USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 274 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 13 HIS :FLIP no HE2:sc= -1.28 F(o=-6.3!,f=-2.8) USER MOD Set 1.2: A 29 MET CE :methyl -164:sc= -1.53 (180deg=-1.53) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 42:sc= 0.819 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.5 USER MOD Single : A 18 LYS NZ :NH3+ -132:sc= -0.122 (180deg=-0.622) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.244 X(o=-0.24,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.547 -23.498 2.232 1.00 0.00 N ATOM 2 CA GLY A 1 -2.513 -24.558 2.007 1.00 0.00 C ATOM 3 C GLY A 1 -3.931 -24.036 1.893 1.00 0.00 C ATOM 4 O GLY A 1 -4.570 -24.179 0.851 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.593 -23.907 2.303 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.578 -22.826 1.439 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.777 -23.001 3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.253 -25.095 1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.458 -25.275 2.826 1.00 0.00 H new ATOM 8 N SER A 2 -4.426 -23.430 2.967 1.00 0.00 N ATOM 9 CA SER A 2 -5.780 -22.890 2.985 1.00 0.00 C ATOM 10 C SER A 2 -6.049 -22.058 1.735 1.00 0.00 C ATOM 11 O SER A 2 -5.129 -21.504 1.134 1.00 0.00 O ATOM 12 CB SER A 2 -5.994 -22.035 4.236 1.00 0.00 C ATOM 13 OG SER A 2 -7.356 -21.667 4.374 1.00 0.00 O ATOM 0 H SER A 2 -3.909 -23.301 3.837 1.00 0.00 H new ATOM 0 HA SER A 2 -6.479 -23.727 3.001 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.672 -22.588 5.118 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.376 -21.139 4.178 1.00 0.00 H new ATOM 0 HG SER A 2 -7.468 -21.123 5.181 1.00 0.00 H new ATOM 19 N SER A 3 -7.318 -21.975 1.349 1.00 0.00 N ATOM 20 CA SER A 3 -7.710 -21.215 0.168 1.00 0.00 C ATOM 21 C SER A 3 -9.130 -20.677 0.315 1.00 0.00 C ATOM 22 O SER A 3 -10.071 -21.433 0.551 1.00 0.00 O ATOM 23 CB SER A 3 -7.611 -22.089 -1.084 1.00 0.00 C ATOM 24 OG SER A 3 -7.928 -21.348 -2.249 1.00 0.00 O ATOM 0 H SER A 3 -8.092 -22.425 1.837 1.00 0.00 H new ATOM 0 HA SER A 3 -7.028 -20.370 0.067 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.603 -22.494 -1.170 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.289 -22.938 -0.993 1.00 0.00 H new ATOM 0 HG SER A 3 -7.856 -21.928 -3.035 1.00 0.00 H new ATOM 30 N GLY A 4 -9.276 -19.363 0.174 1.00 0.00 N ATOM 31 CA GLY A 4 -10.584 -18.744 0.294 1.00 0.00 C ATOM 32 C GLY A 4 -11.031 -18.079 -0.993 1.00 0.00 C ATOM 33 O GLY A 4 -10.655 -18.507 -2.084 1.00 0.00 O ATOM 0 H GLY A 4 -8.512 -18.716 -0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.315 -19.500 0.582 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.560 -18.003 1.093 1.00 0.00 H new ATOM 37 N SER A 5 -11.837 -17.030 -0.865 1.00 0.00 N ATOM 38 CA SER A 5 -12.341 -16.307 -2.028 1.00 0.00 C ATOM 39 C SER A 5 -11.934 -14.838 -1.972 1.00 0.00 C ATOM 40 O SER A 5 -11.331 -14.314 -2.909 1.00 0.00 O ATOM 41 CB SER A 5 -13.864 -16.424 -2.106 1.00 0.00 C ATOM 42 OG SER A 5 -14.353 -15.900 -3.329 1.00 0.00 O ATOM 0 H SER A 5 -12.155 -16.662 0.031 1.00 0.00 H new ATOM 0 HA SER A 5 -11.903 -16.753 -2.921 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.157 -17.470 -2.012 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.316 -15.889 -1.271 1.00 0.00 H new ATOM 0 HG SER A 5 -15.329 -15.988 -3.356 1.00 0.00 H new ATOM 48 N SER A 6 -12.268 -14.179 -0.867 1.00 0.00 N ATOM 49 CA SER A 6 -11.942 -12.769 -0.690 1.00 0.00 C ATOM 50 C SER A 6 -10.729 -12.603 