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 6 GLN :FLIP amide:sc= -2.58 F(o=-4.3!,f=-2.6) USER MOD Set 1.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 179:sc= -0.225 (180deg=-0.228) USER MOD Single : A 1 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.134) 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= -0.82 K(o=-0.82,f=-2.1) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 94:sc= 0.472 USER MOD Single : A 17 ASN : amide:sc= -4.53! C(o=-4.5!,f=-8!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 90:sc= 0.315 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -126:sc= 0.508 (180deg=-0.349) USER MOD Single : A 27 SER OG : rot 180:sc= -0.624 USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= -0.0206 (180deg=-0.237) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.334 10.012 0.270 1.00 0.00 N ATOM 2 CA LYS A 1 -11.492 10.591 1.355 1.00 0.00 C ATOM 3 C LYS A 1 -10.199 9.782 1.534 1.00 0.00 C ATOM 4 O LYS A 1 -9.142 10.349 1.739 1.00 0.00 O ATOM 5 CB LYS A 1 -12.293 10.616 2.693 1.00 0.00 C ATOM 6 CG LYS A 1 -12.804 9.214 3.119 1.00 0.00 C ATOM 7 CD LYS A 1 -13.564 9.354 4.461 1.00 0.00 C ATOM 8 CE LYS A 1 -13.921 7.968 5.016 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.799 7.226 4.068 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.210 10.565 0.178 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.811 10.041 -0.628 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.569 9.026 0.502 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.224 11.610 1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.659 11.021 3.482 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.143 11.290 2.589 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.461 8.802 2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.968 8.523 3.228 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.949 9.894 5.181 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.472 9.940 4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.009 7.398 5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.425 8.075 5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.151 6.361 4.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.604 7.827 3.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.256 6.972 3.218 1.00 0.00 H new ATOM 25 N THR A 2 -10.331 8.481 1.450 1.00 0.00 N ATOM 26 CA THR A 2 -9.157 7.563 1.605 1.00 0.00 C ATOM 27 C THR A 2 -8.838 6.793 0.318 1.00 0.00 C ATOM 28 O THR A 2 -9.568 6.818 -0.654 1.00 0.00 O ATOM 29 CB THR A 2 -9.448 6.550 2.748 1.00 0.00 C ATOM 30 OG1 THR A 2 -10.765 6.076 2.498 1.00 0.00 O ATOM 31 CG2 THR A 2 -9.498 7.217 4.133 1.00 0.00 C ATOM 0 H THR A 2 -11.218 8.007 1.278 1.00 0.00 H new ATOM 0 HA THR A 2 -8.289 8.179 1.841 1.00 0.00 H new ATOM 0 HB THR A 2 -8.667 5.789 2.759 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.015 5.425 3.187 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.704 6.463 4.893 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.539 7.691 4.343 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.286 7.970 4.146 1.00 0.00 H new ATOM 39 N TYR A 3 -7.718 6.129 0.407 1.00 0.00 N ATOM 40 CA TYR A 3 -7.156 5.286 -0.691 1.00 0.00 C ATOM 41 C TYR A 3 -7.196 3.845 -0.185 1.00 0.00 C ATOM 42 O TYR A 3 -7.371 3.624 0.995 1.00 0.00 O ATOM 43 CB TYR A 3 -5.688 5.676 -0.971 1.00 0.00 C ATOM 44 CG TYR A 3 -5.578 6.941 -1.834 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.180 8.130 -1.470 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.852 6.895 -3.008 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.058 9.248 -2.268 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.730 8.012 -3.803 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.331 9.195 -3.438 1.00 0.00 C ATOM 50 OH TYR A 3 -5.202 10.315 -4.235 1.00 0.00 O ATOM 0 H TYR A 3 -7.137 