USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=15 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 15 SER OG : rot -63:sc= 0.422 USER MOD Set 1.2: A 16 SER OG : rot 180:sc= 1.09 USER MOD Set 1.3: A 19 LYS NZ :NH3+ -162:sc= 0.186 (180deg=-1.55) USER MOD Set 2.1: A 12 SER OG : rot 73:sc= 0.648 USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= 0.39 F(o=-1.5!,f=1) USER MOD Single : A 1 LYS N :NH3+ -179:sc= 0 (180deg=-0.00167) USER MOD Single : A 1 LYS NZ :NH3+ 168:sc=-0.00844 (180deg=-0.181) USER MOD Single : A 2 THR OG1 : rot -170:sc= 0.0946 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.133 K(o=0.13,f=-5.3!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.598 USER MOD Single : A 25 LYS NZ :NH3+ 136:sc= -0.0428 (180deg=-0.413) USER MOD Single : A 27 SER OG : rot 180:sc= 0.0169 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.137) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.072 2.713 -3.430 1.00 0.00 N ATOM 2 CA LYS A 1 -12.821 3.796 -2.730 1.00 0.00 C ATOM 3 C LYS A 1 -11.861 4.971 -2.504 1.00 0.00 C ATOM 4 O LYS A 1 -12.116 6.084 -2.920 1.00 0.00 O ATOM 5 CB LYS A 1 -13.356 3.275 -1.364 1.00 0.00 C ATOM 6 CG LYS A 1 -14.176 4.359 -0.614 1.00 0.00 C ATOM 7 CD LYS A 1 -15.423 4.818 -1.420 1.00 0.00 C ATOM 8 CE LYS A 1 -16.400 3.647 -1.682 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.887 3.080 -0.391 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.709 1.911 -3.609 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.705 3.073 -4.334 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.279 2.399 -2.835 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.671 4.116 -3.332 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.980 2.397 -1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.518 2.958 -0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.495 3.967 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.538 5.220 -0.414 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.939 5.607 -0.873 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.104 5.245 -2.371 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.245 3.995 -2.276 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.901 2.871 -2.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.686 2.440 -0.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -16.118 2.552 0.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -17.197 3.853 0.233 1.00 0.00 H new ATOM 25 N THR A 2 -10.781 4.658 -1.838 1.00 0.00 N ATOM 26 CA THR A 2 -9.723 5.666 -1.517 1.00 0.00 C ATOM 27 C THR A 2 -8.427 5.126 -2.151 1.00 0.00 C ATOM 28 O THR A 2 -8.464 4.225 -2.968 1.00 0.00 O ATOM 29 CB THR A 2 -9.585 5.778 0.034 1.00 0.00 C ATOM 30 OG1 THR A 2 -10.910 5.684 0.548 1.00 0.00 O ATOM 31 CG2 THR A 2 -9.143 7.202 0.457 1.00 0.00 C ATOM 0 H THR A 2 -10.582 3.719 -1.493 1.00 0.00 H new ATOM 0 HA THR A 2 -9.955 6.660 -1.900 1.00 0.00 H new ATOM 0 HB THR A 2 -8.878 5.025 0.381 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.907 5.905 1.503 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.056 7.248 1.543 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.178 7.433 0.005 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.884 7.928 0.121 1.00 0.00 H new ATOM 39 N TYR A 3 -7.322 5.697 -1.751 1.00 0.00 N ATOM 40 CA TYR A 3 -5.985 5.274 -2.268 1.00 0.00 C ATOM 41 C TYR A 3 -5.664 4.084 -1.362 1.00 0.00 C ATOM 42 O TYR A 3 -5.004 4.223 -0.354 1.00 0.00 O ATOM 43 CB TYR A 3 -4.942 6.397 -2.069 1.00 0.00 C ATOM 44 CG TYR A 3 -5.226 7.609 -2.965 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.396 8.337 -2.852 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.288 7.992 -3.902 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.618 9.427 -3.659 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.507 9.083 -4.711 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.678 