0.221 1.00 0.00 C ATOM 51 O SER A 6 -10.858 -12.568 1.444 1.00 0.00 O ATOM 52 CB SER A 6 -13.139 -12.016 -0.107 1.00 0.00 C ATOM 53 OG SER A 6 -13.527 -12.564 1.141 1.00 0.00 O ATOM 0 H SER A 6 -12.764 -14.599 -0.081 1.00 0.00 H new ATOM 0 HA SER A 6 -11.701 -12.351 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.885 -10.963 0.018 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.976 -12.062 -0.804 1.00 0.00 H new ATOM 0 HG SER A 6 -12.728 -12.771 1.670 1.00 0.00 H new ATOM 59 N GLY A 7 -9.550 -12.501 -0.385 1.00 0.00 N ATOM 60 CA GLY A 7 -8.331 -12.339 0.385 1.00 0.00 C ATOM 61 C GLY A 7 -7.542 -11.113 -0.028 1.00 0.00 C ATOM 62 O GLY A 7 -8.026 -9.986 0.085 1.00 0.00 O ATOM 0 H GLY A 7 -9.418 -12.528 -1.396 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.581 -12.267 1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.708 -13.225 0.264 1.00 0.00 H new ATOM 66 N LEU A 8 -6.322 -11.331 -0.508 1.00 0.00 N ATOM 67 CA LEU A 8 -5.463 -10.234 -0.939 1.00 0.00 C ATOM 68 C LEU A 8 -5.668 -9.931 -2.420 1.00 0.00 C ATOM 69 O LEU A 8 -5.421 -10.779 -3.278 1.00 0.00 O ATOM 70 CB LEU A 8 -3.995 -10.576 -0.675 1.00 0.00 C ATOM 71 CG LEU A 8 -3.637 -10.930 0.769 1.00 0.00 C ATOM 72 CD1 LEU A 8 -2.281 -11.614 0.831 1.00 0.00 C ATOM 73 CD2 LEU A 8 -3.648 -9.683 1.641 1.00 0.00 C ATOM 0 H LEU A 8 -5.906 -12.257 -0.608 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.732 -9.347 -0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.718 -11.415 -1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.384 -9.727 -0.982 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.387 -11.623 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.044 -11.858 1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.308 -12.529 0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.518 -10.946 0.432 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.391 -9.953 2.665 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.919 -8.967 1.261 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.641 -9.235 1.622 1.00 0.00 H new ATOM 85 N LEU A 9 -6.117 -8.716 -2.713 1.00 0.00 N ATOM 86 CA LEU A 9 -6.354 -8.299 -4.091 1.00 0.00 C ATOM 87 C LEU A 9 -5.251 -7.361 -4.572 1.00 0.00 C ATOM 88 O LEU A 9 -4.778 -7.472 -5.703 1.00 0.00 O ATOM 89 CB LEU A 9 -7.714 -7.609 -4.210 1.00 0.00 C ATOM 90 CG LEU A 9 -8.928 -8.533 -4.309 1.00 0.00 C ATOM 91 CD1 LEU A 9 -10.180 -7.823 -3.818 1.00 0.00 C ATOM 92 CD2 LEU A 9 -9.114 -9.017 -5.740 1.00 0.00 C ATOM 0 H LEU A 9 -6.324 -8.002 -2.015 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.350 -9.189 -4.720 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.846 -6.959 -3.345 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.698 -6.967 -5.091 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.754 -9.401 -3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.034 -8.496 -3.896 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.046 -7.526 -2.778 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.359 -6.938 -4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.983 -9.674 -5.792 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.267 -8.161 -6.397 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.226 -9.564 -6.057 1.00 0.00 H new ATOM 104 N TYR A 10 -4.846 -6.439 -3.706 1.00 0.00 N ATOM 105 CA TYR A 10 -3.799 -5.482 -4.043 1.00 0.00 C ATOM 106 C TYR A 10 -2.421 -6.033 -3.687 1.00 0.00 C ATOM 107 O TYR A 10 -2.270 -6.782 -2.722 1.00 0.00 O ATOM 108 CB TYR A 10 -4.035 -4.159 -3.312 1.00 