6.138 1.245 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.726 5.417 -1.611 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.170 5.837 -0.026 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.184 4.850 -1.474 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.750 8.184 -0.554 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.375 5.973 -3.305 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.535 10.171 -1.974 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.159 7.960 -4.718 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.656 10.097 -5.019 1.00 0.00 H new ATOM 60 N GLN A 4 -7.036 2.913 -1.085 1.00 0.00 N ATOM 61 CA GLN A 4 -7.051 1.468 -0.699 1.00 0.00 C ATOM 62 C GLN A 4 -5.836 0.800 -1.352 1.00 0.00 C ATOM 63 O GLN A 4 -5.241 1.352 -2.259 1.00 0.00 O ATOM 64 CB GLN A 4 -8.379 0.852 -1.190 1.00 0.00 C ATOM 65 CG GLN A 4 -8.547 -0.592 -0.650 1.00 0.00 C ATOM 66 CD GLN A 4 -9.974 -1.080 -0.942 1.00 0.00 C ATOM 67 OE1 GLN A 4 -10.947 -0.400 -0.678 1.00 0.00 O ATOM 68 NE2 GLN A 4 -10.162 -2.254 -1.482 1.00 0.00 N ATOM 0 H GLN A 4 -6.894 3.090 -2.080 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.989 1.327 0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.215 1.468 -0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.400 0.843 -2.280 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.820 -1.255 -1.120 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.354 -0.616 0.423 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.362 -2.843 -1.713 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.109 -2.582 -1.673 1.00 0.00 H new ATOM 77 N CYS A 5 -5.508 -0.372 -0.872 1.00 0.00 N ATOM 78 CA CYS A 5 -4.344 -1.129 -1.427 1.00 0.00 C ATOM 79 C CYS A 5 -4.942 -2.272 -2.253 1.00 0.00 C ATOM 80 O CYS A 5 -6.085 -2.636 -2.056 1.00 0.00 O ATOM 81 CB CYS A 5 -3.501 -1.680 -0.262 1.00 0.00 C ATOM 82 SG CYS A 5 -1.961 -2.548 -0.664 1.00 0.00 S ATOM 0 H CYS A 5 -6.001 -0.842 -0.112 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.695 -0.505 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.253 -0.846 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.129 -2.362 0.312 1.00 0.00 H new ATOM 87 N GLN A 6 -4.159 -2.802 -3.152 1.00 0.00 N ATOM 88 CA GLN A 6 -4.633 -3.927 -4.017 1.00 0.00 C ATOM 89 C GLN A 6 -3.685 -5.123 -3.837 1.00 0.00 C ATOM 90 O GLN A 6 -3.418 -5.872 -4.759 1.00 0.00 O ATOM 91 CB GLN A 6 -4.666 -3.438 -5.507 1.00 0.00 C ATOM 92 CG GLN A 6 -3.302 -2.852 -5.962 1.00 0.00 C ATOM 93 CD GLN A 6 -3.027 -1.437 -5.398 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.981 -0.752 -4.821 1.00 0.00 O flip ATOM 95 NE2 GLN A 6 -1.925 -0.937 -5.485 1.00 0.00 N flip ATOM 0 H GLN A 6 -3.200 -2.502 -3.328 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.638 -4.241 -3.737 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.936 -4.272 -6.155 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.441 -2.681 -5.622 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.503 -3.523 -5.647 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.276 -2.813 -7.051 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.165 -1.451 -5.931 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.758 -0.002 -5.113 1.00 0.00 H new ATOM 104 N TYR A 7 -3.216 -5.247 -2.622 1.00 0.00 N ATOM 105 CA TYR A 7 -2.279 -6.344 -2.230 1.00 0.00 C ATOM 106 C TYR A 7 -2.781 -6.976 -0.931 1.00 0.00 C ATOM 107 O TYR A 7 -2.912 -8.181 -0.841 1.00 0.00 O ATOM 108 CB TYR A 7 -0.862 -5.749 -2.047 1.00 0.00 C ATOM 109 CG TYR A 7 -0.449 -5.021 -3.340 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.399 -5.695 -4.546 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.133 -3.676 -3.316 1.00 0.00 C ATOM 112 CE1 TYR A 7 -0.042 -5.038 -5.703 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.224 -3.021 -4.474 1.00 0.00 C ATOM 114 CZ TYR A 7 