USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 21 HIS HE2 : A 21 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD Set 1.1: A 27 SER OG : rot 129:sc= -0.708 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 168:sc=-0.00713 (180deg=-0.131) USER MOD Set 2.1: A 15 SER OG : rot 180:sc= 0.103 USER MOD Set 2.2: A 19 LYS NZ :NH3+ -127:sc= 0.0274 (180deg=-0.593) USER MOD Set 3.1: A 16 SER OG : rot -47:sc= 1.18 USER MOD Set 3.2: A 17 ASN : amide:sc= -0.282 K(o=0.89,f=-0.69) USER MOD Single : A 1 LYS N :NH3+ 165:sc= 0 (180deg=-0.194) 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 :FLIP amide:sc= -0.759 F(o=-3!,f=-0.76) USER MOD Single : A 6 GLN : amide:sc= -0.268 K(o=-0.27,f=-3!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -153:sc= -2.31! USER MOD Single : A 20 THR OG1 : rot 85:sc= 0.797 USER MOD Single : A 23 LYS NZ :NH3+ -166:sc=-0.00932 (180deg=-0.185) USER MOD Single : A 24 THR OG1 : rot -32:sc= 0.309 USER MOD Single : A 25 LYS NZ :NH3+ -173:sc=-0.00766 (180deg=-0.13) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0604 (180deg=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.614 11.320 -0.191 1.00 0.00 N ATOM 2 CA LYS A 1 -9.129 11.421 -0.323 1.00 0.00 C ATOM 3 C LYS A 1 -8.455 10.210 0.362 1.00 0.00 C ATOM 4 O LYS A 1 -7.461 10.362 1.047 1.00 0.00 O ATOM 5 CB LYS A 1 -8.626 12.736 0.348 1.00 0.00 C ATOM 6 CG LYS A 1 -9.086 12.759 1.841 1.00 0.00 C ATOM 7 CD LYS A 1 -8.211 13.712 2.693 1.00 0.00 C ATOM 8 CE LYS A 1 -8.614 13.535 4.177 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.768 14.375 5.070 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.046 12.238 -0.419 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.972 10.596 -0.846 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.859 11.055 0.784 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.870 11.430 -1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.539 12.796 0.289 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.022 13.603 -0.181 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.128 13.074 1.896 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.035 11.751 2.253 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.154 13.484 2.556 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.357 14.746 2.379 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.662 13.804 4.306 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.517 12.487 4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.061 14.236 6.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.771 14.100 4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.881 15.377 4.814 1.00 0.00 H new ATOM 25 N THR A 2 -9.005 9.038 0.154 1.00 0.00 N ATOM 26 CA THR A 2 -8.408 7.817 0.788 1.00 0.00 C ATOM 27 C THR A 2 -7.827 6.899 -0.284 1.00 0.00 C ATOM 28 O THR A 2 -8.175 6.957 -1.447 1.00 0.00 O ATOM 29 CB THR A 2 -9.485 7.042 1.568 1.00 0.00 C ATOM 30 OG1 THR A 2 -10.146 8.031 2.352 1.00 0.00 O ATOM 31 CG2 THR A 2 -8.877 6.075 2.618 1.00 0.00 C ATOM 0 H THR A 2 -9.832 8.873 -0.420 1.00 0.00 H new ATOM 0 HA THR A 2 -7.619 8.137 1.468 1.00 0.00 H new ATOM 0 HB THR A 2 -10.099 6.480 0.864 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.855 7.609 2.881 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.679 5.553 3.140 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.238 5.348 2.116 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.286 6.643 3.336 1.00 0.00 H new ATOM 39 N TYR A 3 -6.939 6.078 0.200 1.00 0.00 N ATOM 40 CA TYR A 3 -6.212 5.073 -0.627 1.00 0.00 C ATOM 41 C TYR A 3 -6.324 3.721 0.089 1.00 0.00 C ATOM 42 O TYR A 3 -6.292 3.687 1.304 1.00 0.00 O ATOM 43 CB TYR A 3 -4.753 5.539 -0.725 1.00 0.00 C ATOM 44 CG TYR A 3 -4.754 7.031 -1.104 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.131 7.449 -2.367 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.398 7.977 -0.162 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.149 