0.00 C ATOM 109 CG TYR A 10 -5.370 -3.522 -3.628 1.00 0.00 C ATOM 110 CD1 TYR A 10 -5.509 -2.647 -4.698 1.00 0.00 C ATOM 111 CD2 TYR A 10 -6.492 -3.798 -2.857 1.00 0.00 C ATOM 112 CE1 TYR A 10 -6.726 -2.063 -4.989 1.00 0.00 C ATOM 113 CE2 TYR A 10 -7.714 -3.220 -3.142 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.826 -2.352 -4.209 1.00 0.00 C ATOM 115 OH TYR A 10 -9.041 -1.774 -4.496 1.00 0.00 O ATOM 0 H TYR A 10 -5.227 -6.334 -2.766 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.834 -5.308 -5.118 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.969 -4.330 -2.238 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.239 -3.462 -3.573 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.651 -2.420 -5.313 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.408 -4.476 -2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.816 -1.383 -5.823 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.577 -3.446 -2.533 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.711 -2.084 -3.851 1.00 0.00 H new ATOM 125 N ASP A 11 -1.420 -5.656 -4.474 1.00 0.00 N ATOM 126 CA ASP A 11 -0.053 -6.111 -4.244 1.00 0.00 C ATOM 127 C ASP A 11 0.938 -4.965 -4.424 1.00 0.00 C ATOM 128 O ASP A 11 0.762 -4.109 -5.291 1.00 0.00 O ATOM 129 CB ASP A 11 0.293 -7.257 -5.195 1.00 0.00 C ATOM 130 CG ASP A 11 0.701 -6.764 -6.570 1.00 0.00 C ATOM 131 OD1 ASP A 11 1.731 -6.065 -6.669 1.00 0.00 O ATOM 132 OD2 ASP A 11 -0.010 -7.079 -7.547 1.00 0.00 O ATOM 0 H ASP A 11 -1.529 -5.037 -5.277 1.00 0.00 H new ATOM 0 HA ASP A 11 0.017 -6.470 -3.217 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.104 -7.847 -4.768 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.568 -7.919 -5.290 1.00 0.00 H new ATOM 137 N CYS A 12 1.979 -4.955 -3.599 1.00 0.00 N ATOM 138 CA CYS A 12 2.998 -3.915 -3.666 1.00 0.00 C ATOM 139 C CYS A 12 4.061 -4.260 -4.705 1.00 0.00 C ATOM 140 O CYS A 12 4.456 -5.418 -4.844 1.00 0.00 O ATOM 141 CB CYS A 12 3.652 -3.723 -2.296 1.00 0.00 C ATOM 142 SG CYS A 12 5.061 -2.569 -2.299 1.00 0.00 S ATOM 0 H CYS A 12 2.139 -5.656 -2.876 1.00 0.00 H new ATOM 0 HA CYS A 12 2.513 -2.985 -3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.901 -3.360 -1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.990 -4.692 -1.928 1.00 0.00 H new ATOM 147 N HIS A 13 4.521 -3.247 -5.432 1.00 0.00 N ATOM 148 CA HIS A 13 5.539 -3.443 -6.459 1.00 0.00 C ATOM 149 C HIS A 13 6.907 -2.985 -5.961 1.00 0.00 C ATOM 150 O HIS A 13 7.721 -2.478 -6.734 1.00 0.00 O ATOM 151 CB HIS A 13 5.165 -2.681 -7.730 1.00 0.00 C ATOM 152 CG HIS A 13 5.092 -1.197 -7.540 1.00 0.00 C ATOM 153 ND1 HIS A 13 6.071 -0.272 -7.413 1.00 0.00 N flip ATOM 154 CD2 HIS A 13 3.901 -0.507 -7.458 1.00 0.00 C flip ATOM 155 CE1 HIS A 13 5.461 0.949 -7.260 1.00 0.00 C flip ATOM 156 NE2 HIS A 13 4.151 0.780 -7.292 1.00 0.00 N flip ATOM 0 H HIS A 13 4.206 -2.282 -5.329 1.00 0.00 H new ATOM 0 HA HIS A 13 5.591 -4.508 -6.686 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.897 -2.904 -8.506 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.201 -3.041 -8.089 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.075 -0.449 -7.428 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.918 -0.949 -7.520 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.969 1.894 -7.134 1.00 0.00 H new ATOM 164 N ILE A 14 7.152 -3.166 -4.668 1.00 0.00 N ATOM 165 CA ILE A 14 8.421 -2.771 -4.069 1.00 0.00 C ATOM 166 C ILE A 14 9.003 -3.898 -3.222 1.00 0.00 C ATOM 167 O ILE A 14 10.090 -4.403 -3.504 1.00 