0.272 -3.695 -5.675 1.00 0.00 C ATOM 115 OH TYR A 7 0.629 -3.037 -6.834 1.00 0.00 O ATOM 0 H TYR A 7 -3.452 -4.611 -1.860 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.236 -7.114 -3.000 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.851 -5.056 -1.206 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.149 -6.541 -1.817 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.642 -6.747 -4.581 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.166 -3.134 -2.382 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.008 -5.578 -6.638 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.469 -1.970 -4.440 1.00 0.00 H new ATOM 0 HH TYR A 7 0.816 -2.097 -6.632 1.00 0.00 H new ATOM 125 N CYS A 8 -3.045 -6.131 0.037 1.00 0.00 N ATOM 126 CA CYS A 8 -3.548 -6.604 1.367 1.00 0.00 C ATOM 127 C CYS A 8 -4.990 -6.129 1.560 1.00 0.00 C ATOM 128 O CYS A 8 -5.819 -6.871 2.047 1.00 0.00 O ATOM 129 CB CYS A 8 -2.653 -6.034 2.471 1.00 0.00 C ATOM 130 SG CYS A 8 -2.486 -4.236 2.623 1.00 0.00 S ATOM 0 H CYS A 8 -2.932 -5.120 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.524 -7.693 1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.024 -6.412 3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.654 -6.447 2.331 1.00 0.00 H new ATOM 135 N GLU A 9 -5.189 -4.894 1.170 1.00 0.00 N ATOM 136 CA GLU A 9 -6.481 -4.130 1.218 1.00 0.00 C ATOM 137 C GLU A 9 -6.524 -3.257 2.470 1.00 0.00 C ATOM 138 O GLU A 9 -7.440 -3.293 3.271 1.00 0.00 O ATOM 139 CB GLU A 9 -7.748 -5.082 1.209 1.00 0.00 C ATOM 140 CG GLU A 9 -7.783 -6.019 -0.038 1.00 0.00 C ATOM 141 CD GLU A 9 -7.298 -5.279 -1.297 1.00 0.00 C ATOM 142 OE1 GLU A 9 -8.116 -4.564 -1.855 1.00 0.00 O ATOM 143 OE2 GLU A 9 -6.134 -5.464 -1.618 1.00 0.00 O ATOM 0 H GLU A 9 -4.430 -4.333 0.783 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.519 -3.513 0.320 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.749 -5.688 2.115 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.654 -4.476 1.230 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.154 -6.891 0.140 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.798 -6.384 -0.195 1.00 0.00 H new ATOM 150 N LEU A 10 -5.483 -2.474 2.572 1.00 0.00 N ATOM 151 CA LEU A 10 -5.304 -1.524 3.706 1.00 0.00 C ATOM 152 C LEU A 10 -5.636 -0.175 3.092 1.00 0.00 C ATOM 153 O LEU A 10 -5.393 0.041 1.919 1.00 0.00 O ATOM 154 CB LEU A 10 -3.834 -1.606 4.188 1.00 0.00 C ATOM 155 CG LEU A 10 -3.503 -0.472 5.216 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.377 -0.952 6.153 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.956 0.779 4.471 1.00 0.00 C ATOM 0 H LEU A 10 -4.724 -2.455 1.891 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.927 -1.726 4.578 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.654 -2.578 4.647 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.164 -1.529 3.331 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.412 -0.231 5.767 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.142 -0.167 6.871 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.703 -1.845 6.686 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.489 -1.184 5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.729 1.562 5.194 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.049 0.512 3.928 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.706 1.141 3.768 1.00 0.00 H new ATOM 169 N ARG A 11 -6.177 0.693 3.905 1.00 0.00 N ATOM 170 CA ARG A 11 -6.553 2.044 3.405 1.00 0.00 C ATOM 171 C ARG A 11 -5.609 3.111 3.967 1.00 0.00 C ATOM 172 O ARG A 11 -5.192 3.056 5.108 1.00 0.00 O ATOM 173 CB ARG A 11 -8.035 2.330 3.821 1.00 0.00 C ATOM 174 CG ARG A 11 -9.084 1.499 2.988 1.00 0.00 C ATOM 175 CD ARG A 11 -8.915 -0.036 3.142 1.00 0.00 C ATOM 176 NE ARG A 11 -9.984 -0.713 2.337 1.00 0.00 N ATOM 177 CZ ARG A 11 -10.523 -1.852 2.698 1.00 0.00 C ATOM 178 