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 15 SER OG : rot 180:sc= 0.133 USER MOD Set 1.2: A 16 SER OG : rot -16:sc= 0.645 USER MOD Single : A 1 LYS N :NH3+ -127:sc= 0.0813 (180deg=-0.0846) USER MOD Single : A 1 LYS NZ :NH3+ 159:sc= -0.104 (180deg=-0.649) 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 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.771 K(o=-0.77,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -130:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.226 X(o=-0.23,f=-0.23) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc= -0.0423 (180deg=-0.336) USER MOD Single : A 20 THR OG1 : rot 85:sc= 0.948 USER MOD Single : A 23 LYS NZ :NH3+ 139:sc= -0.0847 (180deg=-1.68) USER MOD Single : A 24 THR OG1 : rot 100:sc= 0.148 USER MOD Single : A 25 LYS NZ :NH3+ -172:sc= -0.216 (180deg=-0.297) USER MOD Single : A 27 SER OG : rot 180:sc= -0.681 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.873 7.302 -8.090 1.00 0.00 N ATOM 2 CA LYS A 1 -10.527 6.132 -7.230 1.00 0.00 C ATOM 3 C LYS A 1 -10.154 6.581 -5.808 1.00 0.00 C ATOM 4 O LYS A 1 -10.146 7.759 -5.505 1.00 0.00 O ATOM 5 CB LYS A 1 -9.330 5.350 -7.836 1.00 0.00 C ATOM 6 CG LYS A 1 -9.707 4.809 -9.244 1.00 0.00 C ATOM 7 CD LYS A 1 -9.234 3.341 -9.425 1.00 0.00 C ATOM 8 CE LYS A 1 -10.039 2.398 -8.497 1.00 0.00 C ATOM 9 NZ LYS A 1 -11.493 2.486 -8.812 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.804 7.148 -8.527 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.902 8.164 -7.509 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.155 7.410 -8.834 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.406 5.489 -7.184 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.459 6.001 -7.909 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.056 4.523 -7.181 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.787 4.866 -9.381 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.255 5.437 -10.011 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.362 3.036 -10.464 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.171 3.264 -9.199 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.694 1.372 -8.621 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.868 2.668 -7.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.976 1.633 -8.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.898 3.326 -8.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.621 2.561 -9.841 1.00 0.00 H new ATOM 25 N THR A 2 -9.854 5.607 -4.985 1.00 0.00 N ATOM 26 CA THR A 2 -9.466 5.858 -3.560 1.00 0.00 C ATOM 27 C THR A 2 -8.003 5.426 -3.384 1.00 0.00 C ATOM 28 O THR A 2 -7.392 4.919 -4.305 1.00 0.00 O ATOM 29 CB THR A 2 -10.427 5.038 -2.656 1.00 0.00 C ATOM 30 OG1 THR A 2 -11.715 5.553 -2.966 1.00 0.00 O ATOM 31 CG2 THR A 2 -10.265 5.327 -1.139 1.00 0.00 C ATOM 0 H THR A 2 -9.862 4.622 -5.248 1.00 0.00 H new ATOM 0 HA THR A 2 -9.547 6.910 -3.286 1.00 0.00 H new ATOM 0 HB THR A 2 -10.246 3.977 -2.830 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.391 5.084 -2.434 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.970 4.716 -0.575 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.248 5.086 -0.829 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.463 6.381 -0.946 1.00 0.00 H new ATOM 39 N TYR A 3 -7.493 5.640 -2.200 1.00 0.00 N ATOM 40 CA TYR A 3 -6.081 5.274 -1.888 1.00 0.00 C ATOM 41 C TYR A 3 -6.068 4.013 -1.016 1.00 0.00 C ATOM 42 O TYR A 3 -6.006 4.092 0.193 1.00 0.00 O ATOM 43 CB TYR A 3 -5.406 6.460 -1.144 1.00 0.00 C ATOM 44 CG TYR A 3 -5.571 7.760 -1.952 1.00 0.00 C ATOM 45 CD1 TYR A 3 -6.785 8.425 -1.971 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.516 8.281 -2.673 1.00 0.00 C ATOM 47 CE1 TYR A 3 -6.937 9.585 -2.697 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.673 9.444 -3.399 1.00 0.00 C ATOM 49 CZ TYR A 3 -5.882 10.101 -3.415 1.00 0.00 