8.793 -2.678 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.419 9.316 -0.476 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.798 9.734 -1.733 1.00 0.00 C ATOM 50 OH TYR A 3 -4.821 11.081 -2.038 1.00 0.00 O ATOM 0 H TYR A 3 -6.675 6.063 1.185 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.621 4.972 -1.632 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.240 5.388 0.225 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.216 4.956 -1.474 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.412 6.720 -3.113 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.101 7.663 0.828 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.440 9.110 -3.668 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.136 10.045 0.269 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.545 11.599 -1.253 1.00 0.00 H new ATOM 60 N GLN A 4 -6.440 2.662 -0.676 1.00 0.00 N ATOM 61 CA GLN A 4 -6.562 1.287 -0.094 1.00 0.00 C ATOM 62 C GLN A 4 -5.438 0.363 -0.585 1.00 0.00 C ATOM 63 O GLN A 4 -5.070 0.384 -1.744 1.00 0.00 O ATOM 64 CB GLN A 4 -7.963 0.747 -0.495 1.00 0.00 C ATOM 65 CG GLN A 4 -8.182 -0.748 -0.133 1.00 0.00 C ATOM 66 CD GLN A 4 -7.923 -1.025 1.355 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.059 -1.949 1.670 1.00 0.00 O flip ATOM 68 NE2 GLN A 4 -8.499 -0.414 2.232 1.00 0.00 N flip ATOM 0 H GLN A 4 -6.456 2.693 -1.695 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.463 1.322 0.991 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.729 1.347 -0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.099 0.876 -1.569 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.203 -1.035 -0.383 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.520 -1.368 -0.737 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.176 0.310 1.989 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.306 -0.624 3.211 1.00 0.00 H new ATOM 77 N CYS A 5 -4.933 -0.423 0.336 1.00 0.00 N ATOM 78 CA CYS A 5 -3.833 -1.394 0.040 1.00 0.00 C ATOM 79 C CYS A 5 -4.366 -2.457 -0.931 1.00 0.00 C ATOM 80 O CYS A 5 -5.525 -2.814 -0.843 1.00 0.00 O ATOM 81 CB CYS A 5 -3.398 -2.041 1.367 1.00 0.00 C ATOM 82 SG CYS A 5 -2.078 -3.275 1.299 1.00 0.00 S ATOM 0 H CYS A 5 -5.247 -0.431 1.306 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.977 -0.897 -0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.081 -1.246 2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.274 -2.509 1.816 1.00 0.00 H new ATOM 87 N GLN A 6 -3.516 -2.938 -1.805 1.00 0.00 N ATOM 88 CA GLN A 6 -3.950 -3.981 -2.794 1.00 0.00 C ATOM 89 C GLN A 6 -3.322 -5.323 -2.390 1.00 0.00 C ATOM 90 O GLN A 6 -2.926 -6.122 -3.215 1.00 0.00 O ATOM 91 CB GLN A 6 -3.469 -3.560 -4.211 1.00 0.00 C ATOM 92 CG GLN A 6 -3.916 -2.123 -4.586 1.00 0.00 C ATOM 93 CD GLN A 6 -5.445 -1.982 -4.597 1.00 0.00 C ATOM 94 OE1 GLN A 6 -6.099 -2.051 -3.576 1.00 0.00 O ATOM 95 NE2 GLN A 6 -6.054 -1.787 -5.737 1.00 0.00 N ATOM 0 H GLN A 6 -2.539 -2.655 -1.878 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.035 -4.080 -2.805 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.382 -3.622 -4.256 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.859 -4.262 -4.947 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.491 -1.414 -3.875 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.521 -1.865 -5.568 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.514 -1.728 -6.600 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.069 -1.694 -5.763 1.00 0.00 H new ATOM 104 N TYR A 7 -3.261 -5.506 -1.096 1.00 0.00 N ATOM 105 CA TYR A 7 -2.687 -6.746 -0.493 1.00 0.00 C ATOM 106 C TYR A 7 -3.613 -7.183 0.645 1.00 0.00 C ATOM 107 O TYR A 7 -4.103 -8.296 0.655 1.00 0.00 O ATOM 108 CB TYR A 7 -1.266 -6.409 0.006 1.00 0.00 C ATOM 109 CG TYR A 7 -0.434 -6.001 -1.222 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.009 -6.962 -2.122 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.114 -4.680 -1.454 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.726 -6.604 -3.234 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.620 -4.324 -2.568 1.00 0.00 C ATOM 114 CZ TYR A 7 1.045 -5.282 -3.464 1.00 0.00 C ATOM 115 OH TYR A 7 1.780 -4.925 -4.576 1.00 0.00 O ATOM 0 H TYR A 7 -3.596 -4.826 -0.413 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.613 -7.567 -1.206 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.297 -5.600 0.735 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.819 -7.270 0.504 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.254 -8.000 -1.953 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.439 -3.919 -0.760 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.053 -7.364 -3.928 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.863 -3.286 -2.739 1.00 0.00 H new ATOM 0 HH TYR A 7 1.913 -3.954 -4.583 1.00 0.00 H new ATOM 125 N CYS A 8 -3.818 -6.278 1.570 1.00 0.00 N ATOM 126 CA CYS A 8 -4.702 -6.539 2.750 1.00 0.00 C ATOM 127 C CYS A 8 -5.810 -5.474 2.763 1.00 0.00 C ATOM 128 O CYS A 8 -6.032 -4.783 1.786 1.00 0.00 O ATOM 129 CB CYS A 8 -3.887 -6.446 4.051 1.00 0.00 C ATOM 130 SG CYS A 8 -3.304 -4.805 4.544 1.00 0.00 S ATOM 0 H CYS A 8 -3.400 -5.348 1.556 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.132 -7.538 2.679 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.497 -6.846 4.861 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.019 -7.098 3.954 1.00 0.00 H new ATOM 135 N GLU A 9 -6.466 -5.388 3.892 1.00 0.00 N ATOM 136 CA GLU A 9 -7.579 -4.408 4.082 1.00 0.00 C ATOM 137 C GLU A 9 -7.145 -3.244 4.991 1.00 0.00 C ATOM 138 O GLU A 9 -7.712 -2.974 6.033 1.00 0.00 O ATOM 139 CB GLU A 9 -8.807 -5.181 4.671 1.00 0.00 C ATOM 140 CG GLU A 9 -8.442 -6.248 5.748 1.00 0.00 C ATOM 141 CD GLU A 9 -7.643 -5.655 6.926 1.00 0.00 C ATOM 142 OE1 GLU A 9 -6.439 -5.539 6.771 1.00 0.00 O ATOM 143 OE2 GLU A 9 -8.286 -5.345 7.916 1.00 0.00 O ATOM 0 H GLU A 9 -6.273 -5.969 4.708 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.855 -3.961 3.127 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.497 -4.461 5.110 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.336 -5.673 3.855 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.357 -6.703 6.127 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.859 -7.043 5.283 1.00 0.00 H new ATOM 150 N PHE A 10 -6.116 -2.586 4.519 1.00 0.00 N ATOM 151 CA PHE A 10 -5.521 -1.413 5.231 1.00 0.00 C ATOM 152 C PHE A 10 -5.852 -0.179 4.377 1.00 0.00 C ATOM 153 O PHE A 10 -5.570 -0.163 3.196 1.00 0.00 O ATOM 154 CB PHE A 10 -3.976 -1.606 5.338 1.00 0.00 C ATOM 155 CG PHE A 10 -3.327 -0.319 5.892 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.485 0.045 7.220 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.596 0.504 5.054 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.924 1.215 7.695 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.038 1.674 5.531 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.201 2.027 6.847 1.00 0.00 C ATOM 0 H PHE A 10 -5.650 -2.821 3.643 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.916 -1.303 6.241 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.750 -2.449 5.991 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.561 -1.841 4.358 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.050 -0.589 7.887 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.461 0.229 4.018 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.052 1.494 8.731 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.473 2.312 4.867 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.763 2.941 7.219 1.00 0.00 H new ATOM 170 N ARG A 11 -6.445 0.807 5.004 1.00 0.00 N ATOM 171 CA ARG A 11 -6.824 2.071 4.292 1.00 0.00 C ATOM 172 C ARG A 11 -6.127 3.242 4.981 1.00 0.00 C ATOM 173 O ARG A 11 -6.017 3.266 6.192 1.00 0.00 O ATOM 174 CB ARG A 11 -8.358 2.234 4.346 1.00 