NH1 ARG A 11 -10.550 -2.227 3.951 1.00 0.00 N ATOM 179 NH2 ARG A 11 -11.035 -2.600 1.764 1.00 0.00 N ATOM 0 H ARG A 11 -6.374 0.524 4.891 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.466 2.075 2.319 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.159 2.103 4.880 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.242 3.393 3.697 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.090 1.780 3.301 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.992 1.763 1.935 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.928 -0.345 2.798 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.991 -0.323 4.191 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.304 -0.270 1.476 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.146 -1.628 4.671 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.975 -3.118 4.208 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.007 -2.292 0.792 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.464 -3.494 2.004 1.00 0.00 H new ATOM 193 N SER A 12 -5.316 4.049 3.104 1.00 0.00 N ATOM 194 CA SER A 12 -4.408 5.196 3.427 1.00 0.00 C ATOM 195 C SER A 12 -5.156 6.509 3.156 1.00 0.00 C ATOM 196 O SER A 12 -6.356 6.488 2.975 1.00 0.00 O ATOM 197 CB SER A 12 -3.150 5.078 2.544 1.00 0.00 C ATOM 198 OG SER A 12 -2.651 3.776 2.824 1.00 0.00 O ATOM 0 H SER A 12 -5.682 4.069 2.152 1.00 0.00 H new ATOM 0 HA SER A 12 -4.107 5.182 4.475 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.392 5.193 1.488 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.417 5.847 2.789 1.00 0.00 H new ATOM 0 HG SER A 12 -1.841 3.615 2.296 1.00 0.00 H new ATOM 204 N ALA A 13 -4.445 7.610 3.119 1.00 0.00 N ATOM 205 CA ALA A 13 -5.092 8.939 2.866 1.00 0.00 C ATOM 206 C ALA A 13 -4.842 9.473 1.442 1.00 0.00 C ATOM 207 O ALA A 13 -5.753 9.986 0.821 1.00 0.00 O ATOM 208 CB ALA A 13 -4.554 9.942 3.911 1.00 0.00 C ATOM 0 H ALA A 13 -3.435 7.646 3.254 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.171 8.814 2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.011 10.918 3.747 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.799 9.590 4.913 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.472 10.026 3.811 1.00 0.00 H new ATOM 214 N ASP A 14 -3.623 9.341 0.978 1.00 0.00 N ATOM 215 CA ASP A 14 -3.233 9.819 -0.391 1.00 0.00 C ATOM 216 C ASP A 14 -2.495 8.692 -1.145 1.00 0.00 C ATOM 217 O ASP A 14 -2.535 7.544 -0.745 1.00 0.00 O ATOM 218 CB ASP A 14 -2.341 11.085 -0.184 1.00 0.00 C ATOM 219 CG ASP A 14 -2.036 11.824 -1.506 1.00 0.00 C ATOM 220 OD1 ASP A 14 -2.983 12.319 -2.094 1.00 0.00 O ATOM 221 OD2 ASP A 14 -0.869 11.847 -1.860 1.00 0.00 O ATOM 0 H ASP A 14 -2.861 8.911 1.503 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.098 10.080 -1.000 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.841 11.768 0.502 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.403 10.790 0.287 1.00 0.00 H new ATOM 226 N SER A 15 -1.847 9.056 -2.221 1.00 0.00 N ATOM 227 CA SER A 15 -1.079 8.089 -3.058 1.00 0.00 C ATOM 228 C SER A 15 0.362 8.127 -2.532 1.00 0.00 C ATOM 229 O SER A 15 0.983 7.096 -2.398 1.00 0.00 O ATOM 230 CB SER A 15 -1.120 8.537 -4.524 1.00 0.00 C ATOM 231 OG SER A 15 -0.342 7.575 -5.228 1.00 0.00 O ATOM 0 H SER A 15 -1.819 10.016 -2.564 1.00 0.00 H new ATOM 0 HA SER A 15 -1.494 7.082 -3.004 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.143 8.567 -4.899 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.708 9.539 -4.642 1.00 0.00 H new ATOM 0 HG SER A 15 -0.326 7.801 -6.181 1.00 0.00 H new ATOM 237 N SER A 16 0.847 9.313 -2.257 1.00 0.00 N ATOM 238 CA SER A 16 2.243 9.507 -1.731 1.00 0.00 C ATOM 239 C SER A 16 2.533 8.530 -0.575 1.00 0.00 C ATOM 240 O SER A 16 3.582 7.918 -0.497 1.00 0.00 O ATOM 241 CB SER A 16 2.392 10.951 -1.237 1.00 0.00 C ATOM 242 OG SER A 16 2.043 11.732 -2.370 1.00 0.00 O ATOM 