C ATOM 50 OH TYR A 3 -6.028 11.263 -4.145 1.00 0.00 O ATOM 0 H TYR A 3 -8.004 6.060 -1.424 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.529 5.070 -2.806 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.851 6.579 -0.156 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.347 6.249 -0.994 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.620 8.030 -1.411 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.562 7.775 -2.669 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.890 10.093 -2.703 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.840 9.842 -3.959 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.181 11.480 -4.587 1.00 0.00 H new ATOM 60 N GLN A 4 -6.140 2.877 -1.664 1.00 0.00 N ATOM 61 CA GLN A 4 -6.134 1.568 -0.934 1.00 0.00 C ATOM 62 C GLN A 4 -4.961 0.701 -1.424 1.00 0.00 C ATOM 63 O GLN A 4 -4.490 0.855 -2.535 1.00 0.00 O ATOM 64 CB GLN A 4 -7.486 0.861 -1.198 1.00 0.00 C ATOM 65 CG GLN A 4 -7.525 -0.521 -0.499 1.00 0.00 C ATOM 66 CD GLN A 4 -8.894 -1.177 -0.704 1.00 0.00 C ATOM 67 OE1 GLN A 4 -9.358 -1.359 -1.813 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.573 -1.550 0.344 1.00 0.00 N ATOM 0 H GLN A 4 -6.203 2.798 -2.679 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.008 1.729 0.137 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.304 1.482 -0.834 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.634 0.736 -2.271 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -6.742 -1.163 -0.902 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.325 -0.404 0.566 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.192 -1.401 1.278 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.486 -1.991 0.230 1.00 0.00 H new ATOM 77 N CYS A 5 -4.536 -0.193 -0.565 1.00 0.00 N ATOM 78 CA CYS A 5 -3.404 -1.117 -0.891 1.00 0.00 C ATOM 79 C CYS A 5 -3.770 -2.058 -2.050 1.00 0.00 C ATOM 80 O CYS A 5 -4.922 -2.170 -2.420 1.00 0.00 O ATOM 81 CB CYS A 5 -3.067 -1.937 0.363 1.00 0.00 C ATOM 82 SG CYS A 5 -1.777 -3.191 0.186 1.00 0.00 S ATOM 0 H CYS A 5 -4.933 -0.324 0.365 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.541 -0.528 -1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.766 -1.247 1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.978 -2.430 0.703 1.00 0.00 H new ATOM 87 N GLN A 6 -2.761 -2.704 -2.582 1.00 0.00 N ATOM 88 CA GLN A 6 -2.952 -3.656 -3.724 1.00 0.00 C ATOM 89 C GLN A 6 -2.391 -5.039 -3.346 1.00 0.00 C ATOM 90 O GLN A 6 -2.052 -5.819 -4.214 1.00 0.00 O ATOM 91 CB GLN A 6 -2.201 -3.091 -4.950 1.00 0.00 C ATOM 92 CG GLN A 6 -2.601 -1.613 -5.206 1.00 0.00 C ATOM 93 CD GLN A 6 -1.771 -0.989 -6.343 1.00 0.00 C ATOM 94 OE1 GLN A 6 -1.973 0.154 -6.705 1.00 0.00 O ATOM 95 NE2 GLN A 6 -0.832 -1.677 -6.939 1.00 0.00 N ATOM 0 H GLN A 6 -1.795 -2.611 -2.268 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.011 -3.767 -3.956 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.125 -3.159 -4.787 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -2.428 -3.692 -5.830 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.660 -1.561 -5.457 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -2.461 -1.034 -4.293 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.644 -2.638 -6.653 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -0.288 -1.253 -7.690 1.00 0.00 H new ATOM 104 N TYR A 7 -2.312 -5.301 -2.062 1.00 0.00 N ATOM 105 CA TYR A 7 -1.772 -6.614 -1.580 1.00 0.00 C ATOM 106 C TYR A 7 -2.510 -7.241 -0.390 1.00 0.00 C ATOM 107 O TYR A 7 -2.856 -8.406 -0.447 1.00 0.00 O ATOM 108 CB TYR A 7 -0.303 -6.399 -1.221 1.00 0.00 C ATOM 109 CG TYR A 7 0.478 -6.063 -2.500 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.818 -7.066 -3.386 1.00 0.00 C ATOM 111 CD2 TYR A 7 0.836 -4.760 -2.788 1.00 0.00 C ATOM 112 CE1 TYR A 7 1.506 -6.772 -4.544 1.00 0.00 C ATOM 113 CE2 TYR A 7 1.523 -4.472 -3.947 