9.810 -4.596 1.00 0.00 C ATOM 50 OH TYR A 3 -5.914 10.908 -5.397 1.00 0.00 O ATOM 0 H TYR A 3 -7.289 6.457 -1.071 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.975 5.043 -3.333 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.941 6.710 -1.025 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.946 6.010 -2.287 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.140 8.047 -2.125 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.372 7.429 -4.001 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.535 9.989 -3.560 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.763 9.373 -5.438 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.154 11.042 -6.001 1.00 0.00 H new ATOM 60 N GLN A 4 -6.158 2.936 -1.752 1.00 0.00 N ATOM 61 CA GLN A 4 -5.930 1.696 -0.950 1.00 0.00 C ATOM 62 C GLN A 4 -4.925 0.733 -1.586 1.00 0.00 C ATOM 63 O GLN A 4 -4.620 0.817 -2.759 1.00 0.00 O ATOM 64 CB GLN A 4 -7.326 1.057 -0.770 1.00 0.00 C ATOM 65 CG GLN A 4 -7.272 -0.206 0.112 1.00 0.00 C ATOM 66 CD GLN A 4 -8.701 -0.603 0.492 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.378 0.131 1.184 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.198 -1.733 0.070 1.00 0.00 N ATOM 0 H GLN A 4 -6.713 2.804 -2.597 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.472 1.940 0.009 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.003 1.784 -0.321 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.736 0.800 -1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.784 -1.020 -0.424 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -6.682 -0.015 1.009 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.634 -2.353 -0.511 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.151 -1.997 0.321 1.00 0.00 H new ATOM 77 N CYS A 5 -4.447 -0.163 -0.758 1.00 0.00 N ATOM 78 CA CYS A 5 -3.455 -1.194 -1.182 1.00 0.00 C ATOM 79 C CYS A 5 -4.089 -2.280 -2.062 1.00 0.00 C ATOM 80 O CYS A 5 -5.298 -2.392 -2.137 1.00 0.00 O ATOM 81 CB CYS A 5 -2.877 -1.806 0.088 1.00 0.00 C ATOM 82 SG CYS A 5 -1.738 -3.190 -0.119 1.00 0.00 S ATOM 0 H CYS A 5 -4.714 -0.222 0.225 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.678 -0.728 -1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.360 -1.020 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.706 -2.139 0.712 1.00 0.00 H new ATOM 87 N GLN A 6 -3.236 -3.046 -2.700 1.00 0.00 N ATOM 88 CA GLN A 6 -3.700 -4.152 -3.601 1.00 0.00 C ATOM 89 C GLN A 6 -3.075 -5.503 -3.196 1.00 0.00 C ATOM 90 O GLN A 6 -2.951 -6.405 -4.004 1.00 0.00 O ATOM 91 CB GLN A 6 -3.310 -3.771 -5.045 1.00 0.00 C ATOM 92 CG GLN A 6 -1.770 -3.720 -5.202 1.00 0.00 C ATOM 93 CD GLN A 6 -1.447 -3.318 -6.641 1.00 0.00 C ATOM 94 OE1 GLN A 6 -1.333 -2.153 -6.963 1.00 0.00 O ATOM 95 NE2 GLN A 6 -1.299 -4.254 -7.540 1.00 0.00 N ATOM 0 H GLN A 6 -2.223 -2.951 -2.634 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.780 -4.273 -3.520 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.728 -4.497 -5.743 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.739 -2.801 -5.299 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.341 -3.003 -4.502 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.333 -4.691 -4.972 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -1.394 -5.235 -7.276 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.089 -4.004 -8.506 1.00 0.00 H new ATOM 104 N TYR A 7 -2.705 -5.588 -1.945 1.00 0.00 N ATOM 105 CA TYR A 7 -2.079 -6.824 -1.387 1.00 0.00 C ATOM 106 C TYR A 7 -2.826 -7.271 -0.131 1.00 0.00 C ATOM 107 O TYR A 7 -3.156 -8.434 -0.001 1.00 0.00 O ATOM 108 CB TYR A 7 -0.612 -6.521 -1.063 1.00 0.00 C ATOM 109 CG TYR A 7 0.159 -6.276 -2.368 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.405 -7.327 -3.231 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.614 -5.015 -2.706 1.00 0.00 C ATOM 112 CE1 TYR A 7 1.090 -7.124 -4.410 