0 H SER A 16 0.323 10.180 -2.377 1.00 0.00 H new ATOM 0 HA SER A 16 2.955 9.309 -2.532 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.734 11.155 -0.392 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.410 11.158 -0.906 1.00 0.00 H new ATOM 0 HG SER A 16 1.092 11.963 -2.328 1.00 0.00 H new ATOM 248 N ASN A 17 1.565 8.410 0.298 1.00 0.00 N ATOM 249 CA ASN A 17 1.719 7.495 1.468 1.00 0.00 C ATOM 250 C ASN A 17 1.367 6.054 1.077 1.00 0.00 C ATOM 251 O ASN A 17 1.847 5.145 1.717 1.00 0.00 O ATOM 252 CB ASN A 17 0.814 7.990 2.644 1.00 0.00 C ATOM 253 CG ASN A 17 -0.627 8.294 2.220 1.00 0.00 C ATOM 254 OD1 ASN A 17 -1.281 7.522 1.552 1.00 0.00 O ATOM 255 ND2 ASN A 17 -1.150 9.423 2.610 1.00 0.00 N ATOM 0 H ASN A 17 0.675 8.906 0.251 1.00 0.00 H new ATOM 0 HA ASN A 17 2.759 7.507 1.795 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.802 7.231 3.427 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.254 8.888 3.077 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.109 9.656 2.353 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.600 10.073 3.172 1.00 0.00 H new ATOM 262 N LEU A 18 0.561 5.849 0.059 1.00 0.00 N ATOM 263 CA LEU A 18 0.219 4.435 -0.332 1.00 0.00 C ATOM 264 C LEU A 18 1.533 3.822 -0.876 1.00 0.00 C ATOM 265 O LEU A 18 1.907 2.719 -0.531 1.00 0.00 O ATOM 266 CB LEU A 18 -0.867 4.431 -1.438 1.00 0.00 C ATOM 267 CG LEU A 18 -1.347 2.967 -1.697 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.177 2.435 -0.493 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.206 2.920 -2.973 1.00 0.00 C ATOM 0 H LEU A 18 0.132 6.580 -0.509 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.174 3.869 0.512 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.710 5.053 -1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.467 4.861 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.468 2.334 -1.821 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.500 1.414 -0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.562 2.448 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.051 3.069 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.539 1.897 -3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.074 3.568 -2.851 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.615 3.261 -3.823 1.00 0.00 H new ATOM 281 N LYS A 19 2.189 4.577 -1.726 1.00 0.00 N ATOM 282 CA LYS A 19 3.487 4.159 -2.347 1.00 0.00 C ATOM 283 C LYS A 19 4.405 3.725 -1.194 1.00 0.00 C ATOM 284 O LYS A 19 4.957 2.643 -1.208 1.00 0.00 O ATOM 285 CB LYS A 19 4.071 5.368 -3.117 1.00 0.00 C ATOM 286 CG LYS A 19 3.146 5.693 -4.320 1.00 0.00 C ATOM 287 CD LYS A 19 3.485 7.069 -4.944 1.00 0.00 C ATOM 288 CE LYS A 19 4.907 7.092 -5.540 1.00 0.00 C ATOM 289 NZ LYS A 19 5.160 8.416 -6.176 1.00 0.00 N ATOM 0 H LYS A 19 1.866 5.497 -2.024 1.00 0.00 H new ATOM 0 HA LYS A 19 3.372 3.336 -3.053 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.149 6.232 -2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.078 5.141 -3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.246 4.915 -5.077 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.106 5.688 -3.992 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.760 7.303 -5.724 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.397 7.845 -4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.643 6.906 -4.758 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.017 6.296 -6.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.119 8.431 -6.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.465 8.576 -6.