0.00 C ATOM 175 CG ARG A 11 -8.866 2.309 5.805 1.00 0.00 C ATOM 176 CD ARG A 11 -10.395 2.217 5.799 1.00 0.00 C ATOM 177 NE ARG A 11 -10.851 2.214 7.217 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.347 1.124 7.732 1.00 0.00 C ATOM 179 NH1 ARG A 11 -12.598 0.819 7.518 1.00 0.00 N ATOM 180 NH2 ARG A 11 -10.561 0.373 8.453 1.00 0.00 N ATOM 0 H ARG A 11 -6.687 0.791 5.995 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.515 2.039 3.247 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.648 3.138 3.811 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.833 1.396 3.836 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.441 1.497 6.395 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.546 3.242 6.269 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.827 3.060 5.259 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.722 1.311 5.290 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.776 3.060 7.782 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.183 1.432 6.950 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.991 -0.033 7.919 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.589 0.645 8.600 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.918 -0.486 8.870 1.00 0.00 H new ATOM 194 N SER A 12 -5.673 4.179 4.189 1.00 0.00 N ATOM 195 CA SER A 12 -4.963 5.379 4.752 1.00 0.00 C ATOM 196 C SER A 12 -5.417 6.601 3.956 1.00 0.00 C ATOM 197 O SER A 12 -5.891 6.438 2.851 1.00 0.00 O ATOM 198 CB SER A 12 -3.443 5.058 4.633 1.00 0.00 C ATOM 199 OG SER A 12 -3.395 3.745 5.114 1.00 0.00 O ATOM 0 H SER A 12 -5.761 4.169 3.173 1.00 0.00 H new ATOM 0 HA SER A 12 -5.185 5.598 5.796 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.088 5.131 3.605 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.833 5.736 5.230 1.00 0.00 H new ATOM 0 HG SER A 12 -2.511 3.569 5.498 1.00 0.00 H new ATOM 205 N ALA A 13 -5.267 7.780 4.509 1.00 0.00 N ATOM 206 CA ALA A 13 -5.700 9.015 3.773 1.00 0.00 C ATOM 207 C ALA A 13 -4.531 9.975 3.515 1.00 0.00 C ATOM 208 O ALA A 13 -4.615 11.163 3.770 1.00 0.00 O ATOM 209 CB ALA A 13 -6.806 9.690 4.614 1.00 0.00 C ATOM 0 H ALA A 13 -4.866 7.943 5.433 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.080 8.742 2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.146 10.594 4.109 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.644 9.003 4.732 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.409 9.950 5.595 1.00 0.00 H new ATOM 215 N ASP A 14 -3.466 9.407 3.007 1.00 0.00 N ATOM 216 CA ASP A 14 -2.240 10.201 2.687 1.00 0.00 C ATOM 217 C ASP A 14 -1.765 9.881 1.256 1.00 0.00 C ATOM 218 O ASP A 14 -1.776 10.746 0.403 1.00 0.00 O ATOM 219 CB ASP A 14 -1.155 9.842 3.709 1.00 0.00 C ATOM 220 CG ASP A 14 0.152 10.528 3.294 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.343 11.666 3.685 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.883 9.857 2.593 1.00 0.00 O ATOM 0 H ASP A 14 -3.393 8.411 2.797 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.455 11.268 2.739 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.452 10.166 4.706 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.018 8.761 3.752 1.00 0.00 H new ATOM 227 N SER A 15 -1.366 8.639 1.086 1.00 0.00 N ATOM 228 CA SER A 15 -0.849 8.021 -0.188 1.00 0.00 C ATOM 229 C SER A 15 0.601 7.558 0.022 1.00 0.00 C ATOM 230 O SER A 15 0.852 6.369 0.008 1.00 0.00 O ATOM 231 CB SER A 15 -0.843 9.015 -1.398 1.00 0.00 C ATOM 232 OG SER A 15 -0.330 8.239 -2.477 1.00 0.00 O ATOM 0 H SER A 15 -1.381 7.969 1.855 1.00 0.00 H new ATOM 0 HA SER A 15 -1.521 7.195 -0.420 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.844 9.387 -1.614 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.216 9.884 -1.198 1.00 0.00 H new ATOM 0 HG SER A 15 -0.293 8.789 -3.287 1.00 0.00 H new ATOM 238 N SER A 16 1.518 8.481 0.214 1.00 0.00 N ATOM 239 CA SER A 16 2.948 8.075 0.423 1.00 0.00 C ATOM 240 C SER A 16 