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.300 -4.813 -3.888 1.00 0.00 C ATOM 114 CZ TYR A 7 1.541 -5.865 -4.746 1.00 0.00 C ATOM 115 OH TYR A 7 2.227 -5.662 -5.926 1.00 0.00 O ATOM 0 H TYR A 7 -2.814 -4.832 -1.269 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.133 -7.633 -2.115 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.544 -5.645 -0.418 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.169 -7.354 -0.517 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.057 -8.318 -2.979 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.432 -4.183 -2.042 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.274 -7.956 -5.074 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.650 -3.823 -4.142 1.00 0.00 H new ATOM 0 HH TYR A 7 2.470 -4.716 -6.005 1.00 0.00 H new ATOM 125 N CYS A 8 -3.070 -6.336 0.757 1.00 0.00 N ATOM 126 CA CYS A 8 -3.789 -6.653 2.017 1.00 0.00 C ATOM 127 C CYS A 8 -5.120 -5.882 2.016 1.00 0.00 C ATOM 128 O CYS A 8 -5.975 -6.144 1.192 1.00 0.00 O ATOM 129 CB CYS A 8 -2.859 -6.241 3.197 1.00 0.00 C ATOM 130 SG CYS A 8 -2.421 -4.490 3.392 1.00 0.00 S ATOM 0 H CYS A 8 -2.796 -5.359 0.655 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.023 -7.713 2.116 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.334 -6.568 4.122 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.931 -6.805 3.099 1.00 0.00 H new ATOM 135 N GLU A 9 -5.253 -4.961 2.932 1.00 0.00 N ATOM 136 CA GLU A 9 -6.490 -4.137 3.055 1.00 0.00 C ATOM 137 C GLU A 9 -6.184 -2.655 3.300 1.00 0.00 C ATOM 138 O GLU A 9 -6.856 -1.805 2.749 1.00 0.00 O ATOM 139 CB GLU A 9 -7.329 -4.725 4.214 1.00 0.00 C ATOM 140 CG GLU A 9 -8.622 -3.906 4.457 1.00 0.00 C ATOM 141 CD GLU A 9 -9.468 -3.848 3.170 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.902 -4.905 2.743 1.00 0.00 O ATOM 143 OE2 GLU A 9 -9.631 -2.739 2.684 1.00 0.00 O ATOM 0 H GLU A 9 -4.534 -4.740 3.620 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.043 -4.176 2.116 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.590 -5.759 3.987 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.731 -4.740 5.125 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.202 -4.359 5.261 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.366 -2.896 4.778 1.00 0.00 H new ATOM 150 N LEU A 10 -5.189 -2.407 4.123 1.00 0.00 N ATOM 151 CA LEU A 10 -4.760 -1.008 4.483 1.00 0.00 C ATOM 152 C LEU A 10 -5.013 0.062 3.418 1.00 0.00 C ATOM 153 O LEU A 10 -4.759 -0.156 2.248 1.00 0.00 O ATOM 154 CB LEU A 10 -3.242 -1.007 4.830 1.00 0.00 C ATOM 155 CG LEU A 10 -2.795 0.428 5.327 1.00 0.00 C ATOM 156 CD1 LEU A 10 -1.655 0.306 6.362 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.256 1.289 4.150 1.00 0.00 C ATOM 0 H LEU A 10 -4.639 -3.137 4.575 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.386 -0.735 5.332 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.038 -1.747 5.603 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.661 -1.293 3.953 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.674 0.901 5.766 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.358 1.300 6.695 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.001 -0.275 7.217 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.801 -0.194 5.905 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.957 2.269 4.523 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.395 0.793 3.701 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.037 1.409 3.400 1.00 0.00 H new ATOM 169 N ARG A 11 -5.506 1.189 3.863 1.00 0.00 N ATOM 170 CA ARG A 11 -5.780 2.304 2.916 1.00 0.00 C ATOM 171 C ARG A 11 -5.139 3.600 3.418 1.00 0.00 C ATOM 172 O ARG A 11 -4.851 3.763 4.589 1.00 0.00 O ATOM 173 CB ARG A 11 -7.320 2.501 2.747 1.00 0.00 C ATOM 174 CG ARG A 11 -8.071 2.711 4.083 1.00 0.00 C ATOM 175 CD ARG A 11 -9.436 3.368 3.757 1.00 0.00 C ATOM 176 NE ARG A 11 -10.274 2.445 2.927 1.00 0.00 N