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.072 9.167 -5.462 1.00 0.00 H new ATOM 303 N THR A 20 4.536 4.598 -0.221 1.00 0.00 N ATOM 304 CA THR A 20 5.392 4.306 0.973 1.00 0.00 C ATOM 305 C THR A 20 4.887 3.004 1.646 1.00 0.00 C ATOM 306 O THR A 20 5.677 2.108 1.865 1.00 0.00 O ATOM 307 CB THR A 20 5.301 5.520 1.912 1.00 0.00 C ATOM 308 OG1 THR A 20 5.822 6.580 1.121 1.00 0.00 O ATOM 309 CG2 THR A 20 6.304 5.392 3.071 1.00 0.00 C ATOM 0 H THR A 20 4.080 5.510 -0.205 1.00 0.00 H new ATOM 0 HA THR A 20 6.436 4.148 0.703 1.00 0.00 H new ATOM 0 HB THR A 20 4.289 5.639 2.300 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.093 7.005 0.623 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.221 6.262 3.722 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.086 4.490 3.642 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.316 5.333 2.671 1.00 0.00 H new ATOM 317 N HIS A 21 3.610 2.924 1.968 1.00 0.00 N ATOM 318 CA HIS A 21 3.021 1.696 2.612 1.00 0.00 C ATOM 319 C HIS A 21 3.644 0.461 1.932 1.00 0.00 C ATOM 320 O HIS A 21 4.281 -0.350 2.574 1.00 0.00 O ATOM 321 CB HIS A 21 1.460 1.747 2.427 1.00 0.00 C ATOM 322 CG HIS A 21 0.835 0.353 2.590 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.777 -0.322 3.690 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.234 -0.471 1.651 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.199 -1.463 3.473 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.152 -1.595 2.217 1.00 0.00 N ATOM 0 H HIS A 21 2.938 3.674 1.808 1.00 0.00 H new ATOM 0 HA HIS A 21 3.235 1.646 3.680 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.027 2.430 3.157 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.221 2.142 1.440 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.132 -0.006 4.592 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.102 -0.226 0.607 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.028 -2.211 4.233 1.00 0.00 H new ATOM 334 N ILE A 22 3.430 0.389 0.641 1.00 0.00 N ATOM 335 CA ILE A 22 3.963 -0.733 -0.190 1.00 0.00 C ATOM 336 C ILE A 22 5.478 -0.879 0.076 1.00 0.00 C ATOM 337 O ILE A 22 5.895 -1.929 0.514 1.00 0.00 O ATOM 338 CB ILE A 22 3.672 -0.410 -1.688 1.00 0.00 C ATOM 339 CG1 ILE A 22 2.125 -0.327 -1.886 1.00 0.00 C ATOM 340 CG2 ILE A 22 4.247 -1.545 -2.572 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.782 0.200 -3.293 1.00 0.00 C ATOM 0 H ILE A 22 2.894 1.080 0.116 1.00 0.00 H new ATOM 0 HA ILE A 22 3.484 -1.679 0.064 1.00 0.00 H new ATOM 0 HB ILE A 22 4.134 0.536 -1.969 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.682 -1.313 -1.744 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.692 0.329 -1.131 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.047 -1.326 -3.621 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.323 -1.619 -2.415 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.776 -2.490 -2.303 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.699 0.250 -3.409 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.207 1.195 -3.422 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.197 -0.472 -4.044 1.00 0.00 H new ATOM 353 N LYS A 23 6.230 0.162 -0.207 1.00 0.00 N ATOM 354 CA LYS A 23 7.718 0.179 0.005 1.00 0.00 C ATOM 355 C LYS A 23 8.158 -0.617 1.243 1.00 0.00 C ATOM 356 O LYS A 23 9.045 -1.443 1.158 1.00 0.00 O ATOM 357 CB LYS A 23 8.197 1.660 0.137 1.00 0.00 C ATOM 358 CG LYS A 23 9.730 1.770 0.391 1.00 0.00 C ATOM 359 CD LYS A 23 10.552 1.153 -0.770 1.00 0.00 C ATOM 360 CE LYS A 23 12.050 1.368 -0.487 1.00 0.00 C ATOM 361 NZ LYS A 23 12.865 0.788 -1.590 1.00 0.00 N ATOM 0 H LYS A 23 5.860 1.032 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 23 8.175 -0.303 -0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.943 2.203 -0.773 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.661 2.140 0.955 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.004 2.818 0.513 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.981 1.264 1.323 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.334 0.089 -0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.276 1.618 -1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.261 2.433 -0.389 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.320 0.901 0.