1.00 0.00 C ATOM 114 CZ TYR A 7 1.864 -5.473 -4.831 1.00 0.00 C ATOM 115 OH TYR A 7 2.555 -5.176 -5.989 1.00 0.00 O ATOM 0 H TYR A 7 -2.600 -4.659 -1.324 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.914 -7.329 -2.391 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.206 -5.590 -0.497 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.106 -7.295 -0.754 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.543 -8.088 -3.170 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.577 -3.966 -2.103 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.766 -7.565 -5.230 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.797 -3.451 -4.165 1.00 0.00 H new ATOM 0 HH TYR A 7 2.724 -4.212 -6.031 1.00 0.00 H new ATOM 125 N CYS A 8 -2.732 -6.465 0.646 1.00 0.00 N ATOM 126 CA CYS A 8 -3.439 -7.008 1.851 1.00 0.00 C ATOM 127 C CYS A 8 -4.871 -6.485 1.987 1.00 0.00 C ATOM 128 O CYS A 8 -5.783 -7.279 1.892 1.00 0.00 O ATOM 129 CB CYS A 8 -2.614 -6.638 3.110 1.00 0.00 C ATOM 130 SG CYS A 8 -2.346 -4.893 3.514 1.00 0.00 S ATOM 0 H CYS A 8 -2.456 -5.485 0.709 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.517 -8.089 1.740 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.100 -7.102 3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.634 -7.105 3.008 1.00 0.00 H new ATOM 135 N GLU A 9 -5.002 -5.191 2.190 1.00 0.00 N ATOM 136 CA GLU A 9 -6.313 -4.461 2.356 1.00 0.00 C ATOM 137 C GLU A 9 -6.182 -3.318 3.391 1.00 0.00 C ATOM 138 O GLU A 9 -6.954 -3.212 4.325 1.00 0.00 O ATOM 139 CB GLU A 9 -7.478 -5.421 2.842 1.00 0.00 C ATOM 140 CG GLU A 9 -7.140 -6.127 4.201 1.00 0.00 C ATOM 141 CD GLU A 9 -8.210 -7.190 4.507 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.336 -6.779 4.744 1.00 0.00 O ATOM 143 OE2 GLU A 9 -7.839 -8.353 4.485 1.00 0.00 O ATOM 0 H GLU A 9 -4.196 -4.569 2.251 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.561 -4.063 1.372 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.397 -4.846 2.953 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.665 -6.177 2.079 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.156 -6.592 4.147 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.102 -5.392 5.005 1.00 0.00 H new ATOM 150 N LEU A 10 -5.199 -2.475 3.190 1.00 0.00 N ATOM 151 CA LEU A 10 -4.986 -1.326 4.130 1.00 0.00 C ATOM 152 C LEU A 10 -5.499 -0.087 3.390 1.00 0.00 C ATOM 153 O LEU A 10 -5.518 -0.064 2.176 1.00 0.00 O ATOM 154 CB LEU A 10 -3.465 -1.222 4.463 1.00 0.00 C ATOM 155 CG LEU A 10 -3.205 -0.007 5.426 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.093 -0.358 6.438 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.718 1.217 4.605 1.00 0.00 C ATOM 0 H LEU A 10 -4.535 -2.531 2.418 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.512 -1.442 5.078 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.123 -2.146 4.930 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.891 -1.097 3.545 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.135 0.220 5.947 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.922 0.491 7.100 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.398 -1.222 7.028 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.173 -0.591 5.902 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.539 2.057 5.276 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.793 0.963 4.087 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.479 1.492 3.875 1.00 0.00 H new ATOM 169 N ARG A 11 -5.892 0.900 4.154 1.00 0.00 N ATOM 170 CA ARG A 11 -6.428 2.173 3.580 1.00 0.00 C ATOM 171 C ARG A 11 -5.588 3.413 3.902 1.00 0.00 C ATOM 172 O ARG A 11 -4.994 3.530 4.956 1.00 0.00 O ATOM 173 CB ARG A 11 -7.873 2.360 4.116 1.00 0.00 C ATOM 174 CG ARG A 11 -7.858 2.195 5.663 1.00 0.00 C ATOM 175 CD ARG A 11 -9.260 2.335 6.267 1.00 0.00 C ATOM 176 NE ARG A 11 -9.136 1.926 7.705 1.00 0.00 N ATOM 177 CZ ARG A 11 -9.400 2.728 8.705 1.00 0.00 C ATOM 178 NH1 ARG A 11 -9.472 4.021 8.535 1.00 0.00 N ATOM 179 NH2 ARG A 11 -9.582 2.185 9.877 1.00 0.00 N ATOM 0 H ARG A 11 -5.863 0.877 5.173 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.400 2.082 2.494 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.252 3.346 3.845 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.541 1.627 3.664 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.448 1.218 5.920 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.198 2.943 6.101 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.620 3.360 6.183 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.976 1.702 5.742 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.831 0.975 7.914 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.321 4.423 7.610 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.679 4.629 9.328 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.516 1.173 9.986 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.790 2.772 10.684 1.00 0.00 H new ATOM 193 N SER A 12 -5.588 4.294 2.938 1.00 0.00 N ATOM 194 CA SER A 12 -4.854 5.592 3.006 1.00 0.00 C ATOM 195 C SER A 12 -5.848 6.677 2.563 1.00 0.00 C ATOM 196 O SER A 12 -6.980 6.379 2.231 1.00 0.00 O ATOM 197 CB SER A 12 -3.645 5.549 2.051 1.00 0.00 C ATOM 198 OG SER A 12 -2.841 4.489 2.546 1.00 0.00 O ATOM 0 H SER A 12 -6.093 4.158 2.062 1.00 0.00 H new ATOM 0 HA SER A 12 -4.481 5.794 4.010 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.957 5.364 1.023 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.102 6.494 2.054 1.00 0.00 H new ATOM 0 HG SER A 12 -1.916 4.797 2.642 1.00 0.00 H new ATOM 204 N ALA A 13 -5.392 7.902 2.571 1.00 0.00 N ATOM 205 CA ALA A 13 -6.254 9.056 2.162 1.00 0.00 C ATOM 206 C ALA A 13 -5.589 9.825 1.021 1.00 0.00 C ATOM 207 O ALA A 13 -6.256 10.291 0.119 1.00 0.00 O ATOM 208 CB ALA A 13 -6.456 9.982 3.369 1.00 0.00 C ATOM 0 H ALA A 13 -4.444 8.158 2.848 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.220 8.687 1.818 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.083 10.825 3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.940 9.430 4.174 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.489 10.350 3.711 1.00 0.00 H new ATOM 214 N ASP A 14 -4.289 9.939 1.110 1.00 0.00 N ATOM 215 CA ASP A 14 -3.499 10.665 0.072 1.00 0.00 C ATOM 216 C ASP A 14 -2.365 9.801 -0.519 1.00 0.00 C ATOM 217 O ASP A 14 -2.001 8.773 0.018 1.00 0.00 O ATOM 218 CB ASP A 14 -2.984 11.943 0.774 1.00 0.00 C ATOM 219 CG ASP A 14 -1.989 12.720 -0.102 1.00 0.00 C ATOM 220 OD1 ASP A 14 -2.461 13.527 -0.887 1.00 0.00 O ATOM 221 OD2 ASP A 14 -0.812 12.452 0.065 1.00 0.00 O ATOM 0 H ASP A 14 -3.732 9.552 1.872 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.109 10.914 -0.796 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.829 12.586 1.021 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.504 11.672 1.714 1.00 0.00 H new ATOM 226 N SER A 15 -1.850 10.279 -1.626 1.00 0.00 N ATOM 227 CA SER A 15 -0.735 9.595 -2.358 1.00 0.00 C ATOM 228 C SER A 15 0.472 10.562 -2.295 1.00 0.00 C ATOM 229 O SER A 15 0.269 11.759 -2.311 1.00 0.00 O ATOM 230 CB SER A 15 -1.175 9.362 -3.813 1.00 0.00 C ATOM 231 OG SER A 15 -0.051 8.782 -4.459 1.00 0.00 O ATOM 0 H SER A 15 -2.167 11.143 -2.067 1.00 0.00 H new ATOM 0 HA SER A 15 -0.475 8.629 -1.925 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.040 8.701 -3.861 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.463 10.298 -4.291 1.00 0.00 H new ATOM 0 HG SER A 15 -0.268 8.606 -5.398 1.00 0.00 H new ATOM 237 N SER A 16 1.700 10.110 -2.236 1.00 0.00 N ATOM 238 CA SER A 16 2.058 8.660 -2.229 1.00 0.00 C ATOM 239 C SER A 16 2.289 8.127 -0.806 1.00 0.00 C ATOM 240 O SER A 16 3.333 7.588 -0.494 1.00 0.00 O ATOM 241 CB SER A 16 3.320 8.512 -3.105 1.00 0.00 C ATOM 242 OG SER A 16 2.891 8.855 -4.417 