ATOM 177 CZ ARG A 11 -11.574 2.464 3.045 1.00 0.00 C ATOM 178 NH1 ARG A 11 -12.247 3.392 2.420 1.00 0.00 N ATOM 179 NH2 ARG A 11 -12.155 1.558 3.782 1.00 0.00 N ATOM 0 H ARG A 11 -5.729 1.383 4.839 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.347 2.051 1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.499 3.361 2.101 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.735 1.630 2.240 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.217 1.759 4.594 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.491 3.346 4.752 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.959 3.612 4.681 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.278 4.305 3.223 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.830 1.803 2.271 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.756 4.084 1.853 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.263 3.425 2.498 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.595 0.849 4.255 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.170 1.558 3.885 1.00 0.00 H new ATOM 193 N SER A 12 -4.944 4.481 2.476 1.00 0.00 N ATOM 194 CA SER A 12 -4.334 5.825 2.705 1.00 0.00 C ATOM 195 C SER A 12 -5.455 6.838 2.400 1.00 0.00 C ATOM 196 O SER A 12 -6.620 6.487 2.359 1.00 0.00 O ATOM 197 CB SER A 12 -3.116 5.948 1.732 1.00 0.00 C ATOM 198 OG SER A 12 -2.436 7.167 2.014 1.00 0.00 O ATOM 0 H SER A 12 -5.197 4.313 1.502 1.00 0.00 H new ATOM 0 HA SER A 12 -3.963 5.995 3.716 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.443 5.100 1.858 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.455 5.934 0.696 1.00 0.00 H new ATOM 0 HG SER A 12 -1.947 7.081 2.859 1.00 0.00 H new ATOM 204 N ALA A 13 -5.059 8.064 2.203 1.00 0.00 N ATOM 205 CA ALA A 13 -6.010 9.171 1.897 1.00 0.00 C ATOM 206 C ALA A 13 -5.699 9.637 0.474 1.00 0.00 C ATOM 207 O ALA A 13 -6.582 9.788 -0.347 1.00 0.00 O ATOM 208 CB ALA A 13 -5.786 10.299 2.903 1.00 0.00 C ATOM 0 H ALA A 13 -4.082 8.354 2.243 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.051 8.854 1.967 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.475 11.117 2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.963 9.927 3.912 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.760 10.659 2.824 1.00 0.00 H new ATOM 214 N ASP A 14 -4.427 9.851 0.250 1.00 0.00 N ATOM 215 CA ASP A 14 -3.906 10.309 -1.075 1.00 0.00 C ATOM 216 C ASP A 14 -2.699 9.418 -1.429 1.00 0.00 C ATOM 217 O ASP A 14 -2.333 8.587 -0.619 1.00 0.00 O ATOM 218 CB ASP A 14 -3.514 11.792 -0.912 1.00 0.00 C ATOM 219 CG ASP A 14 -3.095 12.416 -2.256 1.00 0.00 C ATOM 220 OD1 ASP A 14 -1.928 12.261 -2.567 1.00 0.00 O ATOM 221 OD2 ASP A 14 -3.961 12.998 -2.891 1.00 0.00 O ATOM 0 H ASP A 14 -3.703 9.722 0.957 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.635 10.227 -1.881 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.355 12.348 -0.498 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.694 11.876 -0.199 1.00 0.00 H new ATOM 226 N SER A 15 -2.146 9.608 -2.610 1.00 0.00 N ATOM 227 CA SER A 15 -0.951 8.831 -3.103 1.00 0.00 C ATOM 228 C SER A 15 0.033 8.604 -1.943 1.00 0.00 C ATOM 229 O SER A 15 0.671 7.577 -1.812 1.00 0.00 O ATOM 230 CB SER A 15 -0.251 9.625 -4.236 1.00 0.00 C ATOM 231 OG SER A 15 0.353 10.757 -3.617 1.00 0.00 O ATOM 0 H SER A 15 -2.488 10.298 -3.279 1.00 0.00 H new ATOM 0 HA SER A 15 -1.279 7.865 -3.488 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.497 9.010 -4.737 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.969 9.934 -4.995 1.00 0.00 H new ATOM 0 HG SER A 15 -0.343 11.329 -3.232 1.00 0.00 H new ATOM 237 N SER A 16 0.099 9.630 -1.134 1.00 0.00 N ATOM 238 CA SER A 16 0.968 9.664 0.063 1.00 0.00 C ATOM 239 C SER A 16 -0.114 9.553 1.146 1.00 0.00 C ATOM 240 O SER A 16 -1.109 10.247 1.070 1.00 0.00 O ATOM 241 CB SER A 16 1.689 11.013 0.132 1.00 0.00 C ATOM 242 OG SER A 16 2.361 11.124 -1.114 1.00 0.00 O ATOM 0 H SER A 16 -0.444 10.482 -1.269 1.00 0.00 H new ATOM 0 HA SER A 16 1.755 8.912 0.119 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.985 11.832 0.277 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.391 11.045 0.965 1.00 0.00 H new ATOM 0 HG SER A 16 2.850 11.973 -1.147 1.00 0.00 H new ATOM 248 N ASN A 17 0.009 8.740 2.153 1.00 0.00 N ATOM 249 CA ASN A 17 1.169 7.833 2.416 1.00 0.00 C ATOM 250 C ASN A 17 0.874 6.357 2.093 1.00 0.00 C ATOM 251 O ASN A 17 0.849 5.494 2.950 1.00 0.00 O ATOM 252 CB ASN A 17 1.570 8.016 3.908 1.00 0.00 C ATOM 253 CG ASN A 17 0.458 7.658 4.921 1.00 0.00 C ATOM 254 OD1 ASN A 17 -0.766 7.385 4.552 1.00 0.00 O flip ATOM 255 ND2 ASN A 17 0.710 7.624 6.110 1.00 0.00 N flip ATOM 0 H ASN A 17 -0.714 8.661 2.869 1.00 0.00 H new ATOM 0 HA ASN A 17 1.990 8.105 1.752 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.444 7.398 4.114 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.868 9.053 4.066 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.654 7.831 6.437 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.022 7.388 6.780 1.00 0.00 H new ATOM 262 N LEU A 18 0.659 6.134 0.820 1.00 0.00 N ATOM 263 CA LEU A 18 0.361 4.761 0.299 1.00 0.00 C ATOM 264 C LEU A 18 1.660 4.204 -0.288 1.00 0.00 C ATOM 265 O LEU A 18 2.026 3.093 0.040 1.00 0.00 O ATOM 266 CB LEU A 18 -0.724 4.830 -0.805 1.00 0.00 C ATOM 267 CG LEU A 18 -0.992 3.409 -1.394 1.00 0.00 C ATOM 268 CD1 LEU A 18 -1.554 2.452 -0.319 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.003 3.524 -2.543 1.00 0.00 C ATOM 0 H LEU A 18 0.678 6.861 0.104 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.011 4.122 1.100 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.646 5.240 -0.393 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.402 5.505 -1.598 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.047 3.003 -1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.730 1.471 -0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.837 2.359 0.496 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.493 2.849 0.067 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.195 2.535 -2.959 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.935 3.946 -2.167 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.598 4.172 -3.320 1.00 0.00 H new ATOM 281 N LYS A 19 2.300 4.967 -1.146 1.00 0.00 N ATOM 282 CA LYS A 19 3.595 4.525 -1.777 1.00 0.00 C ATOM 283 C LYS A 19 4.449 3.730 -0.767 1.00 0.00 C ATOM 284 O LYS A 19 4.760 2.571 -0.965 1.00 0.00 O ATOM 285 CB LYS A 19 4.384 5.772 -2.261 1.00 0.00 C ATOM 286 CG LYS A 19 3.690 6.368 -3.504 1.00 0.00 C ATOM 287 CD LYS A 19 4.408 7.654 -4.005 1.00 0.00 C ATOM 288 CE LYS A 19 4.214 8.829 -3.024 1.00 0.00 C ATOM 289 NZ LYS A 19 2.759 9.052 -2.798 1.00 0.00 N ATOM 0 H LYS A 19 1.978 5.889 -1.441 1.00 0.00 H new ATOM 0 HA LYS A 19 3.370 3.878 -2.625 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.432 6.516 -1.466 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.411 5.496 -2.502 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.674 5.626 -4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.652 6.601 -3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.472 7.453 -4.128 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.020 7.930 -4.986 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.711 8.613 -2.078 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.673 9.732 -3.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.611 10.001 -2.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.251 8.973 -3.