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 13.875 0.937 -1.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 12.674 -0.232 -1.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.616 1.253 -2.487 1.00 0.00 H new ATOM 375 N THR A 24 7.509 -0.332 2.348 1.00 0.00 N ATOM 376 CA THR A 24 7.843 -1.033 3.633 1.00 0.00 C ATOM 377 C THR A 24 6.734 -1.936 4.213 1.00 0.00 C ATOM 378 O THR A 24 6.439 -1.892 5.389 1.00 0.00 O ATOM 379 CB THR A 24 8.254 0.077 4.653 1.00 0.00 C ATOM 380 OG1 THR A 24 9.231 0.841 3.955 1.00 0.00 O ATOM 381 CG2 THR A 24 9.036 -0.491 5.864 1.00 0.00 C ATOM 0 H THR A 24 6.760 0.357 2.417 1.00 0.00 H new ATOM 0 HA THR A 24 8.649 -1.737 3.428 1.00 0.00 H new ATOM 0 HB THR A 24 7.361 0.597 5.001 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.547 1.570 4.528 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.297 0.322 6.542 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.416 -1.217 6.390 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.946 -0.978 5.513 1.00 0.00 H new ATOM 389 N LYS A 25 6.142 -2.733 3.360 1.00 0.00 N ATOM 390 CA LYS A 25 5.053 -3.680 3.785 1.00 0.00 C ATOM 391 C LYS A 25 4.955 -4.856 2.806 1.00 0.00 C ATOM 392 O LYS A 25 4.720 -5.984 3.193 1.00 0.00 O ATOM 393 CB LYS A 25 3.641 -2.992 3.818 1.00 0.00 C ATOM 394 CG LYS A 25 3.484 -1.990 4.992 1.00 0.00 C ATOM 395 CD LYS A 25 3.486 -2.744 6.349 1.00 0.00 C ATOM 396 CE LYS A 25 3.370 -1.731 7.507 1.00 0.00 C ATOM 397 NZ LYS A 25 4.589 -0.876 7.554 1.00 0.00 N ATOM 0 H LYS A 25 6.369 -2.772 2.366 1.00 0.00 H new ATOM 0 HA LYS A 25 5.319 -4.015 4.788 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.475 -2.469 2.876 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.871 -3.759 3.896 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.297 -1.264 4.971 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.555 -1.431 4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.656 -3.449 6.385 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.402 -3.325 6.452 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.484 -1.110 7.372 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.248 -2.259 8.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.003 -0.914 8.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.283 -1.223 6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.333 0.106 7.326 1.00 0.00 H new ATOM 411 N HIS A 26 5.157 -4.531 1.556 1.00 0.00 N ATOM 412 CA HIS A 26 5.089 -5.532 0.442 1.00 0.00 C ATOM 413 C HIS A 26 6.401 -5.664 -0.333 1.00 0.00 C ATOM 414 O HIS A 26 6.777 -6.755 -0.716 1.00 0.00 O ATOM 415 CB HIS A 26 3.973 -5.115 -0.543 1.00 0.00 C ATOM 416 CG HIS A 26 2.616 -5.040 0.164 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.089 -5.983 0.872 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.683 -4.014 0.214 1.00 0.00 C ATOM 419 CE1 HIS A 26 0.939 -5.601 1.325 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.647 -4.383 0.941 1.00 0.00 N ATOM 0 H HIS A 26 5.374 -3.583 1.249 1.00 0.00 H new ATOM 0 HA HIS A 26 4.883 -6.500 0.898 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.213 -4.146 -0.981 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.921 -5.831 -1.363 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.516 -6.893 1.048 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.790 -3.055 -0.271 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.298 -6.211 1.944 1.00 0.00 H new ATOM 428 N SER A 27 7.052 -4.547 -0.536 1.00 0.00 N ATOM 429 CA SER A 27 8.345 -4.532 -1.288 1.00 0.00 C ATOM 430 C SER A 27 9.540 -4.142 -0.402 1.00 0.00 C ATOM 431 O SER A 27 10.314 -3.261 -0.721 1.00 0.00 O ATOM 432 CB SER A 27 8.174 -3.546 -2.469 1.00 0.00 C ATOM 433 OG SER A 27 7.754 -2.334 -1.862 1.00 0.00 O ATOM 0 H SER A 27 