1.00 0.00 O ATOM 0 H SER A 16 2.512 10.726 -2.190 1.00 0.00 H new ATOM 0 HA SER A 16 1.237 8.064 -2.628 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.118 9.172 -2.764 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.710 7.495 -3.069 1.00 0.00 H new ATOM 0 HG SER A 16 1.912 8.836 -4.456 1.00 0.00 H new ATOM 248 N ASN A 17 1.282 8.286 0.020 1.00 0.00 N ATOM 249 CA ASN A 17 1.362 7.808 1.442 1.00 0.00 C ATOM 250 C ASN A 17 0.648 6.436 1.505 1.00 0.00 C ATOM 251 O ASN A 17 0.348 5.906 2.556 1.00 0.00 O ATOM 252 CB ASN A 17 0.662 8.851 2.337 1.00 0.00 C ATOM 253 CG ASN A 17 0.837 8.493 3.821 1.00 0.00 C ATOM 254 OD1 ASN A 17 1.934 8.437 4.340 1.00 0.00 O ATOM 255 ND2 ASN A 17 -0.221 8.243 4.541 1.00 0.00 N ATOM 0 H ASN A 17 0.399 8.730 -0.231 1.00 0.00 H new ATOM 0 HA ASN A 17 2.389 7.693 1.787 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.077 9.841 2.144 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.399 8.896 2.091 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.122 8.004 5.528 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.148 8.287 4.118 1.00 0.00 H new ATOM 262 N LEU A 18 0.412 5.926 0.325 1.00 0.00 N ATOM 263 CA LEU A 18 -0.258 4.617 0.082 1.00 0.00 C ATOM 264 C LEU A 18 0.913 3.772 -0.419 1.00 0.00 C ATOM 265 O LEU A 18 1.173 2.687 0.069 1.00 0.00 O ATOM 266 CB LEU A 18 -1.339 4.869 -0.984 1.00 0.00 C ATOM 267 CG LEU A 18 -2.256 3.634 -1.295 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.969 3.910 -2.633 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.505 2.295 -1.381 1.00 0.00 C ATOM 0 H LEU A 18 0.677 6.402 -0.537 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.761 4.138 0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.967 5.697 -0.656 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.853 5.184 -1.907 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.954 3.525 -0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.617 3.069 -2.880 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.568 4.816 -2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.227 4.040 -3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.212 1.495 -1.599 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.759 2.346 -2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.010 2.094 -0.431 1.00 0.00 H new ATOM 281 N LYS A 19 1.584 4.318 -1.407 1.00 0.00 N ATOM 282 CA LYS A 19 2.764 3.633 -2.005 1.00 0.00 C ATOM 283 C LYS A 19 3.699 3.315 -0.841 1.00 0.00 C ATOM 284 O LYS A 19 4.194 2.214 -0.765 1.00 0.00 O ATOM 285 CB LYS A 19 3.429 4.577 -3.023 1.00 0.00 C ATOM 286 CG LYS A 19 2.775 4.410 -4.420 1.00 0.00 C ATOM 287 CD LYS A 19 1.258 4.746 -4.410 1.00 0.00 C ATOM 288 CE LYS A 19 0.660 4.447 -5.799 1.00 0.00 C ATOM 289 NZ LYS A 19 1.328 5.264 -6.853 1.00 0.00 N ATOM 0 H LYS A 19 1.357 5.220 -1.826 1.00 0.00 H new ATOM 0 HA LYS A 19 2.497 2.719 -2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.331 5.610 -2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.496 4.362 -3.085 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.283 5.057 -5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.915 3.385 -4.763 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.748 4.157 -3.648 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.108 5.795 -4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.774 3.387 -6.028 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.409 4.659 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.766 5.230 -7.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.407 6.250 -6.