3.043 1.00 0.00 C ATOM 341 CD1 ILE A 22 2.003 0.410 -3.589 1.00 0.00 C ATOM 0 H ILE A 22 3.240 0.895 -0.242 1.00 0.00 H new ATOM 0 HA ILE A 22 3.498 -1.929 -0.379 1.00 0.00 H new ATOM 0 HB ILE A 22 4.345 0.264 -2.358 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.733 -1.343 -2.331 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.870 0.156 -1.433 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.040 -1.533 -4.080 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.301 -1.992 -2.912 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.675 -2.706 -2.793 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.932 0.578 -3.705 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.517 1.370 -3.533 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.377 -0.152 -4.444 1.00 0.00 H new ATOM 353 N LYS A 23 6.386 -0.378 -0.638 1.00 0.00 N ATOM 354 CA LYS A 23 7.867 -0.510 -0.470 1.00 0.00 C ATOM 355 C LYS A 23 8.269 -1.213 0.853 1.00 0.00 C ATOM 356 O LYS A 23 9.154 -2.044 0.877 1.00 0.00 O ATOM 357 CB LYS A 23 8.464 0.911 -0.533 1.00 0.00 C ATOM 358 CG LYS A 23 9.997 0.890 -0.745 1.00 0.00 C ATOM 359 CD LYS A 23 10.606 2.327 -0.668 1.00 0.00 C ATOM 360 CE LYS A 23 10.100 3.267 -1.787 1.00 0.00 C ATOM 361 NZ LYS A 23 8.665 3.624 -1.588 1.00 0.00 N ATOM 0 H LYS A 23 6.082 0.545 -0.950 1.00 0.00 H new ATOM 0 HA LYS A 23 8.258 -1.143 -1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.994 1.466 -1.345 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.234 1.442 0.391 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.461 0.256 0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.225 0.449 -1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.365 2.765 0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.692 2.257 -0.725 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.704 4.174 -1.803 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.226 2.783 -2.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.531 4.639 -1.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.076 3.072 -2.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.387 3.410 -0.609 1.00 0.00 H new ATOM 375 N THR A 24 7.581 -0.849 1.905 1.00 0.00 N ATOM 376 CA THR A 24 7.839 -1.410 3.274 1.00 0.00 C ATOM 377 C THR A 24 7.154 -2.697 3.749 1.00 0.00 C ATOM 378 O THR A 24 7.779 -3.481 4.437 1.00 0.00 O ATOM 379 CB THR A 24 7.523 -0.277 4.285 1.00 0.00 C ATOM 380 OG1 THR A 24 8.281 0.837 3.827 1.00 0.00 O ATOM 381 CG2 THR A 24 8.065 -0.569 5.704 1.00 0.00 C ATOM 0 H THR A 24 6.826 -0.164 1.874 1.00 0.00 H new ATOM 0 HA THR A 24 8.875 -1.743 3.211 1.00 0.00 H new ATOM 0 HB THR A 24 6.443 -0.141 4.341 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.130 1.602 4.421 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.813 0.259 6.367 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.616 -1.487 6.083 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.148 -0.685 5.663 1.00 0.00 H new ATOM 389 N LYS A 25 5.919 -2.892 3.396 1.00 0.00 N ATOM 390 CA LYS A 25 5.191 -4.125 3.836 1.00 0.00 C ATOM 391 C LYS A 25 4.931 -5.158 2.731 1.00 0.00 C ATOM 392 O LYS A 25 4.341 -6.185 3.010 1.00 0.00 O ATOM 393 CB LYS A 25 3.849 -3.688 4.469 1.00 0.00 C ATOM 394 CG LYS A 25 4.137 -2.653 5.598 1.00 0.00 C ATOM 395 CD LYS A 25 2.910 -2.442 6.515 1.00 0.00 C ATOM 396 CE LYS A 25 2.689 -3.693 7.399 1.00 0.00 C ATOM 397 NZ LYS A 25 1.563 -3.463 8.348 1.00 0.00 N ATOM 0 H LYS A 25 5.373 -2.252 2.819 1.00 0.00 H new ATOM 0 HA LYS A 25 5.840 -4.635 4.548 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.200 -3.249 3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.324 -4.553 4.875 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.982 -2.994 6.196 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.425 -1.701 5.152 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.062 -1.565 7.144 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.023 -2.252 5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.473 -4.557 6.771 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.600 -3.921 7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.425 -4.310 8.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.784 -2.651 8.