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.397 8.338 -2.134 1.00 0.00 H new ATOM 303 N THR A 20 4.789 4.418 0.297 1.00 0.00 N ATOM 304 CA THR A 20 5.611 3.830 1.397 1.00 0.00 C ATOM 305 C THR A 20 5.074 2.452 1.830 1.00 0.00 C ATOM 306 O THR A 20 5.835 1.510 1.917 1.00 0.00 O ATOM 307 CB THR A 20 5.616 4.855 2.576 1.00 0.00 C ATOM 308 OG1 THR A 20 6.389 4.251 3.606 1.00 0.00 O ATOM 309 CG2 THR A 20 4.228 5.091 3.215 1.00 0.00 C ATOM 0 H THR A 20 4.522 5.390 0.450 1.00 0.00 H new ATOM 0 HA THR A 20 6.631 3.653 1.056 1.00 0.00 H new ATOM 0 HB THR A 20 5.982 5.804 2.185 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.431 4.852 4.379 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.319 5.815 4.025 1.00 0.00 H new ATOM 0 HG22 THR A 20 3.541 5.474 2.461 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.845 4.150 3.611 1.00 0.00 H new ATOM 317 N HIS A 21 3.786 2.383 2.083 1.00 0.00 N ATOM 318 CA HIS A 21 3.142 1.099 2.511 1.00 0.00 C ATOM 319 C HIS A 21 3.557 -0.061 1.577 1.00 0.00 C ATOM 320 O HIS A 21 4.317 -0.925 1.970 1.00 0.00 O ATOM 321 CB HIS A 21 1.604 1.294 2.488 1.00 0.00 C ATOM 322 CG HIS A 21 0.925 -0.031 2.816 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.692 -0.485 4.003 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.441 -1.006 1.969 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.115 -1.642 3.921 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.055 -1.995 2.674 1.00 0.00 N ATOM 0 H HIS A 21 3.146 3.174 2.010 1.00 0.00 H new ATOM 0 HA HIS A 21 3.469 0.841 3.518 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.311 2.055 3.211 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.285 1.647 1.507 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.927 -0.006 4.872 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.466 -0.962 0.890 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.186 -2.237 4.771 1.00 0.00 H new ATOM 334 N ILE A 22 3.036 -0.025 0.375 1.00 0.00 N ATOM 335 CA ILE A 22 3.321 -1.061 -0.673 1.00 0.00 C ATOM 336 C ILE A 22 4.811 -1.435 -0.735 1.00 0.00 C ATOM 337 O ILE A 22 5.184 -2.590 -0.759 1.00 0.00 O ATOM 338 CB ILE A 22 2.825 -0.502 -2.046 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.268 -0.375 -1.981 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.262 -1.435 -3.209 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.671 0.113 -3.317 1.00 0.00 C ATOM 0 H ILE A 22 2.399 0.709 0.064 1.00 0.00 H new ATOM 0 HA ILE A 22 2.793 -1.981 -0.421 1.00 0.00 H new ATOM 0 HB ILE A 22 3.268 0.475 -2.237 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.836 -1.342 -1.723 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.994 0.319 -1.187 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.907 -1.028 -4.155 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.350 -1.506 -3.230 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.837 -2.427 -3.059 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.413 0.187 -3.226 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.082 1.092 -3.563 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.921 -0.595 -4.107 1.00 0.00 H new ATOM 353 N LYS A 23 5.624 -0.415 -0.774 1.00 0.00 N ATOM 354 CA LYS A 23 7.103 -0.590 -0.837 1.00 0.00 C ATOM 355 C LYS A 23 7.704 -1.428 0.329 1.00 0.00 C ATOM 356 O LYS A 23 8.361 -2.425 0.101 1.00 0.00 O ATOM 357 CB LYS A 23 7.702 0.833 -0.869 1.00 0.00 C ATOM 358 CG LYS A 23 9.235 0.795 -1.085 1.00 0.00 C ATOM 359 CD LYS A 23 9.913 2.004 -0.389 1.00 0.00 C ATOM 360 CE LYS A 23 9.826 1.827 1.147 1.00 0.00 C ATOM 361 NZ LYS A 23 10.488 2.958 1.859 1.00 0.00 N ATOM 0 H LYS A 23 5.316 0.557 -0.765 1.00 0.00 H new ATOM 0 HA LYS A 23 7.355 -1.168 -1.726 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.234 1.409 -1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.477 1.345 0.066 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.641 -0.135 -0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.458 0.810 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.955 2.079 -0.699 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.424 2.931 -0.688 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.781 1.765 1.450 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.297 0.887 1.