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.278 4.883 -7.037 1.00 0.00 H new ATOM 303 N THR A 20 3.911 4.286 0.017 1.00 0.00 N ATOM 304 CA THR A 20 4.793 4.112 1.218 1.00 0.00 C ATOM 305 C THR A 20 4.518 2.755 1.902 1.00 0.00 C ATOM 306 O THR A 20 5.436 1.999 2.164 1.00 0.00 O ATOM 307 CB THR A 20 4.522 5.265 2.204 1.00 0.00 C ATOM 308 OG1 THR A 20 4.844 6.435 1.463 1.00 0.00 O ATOM 309 CG2 THR A 20 5.521 5.248 3.382 1.00 0.00 C ATOM 0 H THR A 20 3.499 5.215 -0.067 1.00 0.00 H new ATOM 0 HA THR A 20 5.837 4.128 0.905 1.00 0.00 H new ATOM 0 HB THR A 20 3.505 5.203 2.590 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.069 6.707 0.928 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.301 6.074 4.058 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.432 4.305 3.921 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.536 5.353 3.000 1.00 0.00 H new ATOM 317 N HIS A 21 3.250 2.508 2.161 1.00 0.00 N ATOM 318 CA HIS A 21 2.833 1.228 2.822 1.00 0.00 C ATOM 319 C HIS A 21 3.293 0.044 1.954 1.00 0.00 C ATOM 320 O HIS A 21 4.097 -0.762 2.382 1.00 0.00 O ATOM 321 CB HIS A 21 1.284 1.236 2.978 1.00 0.00 C ATOM 322 CG HIS A 21 0.774 -0.180 3.273 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.780 -0.779 4.417 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.226 -1.103 2.403 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.284 -1.971 4.291 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.070 -2.207 3.054 1.00 0.00 N ATOM 0 H HIS A 21 2.484 3.144 1.940 1.00 0.00 H new ATOM 0 HA HIS A 21 3.288 1.131 3.808 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.996 1.910 3.785 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.821 1.614 2.067 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.123 -0.376 5.289 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.065 -0.942 1.347 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.177 -2.677 5.102 1.00 0.00 H new ATOM 334 N ILE A 22 2.743 0.000 0.765 1.00 0.00 N ATOM 335 CA ILE A 22 3.065 -1.076 -0.226 1.00 0.00 C ATOM 336 C ILE A 22 4.569 -1.385 -0.238 1.00 0.00 C ATOM 337 O ILE A 22 5.005 -2.480 0.056 1.00 0.00 O ATOM 338 CB ILE A 22 2.560 -0.594 -1.622 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.997 -0.547 -1.596 1.00 0.00 C ATOM 340 CG2 ILE A 22 3.060 -1.564 -2.719 1.00 0.00 C ATOM 341 CD1 ILE A 22 0.423 0.057 -2.895 1.00 0.00 C ATOM 0 H ILE A 22 2.065 0.685 0.431 1.00 0.00 H new ATOM 0 HA ILE A 22 2.568 -2.007 0.045 1.00 0.00 H new ATOM 0 HB ILE A 22 2.947 0.400 -1.844 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.605 -1.555 -1.459 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.665 0.043 -0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.706 -1.225 -3.693 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.150 -1.586 -2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.677 -2.565 -2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.665 0.073 -2.839 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.795 1.074 -3.019 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.734 -0.549 -3.746 1.00 0.00 H new ATOM 353 N LYS A 23 5.308 -0.374 -0.591 1.00 0.00 N ATOM 354 CA LYS A 23 6.789 -0.428 -0.673 1.00 0.00 C ATOM 355 C LYS A 23 7.417 -1.274 0.440 1.00 0.00 C ATOM 356 O LYS A 23 8.017 -2.298 0.187 1.00 0.00 O ATOM 357 CB LYS A 23 7.281 1.050 -0.639 1.00 0.00 C ATOM 358 CG LYS A 23 8.794 1.203 -0.333 1.00 0.00 C ATOM 359 CD LYS A 23 9.668 0.419 -1.337 1.00 0.00 C ATOM 360 CE LYS A 23 11.155 0.711 -1.048 1.00 0.00 C ATOM 361 NZ LYS A 23 11.512 0.296 0.339 1.00 0.00 N ATOM 0 H LYS A 23 4.920 0.536 -0.839 1.00 0.00 H new ATOM 0 HA LYS A 23 7.101 -0.924 -1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.066 1.516 -1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.711 1.595 0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.065 2.258 -0.363 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.997 0.850 0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.471 -0.650 -1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.420 0.709 -2.358 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.781 0.180 -1.765 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.354 1.775 -1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.447 -0.159 0.