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.693 -3.267 7.813 1.00 0.00 H new ATOM 411 N HIS A 26 5.359 -4.885 1.520 1.00 0.00 N ATOM 412 CA HIS A 26 5.126 -5.869 0.411 1.00 0.00 C ATOM 413 C HIS A 26 6.401 -6.284 -0.334 1.00 0.00 C ATOM 414 O HIS A 26 6.546 -7.448 -0.657 1.00 0.00 O ATOM 415 CB HIS A 26 4.097 -5.255 -0.571 1.00 0.00 C ATOM 416 CG HIS A 26 2.759 -5.120 0.175 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.246 -6.035 0.934 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.837 -4.088 0.229 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.118 -5.630 1.422 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.827 -4.424 1.008 1.00 0.00 N ATOM 0 H HIS A 26 5.854 -4.034 1.253 1.00 0.00 H new ATOM 0 HA HIS A 26 4.747 -6.788 0.859 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.438 -4.281 -0.923 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.982 -5.889 -1.450 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.670 -6.944 1.120 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.931 -3.146 -0.291 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.497 -6.213 2.086 1.00 0.00 H new ATOM 428 N SER A 27 7.289 -5.354 -0.587 1.00 0.00 N ATOM 429 CA SER A 27 8.556 -5.716 -1.312 1.00 0.00 C ATOM 430 C SER A 27 9.686 -6.059 -0.325 1.00 0.00 C ATOM 431 O SER A 27 10.097 -7.203 -0.265 1.00 0.00 O ATOM 432 CB SER A 27 8.963 -4.527 -2.216 1.00 0.00 C ATOM 433 OG SER A 27 8.965 -3.384 -1.374 1.00 0.00 O ATOM 0 H SER A 27 7.198 -4.371 -0.329 1.00 0.00 H new ATOM 0 HA SER A 27 8.381 -6.603 -1.921 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.947 -4.690 -2.657 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.261 -4.404 -3.040 1.00 0.00 H new ATOM 0 HG SER A 27 9.629 -2.740 -1.698 1.00 0.00 H new ATOM 439 N LYS A 28 10.157 -5.088 0.415 1.00 0.00 N ATOM 440 CA LYS A 28 11.251 -5.322 1.409 1.00 0.00 C ATOM 441 C LYS A 28 10.707 -4.930 2.787 1.00 0.00 C ATOM 442 O LYS A 28 9.537 -4.627 2.908 1.00 0.00 O ATOM 443 CB LYS A 28 12.484 -4.454 1.023 1.00 0.00 C ATOM 444 CG LYS A 28 12.127 -2.944 0.981 1.00 0.00 C ATOM 445 CD LYS A 28 13.390 -2.055 0.757 1.00 0.00 C ATOM 446 CE LYS A 28 13.908 -2.147 -0.699 1.00 0.00 C ATOM 447 NZ LYS A 28 14.549 -3.465 -0.969 1.00 0.00 N ATOM 0 H LYS A 28 9.824 -4.125 0.372 1.00 0.00 H new ATOM 0 HA LYS A 28 11.567 -6.365 1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.286 -4.619 1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.860 -4.767 0.049 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.409 -2.763 0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.643 -2.659 1.915 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.151 -1.018 0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.178 -2.364 1.443 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.080 -1.996 -1.391 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.626 -1.348 -0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.433 -3.319 -1.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.758 -3.941 -0.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.904 -4.056 -1.531 1.00 0.00 H new ATOM 461 N GLU A 29 11.556 -4.954 3.783 1.00 0.00 N ATOM 462 CA GLU A 29 11.125 -4.584 5.171 1.00 0.00 C ATOM 463 C GLU A 29 11.831 -3.264 5.503 1.00 0.00 C ATOM 464 O GLU A 29 12.376 -3.083 6.575 1.00 0.00 O ATOM 465 CB GLU A 29 11.558 -5.713 6.151 1.00 0.00 C ATOM 466 CG GLU A 29 10.789 -7.036 5.880 1.00 0.00 C ATOM 467 CD GLU A 29 11.091 -7.600 4.476 1.00 0.00 C ATOM 468 OE1 GLU A 29 12.258 -7.863 4.227 1.00 0.00 O ATOM 469 OE2 GLU A 29 10.136 -7.733 3.727 1.00 0.00 O ATOM 0 H GLU A 29 12.538 -5.216 3.696 1.00 0.00 H new ATOM 0 HA GLU A 29 10.045 -4.467 5.255 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.629 -5.888 6.053 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.380 -5.392 7.177 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.061 -7.775 6.634 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.718 -6.860 5.978 1.00 0.00 H new ATOM 476 N LYS A 30 11.772 -2.394 4.521 1.00 0.00 N ATOM 477 CA LYS A 30 12.372 -1.021 4.557 1.00 0.00 C ATOM 478 C LYS A 30 12.691 -0.480 5.962 1.00 0.00 C ATOM 479 O LYS A 30 13.798 -0.559 6.453 1.00 0.00 O ATOM 480 CB LYS A 30 11.403 -0.068 3.831 1.00 0.00 C ATOM 481 CG LYS A 30 12.079 1.303 3.664 1.00 0.00 C ATOM 482 CD LYS A 30 11.204 2.214 2.791 1.00 0.00 C ATOM 483 CE LYS A 30 11.869 3.601 2.660 1.00 0.00 C ATOM 484 NZ LYS A 30 13.270 3.478 2.159 1.00 0.00 N ATOM 0 H LYS A 30 11.300 -2.598 3.640 1.00 0.00 H new ATOM 0 HA LYS A 30 13.342 -1.085 4.064 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.133 -0.476 2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.479 0.035 4.400 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.236 1.762 4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.061 1.181 3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.070 1.770 1.805 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.213 2.315 3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.289 4.223 1.979 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.868 4.102 3.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.602 4.405 1.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.886 3.147 2.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.300 2.796 1.375 1.00 0.00 H new TER 498 LYS A 30 HETATM 499 ZN ZN A 31 -0.725 -3.228 1.416 1.00 0.00 ZN