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.414 2.812 2.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.491 3.000 1.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.021 3.851 1.601 1.00 0.00 H new ATOM 375 N THR A 24 7.446 -1.005 1.541 1.00 0.00 N ATOM 376 CA THR A 24 7.973 -1.703 2.766 1.00 0.00 C ATOM 377 C THR A 24 7.276 -2.966 3.276 1.00 0.00 C ATOM 378 O THR A 24 7.926 -3.845 3.812 1.00 0.00 O ATOM 379 CB THR A 24 8.004 -0.658 3.916 1.00 0.00 C ATOM 380 OG1 THR A 24 8.866 0.369 3.451 1.00 0.00 O ATOM 381 CG2 THR A 24 8.703 -1.164 5.196 1.00 0.00 C ATOM 0 H THR A 24 6.877 -0.183 1.743 1.00 0.00 H new ATOM 0 HA THR A 24 8.942 -2.086 2.446 1.00 0.00 H new ATOM 0 HB THR A 24 6.976 -0.385 4.152 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.934 1.072 4.131 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.686 -0.381 5.954 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.181 -2.044 5.572 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.736 -1.425 4.967 1.00 0.00 H new ATOM 389 N LYS A 25 5.992 -3.032 3.099 1.00 0.00 N ATOM 390 CA LYS A 25 5.213 -4.218 3.575 1.00 0.00 C ATOM 391 C LYS A 25 4.930 -5.287 2.519 1.00 0.00 C ATOM 392 O LYS A 25 4.494 -6.364 2.878 1.00 0.00 O ATOM 393 CB LYS A 25 3.895 -3.681 4.155 1.00 0.00 C ATOM 394 CG LYS A 25 4.232 -2.714 5.318 1.00 0.00 C ATOM 395 CD LYS A 25 2.969 -1.945 5.722 1.00 0.00 C ATOM 396 CE LYS A 25 3.287 -0.954 6.850 1.00 0.00 C ATOM 397 NZ LYS A 25 4.271 0.064 6.380 1.00 0.00 N ATOM 0 H LYS A 25 5.436 -2.310 2.640 1.00 0.00 H new ATOM 0 HA LYS A 25 5.824 -4.736 4.314 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.324 -3.163 3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.275 -4.503 4.513 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.619 -3.273 6.170 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.013 -2.018 5.012 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.570 -1.410 4.860 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.199 -2.643 6.049 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.372 -0.461 7.179 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.689 -1.488 7.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.973 1.008 6.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.209 -0.153 6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.318 0.048 5.341 1.00 0.00 H new ATOM 411 N HIS A 26 5.169 -4.992 1.265 1.00 0.00 N ATOM 412 CA HIS A 26 4.901 -6.020 0.208 1.00 0.00 C ATOM 413 C HIS A 26 6.075 -6.249 -0.752 1.00 0.00 C ATOM 414 O HIS A 26 6.570 -7.358 -0.834 1.00 0.00 O ATOM 415 CB HIS A 26 3.647 -5.583 -0.573 1.00 0.00 C ATOM 416 CG HIS A 26 2.445 -5.539 0.380 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.047 -6.514 1.136 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.547 -4.521 0.642 1.00 0.00 C ATOM 419 CE1 HIS A 26 0.999 -6.155 1.810 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.659 -4.925 1.526 1.00 0.00 N ATOM 0 H HIS A 26 5.532 -4.100 0.930 1.00 0.00 H new ATOM 0 HA HIS A 26 4.749 -6.977 0.707 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.807 -4.602 -1.020 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.453 -6.278 -1.390 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.493 -7.430 1.192 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.570 -3.541 0.189 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.477 -6.788 2.512 1.00 0.00 H new ATOM 428 N SER A 27 6.484 -5.212 -1.444 1.00 0.00 N ATOM 429 CA SER A 27 7.625 -5.312 -2.421 1.00 0.00 C ATOM 430 C SER A 27 8.813 -6.078 -1.813 1.00 0.00 C ATOM 431 O SER A 27 9.150 -7.155 -2.268 1.00 0.00 O ATOM 432 CB SER A 27 8.067 -3.892 -2.823 1.00 0.00 C ATOM 433 OG SER A 27 6.866 -3.297 -3.291 1.00 0.00 O ATOM 0 H SER A 27 6.070 -4.282 -1.374 1.00 0.00 H new ATOM 0 HA SER A 27 