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.536 1.133 0.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.802 -0.376 0.694 1.00 0.00 H new ATOM 375 N THR A 24 7.218 -0.795 1.635 1.00 0.00 N ATOM 376 CA THR A 24 7.752 -1.442 2.870 1.00 0.00 C ATOM 377 C THR A 24 7.252 -2.808 3.314 1.00 0.00 C ATOM 378 O THR A 24 8.045 -3.658 3.667 1.00 0.00 O ATOM 379 CB THR A 24 7.538 -0.439 4.017 1.00 0.00 C ATOM 380 OG1 THR A 24 8.009 0.792 3.485 1.00 0.00 O ATOM 381 CG2 THR A 24 8.464 -0.731 5.216 1.00 0.00 C ATOM 0 H THR A 24 6.684 0.055 1.815 1.00 0.00 H new ATOM 0 HA THR A 24 8.784 -1.676 2.607 1.00 0.00 H new ATOM 0 HB THR A 24 6.500 -0.463 4.349 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.248 1.330 3.182 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.281 -0.000 6.004 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.262 -1.732 5.596 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.504 -0.667 4.896 1.00 0.00 H new ATOM 389 N LYS A 25 5.966 -2.983 3.280 1.00 0.00 N ATOM 390 CA LYS A 25 5.365 -4.286 3.713 1.00 0.00 C ATOM 391 C LYS A 25 5.085 -5.312 2.615 1.00 0.00 C ATOM 392 O LYS A 25 4.729 -6.432 2.932 1.00 0.00 O ATOM 393 CB LYS A 25 4.062 -3.951 4.455 1.00 0.00 C ATOM 394 CG LYS A 25 4.385 -3.053 5.681 1.00 0.00 C ATOM 395 CD LYS A 25 3.361 -1.904 5.744 1.00 0.00 C ATOM 396 CE LYS A 25 3.721 -0.949 6.889 1.00 0.00 C ATOM 397 NZ LYS A 25 2.803 0.225 6.878 1.00 0.00 N ATOM 0 H LYS A 25 5.294 -2.281 2.970 1.00 0.00 H new ATOM 0 HA LYS A 25 6.112 -4.779 4.335 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.371 -3.438 3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.570 -4.867 4.781 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.348 -3.641 6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.396 -2.653 5.599 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.349 -1.363 4.798 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.359 -2.306 5.895 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.649 -1.469 7.844 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.753 -0.615 6.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.134 0.931 7.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.791 0.647 5.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.843 -0.083 7.132 1.00 0.00 H new ATOM 411 N HIS A 26 5.244 -4.933 1.374 1.00 0.00 N ATOM 412 CA HIS A 26 4.980 -5.902 0.261 1.00 0.00 C ATOM 413 C HIS A 26 6.141 -6.046 -0.722 1.00 0.00 C ATOM 414 O HIS A 26 6.382 -7.137 -1.201 1.00 0.00 O ATOM 415 CB HIS A 26 3.710 -5.454 -0.486 1.00 0.00 C ATOM 416 CG HIS A 26 2.519 -5.497 0.484 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.199 -6.501 1.236 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.558 -4.547 0.768 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.141 -6.220 1.929 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.713 -5.012 1.663 1.00 0.00 N ATOM 0 H HIS A 26 5.543 -4.003 1.081 1.00 0.00 H new ATOM 0 HA HIS A 26 4.850 -6.886 0.711 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.840 -4.445 -0.879 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.525 -6.107 -1.339 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.706 -7.385 1.277 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.507 -3.565 0.321 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.674 -6.893 2.633 1.00 0.00 H new ATOM 428 N SER A 27 6.820 -4.963 -1.006 1.00 0.00 N ATOM 429 CA SER A 27 7.975 -5.033 -1.962 1.00 0.00 C ATOM 430 C SER A 27 9.327 -4.544 -1.390 1.00 0.00 C ATOM 431 O SER A 27 10.054 -3.831 -2.056 1.00 0.00 O ATOM 432 CB SER A 27 7.576 -4.214 -3.212 1.00 0.00 C ATOM 433 OG SER A 27 7.317 -2.911 -2.713 1.00 0.00 O ATOM 0 H SER A 27 6.629 -4.038 -0.622 1.00 0.00 H new ATOM 0 HA SER A 27 