3.063 7.154 1.647 1.00 0.00 C ATOM 241 O SER A 16 3.950 6.330 1.733 1.00 0.00 O ATOM 242 CB SER A 16 3.841 9.345 0.611 1.00 0.00 C ATOM 243 OG SER A 16 3.449 9.971 1.822 1.00 0.00 O ATOM 0 H SER A 16 1.341 9.485 0.235 1.00 0.00 H new ATOM 0 HA SER A 16 3.294 7.530 -0.455 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.895 9.070 0.646 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.718 10.027 -0.230 1.00 0.00 H new ATOM 0 HG SER A 16 2.472 10.039 1.854 1.00 0.00 H new ATOM 249 N ASN A 17 2.152 7.312 2.575 1.00 0.00 N ATOM 250 CA ASN A 17 2.167 6.465 3.806 1.00 0.00 C ATOM 251 C ASN A 17 1.648 5.075 3.422 1.00 0.00 C ATOM 252 O ASN A 17 2.182 4.086 3.877 1.00 0.00 O ATOM 253 CB ASN A 17 1.257 7.092 4.884 1.00 0.00 C ATOM 254 CG ASN A 17 1.918 8.360 5.453 1.00 0.00 C ATOM 255 OD1 ASN A 17 2.401 9.216 4.739 1.00 0.00 O ATOM 256 ND2 ASN A 17 1.960 8.521 6.746 1.00 0.00 N ATOM 0 H ASN A 17 1.395 7.995 2.532 1.00 0.00 H new ATOM 0 HA ASN A 17 3.177 6.394 4.211 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.286 7.339 4.454 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.078 6.374 5.684 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.393 9.355 7.142 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.560 7.813 7.361 1.00 0.00 H new ATOM 263 N LEU A 18 0.628 5.022 2.595 1.00 0.00 N ATOM 264 CA LEU A 18 0.079 3.692 2.176 1.00 0.00 C ATOM 265 C LEU A 18 1.181 2.900 1.462 1.00 0.00 C ATOM 266 O LEU A 18 1.417 1.751 1.777 1.00 0.00 O ATOM 267 CB LEU A 18 -1.127 3.908 1.223 1.00 0.00 C ATOM 268 CG LEU A 18 -1.690 2.548 0.704 1.00 0.00 C ATOM 269 CD1 LEU A 18 -2.212 1.690 1.868 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.848 2.804 -0.269 1.00 0.00 C ATOM 0 H LEU A 18 0.157 5.834 2.196 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.258 3.135 3.050 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.913 4.454 1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.819 4.523 0.377 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.881 2.018 0.202 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.599 0.748 1.480 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.399 1.489 2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.009 2.224 2.385 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.238 1.852 -0.629 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.640 3.350 0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.490 3.392 -1.114 1.00 0.00 H new ATOM 282 N LYS A 19 1.829 3.528 0.511 1.00 0.00 N ATOM 283 CA LYS A 19 2.921 2.816 -0.226 1.00 0.00 C ATOM 284 C LYS A 19 3.936 2.315 0.791 1.00 0.00 C ATOM 285 O LYS A 19 4.358 1.185 0.697 1.00 0.00 O ATOM 286 CB LYS A 19 3.631 3.769 -1.227 1.00 0.00 C ATOM 287 CG LYS A 19 2.626 4.515 -2.131 1.00 0.00 C ATOM 288 CD LYS A 19 1.707 3.545 -2.911 1.00 0.00 C ATOM 289 CE LYS A 19 0.614 4.372 -3.620 1.00 0.00 C ATOM 290 NZ LYS A 19 -0.292 4.994 -2.604 1.00 0.00 N ATOM 0 H LYS A 19 1.653 4.488 0.216 1.00 0.00 H new ATOM 0 HA LYS A 19 2.491 1.988 -0.789 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.229 4.494 -0.675 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.319 3.195 -1.847 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.015 5.179 -1.520 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.171 5.142 -2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.286 2.978 -3.640 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.255 2.822 -2.232 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.073 5.147 -4.234 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.039 3.733 -4.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.279 4.754 -2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.052 4.634 -1.