7.287 -5.862 -3.299 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.484 -3.346 -1.977 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.834 -3.913 -3.597 1.00 0.00 H new ATOM 0 HG SER A 27 7.046 -2.376 -3.573 1.00 0.00 H new ATOM 439 N LYS A 28 9.396 -5.487 -0.800 1.00 0.00 N ATOM 440 CA LYS A 28 10.560 -6.106 -0.093 1.00 0.00 C ATOM 441 C LYS A 28 10.121 -6.281 1.367 1.00 0.00 C ATOM 442 O LYS A 28 9.967 -5.326 2.105 1.00 0.00 O ATOM 443 CB LYS A 28 11.790 -5.154 -0.254 1.00 0.00 C ATOM 444 CG LYS A 28 11.503 -3.755 0.331 1.00 0.00 C ATOM 445 CD LYS A 28 12.455 -2.720 -0.288 1.00 0.00 C ATOM 446 CE LYS A 28 12.132 -1.352 0.326 1.00 0.00 C ATOM 447 NZ LYS A 28 12.858 -0.279 -0.410 1.00 0.00 N ATOM 0 H LYS A 28 9.108 -4.583 -0.426 1.00 0.00 H new ATOM 0 HA LYS A 28 10.856 -7.075 -0.494 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.655 -5.588 0.247 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.045 -5.063 -1.310 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.469 -3.474 0.132 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.626 -3.773 1.414 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.492 -2.991 -0.091 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.333 -2.690 -1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.058 -1.170 0.285 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.417 -1.340 1.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.634 0.645 0.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.882 -0.448 -0.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.565 -0.284 -1.408 1.00 0.00 H new ATOM 461 N GLU A 29 9.927 -7.524 1.733 1.00 0.00 N ATOM 462 CA GLU A 29 9.490 -7.863 3.124 1.00 0.00 C ATOM 463 C GLU A 29 10.619 -8.622 3.853 1.00 0.00 C ATOM 464 O GLU A 29 10.414 -9.676 4.426 1.00 0.00 O ATOM 465 CB GLU A 29 8.183 -8.705 2.980 1.00 0.00 C ATOM 466 CG GLU A 29 7.475 -9.017 4.334 1.00 0.00 C ATOM 467 CD GLU A 29 6.997 -7.735 5.049 1.00 0.00 C ATOM 468 OE1 GLU A 29 7.850 -7.020 5.551 1.00 0.00 O ATOM 469 OE2 GLU A 29 5.794 -7.531 5.056 1.00 0.00 O ATOM 0 H GLU A 29 10.054 -8.329 1.119 1.00 0.00 H new ATOM 0 HA GLU A 29 9.285 -6.979 3.728 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.488 -8.169 2.334 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.422 -9.645 2.482 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.622 -9.671 4.154 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.161 -9.560 4.984 1.00 0.00 H new ATOM 476 N LYS A 30 11.783 -8.019 3.779 1.00 0.00 N ATOM 477 CA LYS A 30 13.056 -8.528 4.403 1.00 0.00 C ATOM 478 C LYS A 30 12.929 -9.681 5.417 1.00 0.00 C ATOM 479 O LYS A 30 12.369 -9.560 6.489 1.00 0.00 O ATOM 480 CB LYS A 30 13.764 -7.306 5.062 1.00 0.00 C ATOM 481 CG LYS A 30 12.762 -6.476 5.915 1.00 0.00 C ATOM 482 CD LYS A 30 13.508 -5.304 6.590 1.00 0.00 C ATOM 483 CE LYS A 30 12.499 -4.405 7.339 1.00 0.00 C ATOM 484 NZ LYS A 30 11.872 -5.149 8.470 1.00 0.00 N ATOM 0 H LYS A 30 11.910 -7.139 3.280 1.00 0.00 H new ATOM 0 HA LYS A 30 13.630 -8.981 3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 30 14.584 -7.652 5.691 1.00 0.00 H new ATOM 0 HB3 LYS A 30 14.201 -6.673 4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.959 -6.095 5.284 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.299 -7.110 6.671 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.254 -5.688 7.286 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.042 -4.721 5.840 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.006 -3.517 7.717 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.727 -4.062 6.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.329 -4.488 9.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.235 -5.880 8.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.614 -5.598 9.044 1.00 0.00 H new TER 498 LYS A 30 HETATM 499 ZN ZN A 31 -0.834 -3.668 1.935 1.00 0.00 ZN