8.156 -6.082 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.376 -4.204 -3.952 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.696 -4.635 -3.699 1.00 0.00 H new ATOM 0 HG SER A 27 7.056 -2.323 -3.453 1.00 0.00 H new ATOM 439 N LYS A 28 9.633 -4.935 -0.176 1.00 0.00 N ATOM 440 CA LYS A 28 10.934 -4.513 0.450 1.00 0.00 C ATOM 441 C LYS A 28 11.503 -5.686 1.250 1.00 0.00 C ATOM 442 O LYS A 28 12.608 -6.139 1.017 1.00 0.00 O ATOM 443 CB LYS A 28 10.689 -3.285 1.380 1.00 0.00 C ATOM 444 CG LYS A 28 12.004 -2.540 1.753 1.00 0.00 C ATOM 445 CD LYS A 28 12.931 -3.344 2.689 1.00 0.00 C ATOM 446 CE LYS A 28 14.145 -2.466 3.046 1.00 0.00 C ATOM 447 NZ LYS A 28 15.080 -3.221 3.927 1.00 0.00 N ATOM 0 H LYS A 28 9.043 -5.526 0.410 1.00 0.00 H new ATOM 0 HA LYS A 28 11.648 -4.227 -0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.011 -2.590 0.885 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.194 -3.619 2.292 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.546 -2.300 0.839 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.751 -1.594 2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.396 -3.636 3.593 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.258 -4.262 2.201 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.660 -2.156 2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.812 -1.558 3.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.896 -2.621 4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.588 -3.495 4.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.410 -4.075 3.433 1.00 0.00 H new ATOM 461 N GLU A 29 10.691 -6.132 2.168 1.00 0.00 N ATOM 462 CA GLU A 29 11.050 -7.271 3.072 1.00 0.00 C ATOM 463 C GLU A 29 10.237 -8.539 2.774 1.00 0.00 C ATOM 464 O GLU A 29 10.799 -9.616 2.778 1.00 0.00 O ATOM 465 CB GLU A 29 10.824 -6.796 4.526 1.00 0.00 C ATOM 466 CG GLU A 29 9.329 -6.406 4.758 1.00 0.00 C ATOM 467 CD GLU A 29 9.085 -5.655 6.088 1.00 0.00 C ATOM 468 OE1 GLU A 29 9.998 -5.563 6.895 1.00 0.00 O ATOM 469 OE2 GLU A 29 7.959 -5.203 6.222 1.00 0.00 O ATOM 0 H GLU A 29 9.763 -5.744 2.337 1.00 0.00 H new ATOM 0 HA GLU A 29 12.092 -7.546 2.910 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.110 -7.587 5.220 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.465 -5.940 4.737 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.992 -5.781 3.931 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.720 -7.310 4.744 1.00 0.00 H new ATOM 476 N LYS A 30 8.961 -8.353 2.528 1.00 0.00 N ATOM 477 CA LYS A 30 7.981 -9.452 2.214 1.00 0.00 C ATOM 478 C LYS A 30 8.482 -10.896 2.433 1.00 0.00 C ATOM 479 O LYS A 30 9.163 -11.492 1.621 1.00 0.00 O ATOM 480 CB LYS A 30 7.554 -9.234 0.748 1.00 0.00 C ATOM 481 CG LYS A 30 6.498 -10.263 0.268 1.00 0.00 C ATOM 482 CD LYS A 30 5.164 -10.075 1.018 1.00 0.00 C ATOM 483 CE LYS A 30 4.148 -11.092 0.477 1.00 0.00 C ATOM 484 NZ LYS A 30 2.832 -10.902 1.148 1.00 0.00 N ATOM 0 H LYS A 30 8.533 -7.427 2.532 1.00 0.00 H new ATOM 0 HA LYS A 30 7.156 -9.377 2.923 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.149 -8.228 0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.433 -9.296 0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.336 -10.150 -0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.871 -11.274 0.429 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.309 -10.219 2.089 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.793 -9.060 0.880 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.037 -10.970 -0.600 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.510 -12.106 0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.150 -11.594 0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.942 -11.040 2.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.484 -9.939 0.964 1.00 0.00 H new TER 498 LYS A 30 HETATM 499 ZN ZN A 31 -0.812 -3.832 2.168 1.00 0.00 ZN