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.175 6.027 -2.621 1.00 0.00 H new ATOM 304 N THR A 20 4.315 3.144 1.733 1.00 0.00 N ATOM 305 CA THR A 20 5.303 2.682 2.757 1.00 0.00 C ATOM 306 C THR A 20 4.722 1.421 3.415 1.00 0.00 C ATOM 307 O THR A 20 5.395 0.410 3.409 1.00 0.00 O ATOM 308 CB THR A 20 5.514 3.831 3.761 1.00 0.00 C ATOM 309 OG1 THR A 20 6.103 4.843 2.957 1.00 0.00 O ATOM 310 CG2 THR A 20 6.616 3.505 4.784 1.00 0.00 C ATOM 0 H THR A 20 3.989 4.105 1.837 1.00 0.00 H new ATOM 0 HA THR A 20 6.274 2.430 2.331 1.00 0.00 H new ATOM 0 HB THR A 20 4.583 4.061 4.279 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.398 5.358 2.511 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.732 4.342 5.473 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.341 2.611 5.343 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.557 3.331 4.262 1.00 0.00 H new ATOM 318 N HIS A 21 3.519 1.500 3.955 1.00 0.00 N ATOM 319 CA HIS A 21 2.880 0.304 4.606 1.00 0.00 C ATOM 320 C HIS A 21 3.185 -0.942 3.746 1.00 0.00 C ATOM 321 O HIS A 21 3.772 -1.890 4.222 1.00 0.00 O ATOM 322 CB HIS A 21 1.333 0.549 4.716 1.00 0.00 C ATOM 323 CG HIS A 21 0.572 -0.777 4.864 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.373 -1.440 5.957 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.034 -1.538 3.884 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.297 -2.519 5.695 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.567 -2.615 4.417 1.00 0.00 N ATOM 0 H HIS A 21 2.952 2.348 3.971 1.00 0.00 H new ATOM 0 HA HIS A 21 3.276 0.147 5.609 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.123 1.190 5.572 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.981 1.077 3.829 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.694 -1.157 6.883 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.065 -1.286 2.834 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.594 -3.246 6.436 1.00 0.00 H new ATOM 335 N ILE A 22 2.782 -0.890 2.499 1.00 0.00 N ATOM 336 CA ILE A 22 3.016 -2.027 1.561 1.00 0.00 C ATOM 337 C ILE A 22 4.468 -2.554 1.546 1.00 0.00 C ATOM 338 O ILE A 22 4.711 -3.730 1.727 1.00 0.00 O ATOM 339 CB ILE A 22 2.576 -1.551 0.136 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.048 -1.206 0.180 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.853 -2.674 -0.891 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.565 -0.586 -1.147 1.00 0.00 C ATOM 0 H ILE A 22 2.294 -0.094 2.088 1.00 0.00 H new ATOM 0 HA ILE A 22 2.427 -2.878 1.903 1.00 0.00 H new ATOM 0 HB ILE A 22 3.138 -0.667 -0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.477 -2.110 0.388 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.855 -0.512 0.998 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.547 -2.343 -1.883 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.918 -2.906 -0.898 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.290 -3.566 -0.616 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.499 -0.361 -1.077 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.118 0.333 -1.342 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.734 -1.291 -1.961 1.00 0.00 H new ATOM 354 N LYS A 23 5.393 -1.657 1.337 1.00 0.00 N ATOM 355 CA LYS A 23 6.839 -2.028 1.285 1.00 0.00 C ATOM 356 C LYS A 23 7.461 -2.531 2.595 1.00 0.00 C ATOM 357 O LYS A 23 8.477 -3.197 2.540 1.00 0.00 O ATOM 358 CB LYS A 23 7.599 -0.793 0.749 1.00 0.00 C ATOM 359 CG LYS A 23 7.006 -0.455 -0.650 1.00 0.00 C ATOM 360 CD LYS A 23 7.718 0.750 -1.283 1.00 0.00 C ATOM 361 CE LYS A 23 6.921 1.213 -2.524 1.00 0.00 C ATOM 362 NZ LYS A 23 6.802 0.115 -3.529 1.00 0.00 N ATOM 0 H LYS A 23 5.205 -0.664 1.197 1.00 0.00 H new ATOM 0 HA LYS A 23 6.925 -2.896 0.632 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.486 0.052 1.428 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.666 -1.002 0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.100 -1.321 -1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.941 -0.242 -0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.796 1.563 -0.561 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.734 0.479 -1.568 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.927 1.541 -2.220 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.415 2.072 -2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.479 0.508 -4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.729 -0.339 -3.