6.739 -3.633 -0.209 1.00 0.00 H new ATOM 0 HA SER A 27 8.571 -5.536 -1.648 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.109 -3.414 -3.014 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.436 -3.908 -3.185 1.00 0.00 H new ATOM 0 HG SER A 27 7.624 -1.650 -2.552 1.00 0.00 H new ATOM 439 N LYS A 28 9.639 -4.832 0.706 1.00 0.00 N ATOM 440 CA LYS A 28 10.747 -4.595 1.684 1.00 0.00 C ATOM 441 C LYS A 28 11.346 -5.987 1.891 1.00 0.00 C ATOM 442 O LYS A 28 12.465 -6.247 1.495 1.00 0.00 O ATOM 443 CB LYS A 28 10.140 -4.024 2.986 1.00 0.00 C ATOM 444 CG LYS A 28 11.236 -3.354 3.867 1.00 0.00 C ATOM 445 CD LYS A 28 12.320 -4.346 4.386 1.00 0.00 C ATOM 446 CE LYS A 28 11.709 -5.427 5.306 1.00 0.00 C ATOM 447 NZ LYS A 28 11.104 -4.785 6.506 1.00 0.00 N ATOM 0 H LYS A 28 8.985 -5.565 0.980 1.00 0.00 H new ATOM 0 HA LYS A 28 11.503 -3.882 1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 28 9.368 -3.294 2.742 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.656 -4.824 3.547 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.723 -2.568 3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.759 -2.873 4.721 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.812 -4.824 3.539 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.087 -3.795 4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.951 -5.993 4.764 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.479 -6.136 5.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.925 -5.507 7.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.757 -4.069 6.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.207 -4.330 6.241 1.00 0.00 H new ATOM 461 N GLU A 29 10.527 -6.800 2.515 1.00 0.00 N ATOM 462 CA GLU A 29 10.798 -8.233 2.870 1.00 0.00 C ATOM 463 C GLU A 29 12.116 -8.778 2.294 1.00 0.00 C ATOM 464 O GLU A 29 12.119 -9.458 1.287 1.00 0.00 O ATOM 465 CB GLU A 29 9.589 -9.086 2.369 1.00 0.00 C ATOM 466 CG GLU A 29 8.280 -8.820 3.181 1.00 0.00 C ATOM 467 CD GLU A 29 7.819 -7.347 3.118 1.00 0.00 C ATOM 468 OE1 GLU A 29 7.689 -6.854 2.010 1.00 0.00 O ATOM 469 OE2 GLU A 29 7.617 -6.784 4.182 1.00 0.00 O ATOM 0 H GLU A 29 9.601 -6.497 2.817 1.00 0.00 H new ATOM 0 HA GLU A 29 10.911 -8.296 3.952 1.00 0.00 H new ATOM 0 HB2 GLU A 29 9.408 -8.868 1.316 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.844 -10.144 2.436 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.485 -9.460 2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.442 -9.100 4.222 1.00 0.00 H new ATOM 476 N LYS A 30 13.197 -8.445 2.957 1.00 0.00 N ATOM 477 CA LYS A 30 14.541 -8.912 2.494 1.00 0.00 C ATOM 478 C LYS A 30 15.101 -9.908 3.521 1.00 0.00 C ATOM 479 O LYS A 30 14.444 -10.832 3.961 1.00 0.00 O ATOM 480 CB LYS A 30 15.499 -7.705 2.377 1.00 0.00 C ATOM 481 CG LYS A 30 16.570 -7.991 1.280 1.00 0.00 C ATOM 482 CD LYS A 30 17.996 -7.598 1.736 1.00 0.00 C ATOM 483 CE LYS A 30 18.101 -6.109 2.129 1.00 0.00 C ATOM 484 NZ LYS A 30 19.517 -5.781 2.463 1.00 0.00 N ATOM 0 H LYS A 30 13.206 -7.870 3.799 1.00 0.00 H new ATOM 0 HA LYS A 30 14.448 -9.392 1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.937 -6.805 2.125 1.00 0.00 H new ATOM 0 HB3 LYS A 30 15.985 -7.520 3.335 1.00 0.00 H new ATOM 0 HG2 LYS A 30 16.552 -9.050 1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 30 16.316 -7.440 0.374 1.00 0.00 H new ATOM 0 HD2 LYS A 30 18.286 -8.216 2.586 1.00 0.00 H new ATOM 0 HD3 LYS A 30 18.702 -7.809 0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 30 17.755 -5.480 1.309 1.00 0.00 H new ATOM 0 HE3 LYS A 30 17.457 -5.901 2.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 19.588 -4.778 2.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 19.832 -6.372 3.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 20.120 -5.964 1.636 1.00 0.00 H new TER 498 LYS A 30 HETATM 499 ZN ZN A 31 -0.925 -3.190 1.292 1.00 0.00 ZN