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.115 -0.590 -3.193 1.00 0.00 H new ATOM 376 N THR A 24 6.866 -2.215 3.719 1.00 0.00 N ATOM 377 CA THR A 24 7.420 -2.678 5.040 1.00 0.00 C ATOM 378 C THR A 24 6.539 -3.759 5.709 1.00 0.00 C ATOM 379 O THR A 24 6.962 -4.391 6.659 1.00 0.00 O ATOM 380 CB THR A 24 7.561 -1.426 5.952 1.00 0.00 C ATOM 381 OG1 THR A 24 8.176 -1.900 7.143 1.00 0.00 O ATOM 382 CG2 THR A 24 6.204 -0.876 6.435 1.00 0.00 C ATOM 0 H THR A 24 6.017 -1.654 3.784 1.00 0.00 H new ATOM 0 HA THR A 24 8.389 -3.151 4.878 1.00 0.00 H new ATOM 0 HB THR A 24 8.092 -0.654 5.395 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.894 -2.823 7.312 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.369 -0.003 7.067 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.599 -0.591 5.574 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.683 -1.644 7.006 1.00 0.00 H new ATOM 390 N LYS A 25 5.350 -3.940 5.197 1.00 0.00 N ATOM 391 CA LYS A 25 4.382 -4.950 5.747 1.00 0.00 C ATOM 392 C LYS A 25 4.199 -6.190 4.869 1.00 0.00 C ATOM 393 O LYS A 25 4.007 -7.271 5.390 1.00 0.00 O ATOM 394 CB LYS A 25 2.991 -4.306 5.928 1.00 0.00 C ATOM 395 CG LYS A 25 2.992 -3.249 7.067 1.00 0.00 C ATOM 396 CD LYS A 25 3.364 -3.850 8.456 1.00 0.00 C ATOM 397 CE LYS A 25 2.451 -5.042 8.833 1.00 0.00 C ATOM 398 NZ LYS A 25 1.013 -4.644 8.790 1.00 0.00 N ATOM 0 H LYS A 25 4.995 -3.417 4.397 1.00 0.00 H new ATOM 0 HA LYS A 25 4.816 -5.271 6.694 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.684 -3.835 4.994 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.257 -5.081 6.151 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.698 -2.457 6.819 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.006 -2.789 7.129 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.403 -4.179 8.443 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.284 -3.076 9.219 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.624 -5.870 8.146 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.704 -5.398 9.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.427 -5.420 9.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.870 -3.795 9.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.738 -4.440 7.808 1.00 0.00 H new ATOM 412 N HIS A 26 4.261 -6.012 3.574 1.00 0.00 N ATOM 413 CA HIS A 26 4.084 -7.160 2.637 1.00 0.00 C ATOM 414 C HIS A 26 5.380 -7.618 1.980 1.00 0.00 C ATOM 415 O HIS A 26 5.673 -8.799 1.957 1.00 0.00 O ATOM 416 CB HIS A 26 3.054 -6.716 1.590 1.00 0.00 C ATOM 417 CG HIS A 26 1.718 -6.429 2.299 1.00 0.00 C ATOM 418 ND1 HIS A 26 1.045 -7.310 2.962 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.956 -5.273 2.402 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.036 -6.778 3.440 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.126 -5.513 3.112 1.00 0.00 N ATOM 0 H HIS A 26 4.428 -5.113 3.123 1.00 0.00 H new ATOM 0 HA HIS A 26 3.741 -8.031 3.195 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.405 -5.824 1.070 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.922 -7.493 0.837 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.324 -8.283 3.091 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.213 -4.319 1.965 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.767 -7.309 4.032 1.00 0.00 H new ATOM 429 N SER A 27 6.108 -6.664 1.473 1.00 0.00 N ATOM 430 CA SER A 27 7.411 -6.972 0.796 1.00 0.00 C ATOM 431 C SER A 27 8.618 -6.475 1.605 1.00 0.00 C ATOM 432 O SER A 27 8.473 -5.830 2.624 1.00 0.00 O ATOM 433 CB SER A 27 7.423 -6.313 -0.600 1.00 0.00 C ATOM 434 OG SER A 27 7.327 -4.914 -0.366 1.00 0.00 O ATOM 0 H SER A 27 5.860 -5.675 1.496 1.00 0.00 H new ATOM 0 HA SER A 27 7.496 -8.055 0.712 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.337 -6.558 -1.141 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.590 -6.667 -1.207 1.00 0.00 H new ATOM 0 HG SER A 27 8.038 -4.451 -0.857 1.00 0.00 H new ATOM 440 N LYS A 28 9.773 -6.820 1.096 1.00 0.00 N ATOM 441 CA LYS A 28 11.081 -6.445 1.709 1.00 0.00 C ATOM 442 C LYS A 28 11.916 -5.813 0.584 1.00 0.00 C ATOM 443 O LYS A 28 12.484 -6.544 -0.205 1.00 0.00 O ATOM 444 CB LYS A 28 11.781 -7.712 2.256 1.00 0.00 C ATOM 445 CG LYS A 28 13.148 -7.325 2.889 1.00 0.00 C ATOM 446 CD LYS A 28 13.958 -8.581 3.303 1.00 0.00 C ATOM 447 CE LYS A 28 14.348 -9.437 2.071 1.00 0.00 C ATOM 448 NZ LYS A 28 15.153 -8.634 1.103 1.00 0.00 N ATOM 0 H LYS A 28 9.864 -7.371 0.242 1.00 0.00 H new ATOM 0 HA LYS A 28 10.955 -5.751 2.540 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.149 -8.196 3.001 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.933 -8.431 1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.726 -6.736 2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.980 -6.695 3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.859 -8.275 3.835 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.369 -9.184 3.994 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.920 -10.307 2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.448 -9.810 1.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.615 -9.271 0.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.528 -7.977 0.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.877 -8.094 1.618 1.00 0.00 H new ATOM 462 N GLU A 29 11.952 -4.501 0.561 1.00 0.00 N ATOM 463 CA GLU A 29 12.718 -3.707 -0.467 1.00 0.00 C ATOM 464 C GLU A 29 13.073 -4.494 -1.745 1.00 0.00 C ATOM 465 O GLU A 29 14.094 -5.151 -1.826 1.00 0.00 O ATOM 466 CB GLU A 29 14.007 -3.178 0.204 1.00 0.00 C ATOM 467 CG GLU A 29 13.631 -2.227 1.375 1.00 0.00 C ATOM 468 CD GLU A 29 14.878 -1.616 2.061 1.00 0.00 C ATOM 469 OE1 GLU A 29 15.954 -2.181 1.934 1.00 0.00 O ATOM 470 OE2 GLU A 29 14.669 -0.595 2.698 1.00 0.00 O ATOM 0 H GLU A 29 11.461 -3.920 1.241 1.00 0.00 H new ATOM 0 HA GLU A 29 12.070 -2.897 -0.802 1.00 0.00 H new ATOM 0 HB2 GLU A 29 14.604 -4.011 0.576 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.619 -2.648 -0.526 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.997 -1.425 0.999 1.00 0.00 H new ATOM 0 HG3 GLU A 29 13.046 -2.776 2.113 1.00 0.00 H new ATOM 477 N LYS A 30 12.191 -4.388 -2.706 1.00 0.00 N ATOM 478 CA LYS A 30 12.368 -5.092 -4.013 1.00 0.00 C ATOM 479 C LYS A 30 12.960 -4.136 -5.061 1.00 0.00 C ATOM 480 O LYS A 30 14.068 -3.654 -4.946 1.00 0.00 O ATOM 481 CB LYS A 30 10.989 -5.609 -4.478 1.00 0.00 C ATOM 482 CG LYS A 30 10.027 -4.415 -4.758 1.00 0.00 C ATOM 483 CD LYS A 30 8.686 -4.922 -5.333 1.00 0.00 C ATOM 484 CE LYS A 30 7.743 -5.471 -4.238 1.00 0.00 C ATOM 485 NZ LYS A 30 7.213 -4.350 -3.407 1.00 0.00 N ATOM 0 H LYS A 30 11.339 -3.832 -2.638 1.00 0.00 H new ATOM 0 HA LYS A 30 13.058 -5.927 -3.893 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.104 -6.211 -5.380 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.561 -6.258 -3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.848 -3.861 -3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.492 -3.723 -5.460 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.190 -4.108 -5.861 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.881 -5.705 -6.066 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.918 -6.015 -4.697 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.280 -6.179 -3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.433 -4.697 -2.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.972 -3.979 -2.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.864 -3.592 -4.028 1.00 0.00 H new TER 499 LYS A 30 HETATM 500 ZN ZN A 31 -1.468 -4.059 3.380 1.00 0.00 ZN