0.00 O ATOM 168 CB ILE A 14 8.263 -1.515 -3.192 1.00 0.00 C ATOM 169 CG1 ILE A 14 7.604 -0.388 -3.990 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.615 -1.071 -2.655 1.00 0.00 C ATOM 171 CD1 ILE A 14 8.483 0.167 -5.089 1.00 0.00 C ATOM 0 H ILE A 14 6.489 -3.583 -4.015 1.00 0.00 H new ATOM 0 HA ILE A 14 9.102 -2.547 -4.890 1.00 0.00 H new ATOM 0 HB ILE A 14 7.620 -1.759 -2.346 1.00 0.00 H new ATOM 0 HG12 ILE A 14 6.677 -0.758 -4.429 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.334 0.419 -3.309 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.487 -0.182 -2.037 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.049 -1.871 -2.055 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.280 -0.841 -3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.952 0.962 -5.613 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.399 0.567 -4.655 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.732 -0.628 -5.792 1.00 0.00 H new ATOM 183 N CYS A 15 8.271 -4.291 -2.185 1.00 0.00 N ATOM 184 CA CYS A 15 8.713 -5.359 -1.297 1.00 0.00 C ATOM 185 C CYS A 15 7.942 -6.648 -1.571 1.00 0.00 C ATOM 186 O CYS A 15 8.065 -7.624 -0.833 1.00 0.00 O ATOM 187 CB CYS A 15 8.531 -4.945 0.164 1.00 0.00 C ATOM 188 SG CYS A 15 6.855 -4.356 0.567 1.00 0.00 S ATOM 0 H CYS A 15 7.368 -3.885 -1.939 1.00 0.00 H new ATOM 0 HA CYS A 15 9.771 -5.541 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.769 -5.795 0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.247 -4.158 0.399 1.00 0.00 H new ATOM 193 N GLU A 16 7.148 -6.640 -2.638 1.00 0.00 N ATOM 194 CA GLU A 16 6.358 -7.808 -3.009 1.00 0.00 C ATOM 195 C GLU A 16 5.304 -8.111 -1.947 1.00 0.00 C ATOM 196 O GLU A 16 4.968 -9.270 -1.705 1.00 0.00 O ATOM 197 CB GLU A 16 7.265 -9.025 -3.205 1.00 0.00 C ATOM 198 CG GLU A 16 7.748 -9.200 -4.635 1.00 0.00 C ATOM 199 CD GLU A 16 8.361 -10.564 -4.881 1.00 0.00 C ATOM 200 OE1 GLU A 16 9.571 -10.726 -4.618 1.00 0.00 O ATOM 201 OE2 GLU A 16 7.632 -11.470 -5.336 1.00 0.00 O ATOM 0 H GLU A 16 7.035 -5.839 -3.259 1.00 0.00 H new ATOM 0 HA GLU A 16 5.851 -7.588 -3.948 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.129 -8.933 -2.547 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.726 -9.922 -2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.911 -9.054 -5.318 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.484 -8.429 -4.863 1.00 0.00 H new ATOM 208 N ARG A 17 4.788 -7.061 -1.318 1.00 0.00 N ATOM 209 CA ARG A 17 3.774 -7.214 -0.281 1.00 0.00 C ATOM 210 C ARG A 17 2.388 -7.380 -0.897 1.00 0.00 C ATOM 211 O ARG A 17 2.215 -7.251 -2.109 1.00 0.00 O ATOM 212 CB ARG A 17 3.786 -6.005 0.656 1.00 0.00 C ATOM 213 CG ARG A 17 4.701 -6.176 1.858 1.00 0.00 C ATOM 214 CD ARG A 17 3.991 -6.879 3.004 1.00 0.00 C ATOM 215 NE ARG A 17 4.079 -8.332 2.893 1.00 0.00 N ATOM 216 CZ ARG A 17 3.567 -9.170 3.788 1.00 0.00 C ATOM 217 NH1 ARG A 17 2.934 -8.700 4.855 1.00 0.00 N ATOM 218 NH2 ARG A 17 3.688 -10.480 3.618 1.00 0.00 N ATOM 0 H ARG A 17 5.055 -6.095 -1.508 1.00 0.00 H new ATOM 0 HA ARG A 17 4.008 -8.111 0.292 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.098 -5.124 0.095 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.771 -5.817 1.006 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.581 -6.749 1.568 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.052 -5.199 2.191 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.428 -6.561 3.951 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.943 -6.579 3.019 1.00 0.00 H new ATOM 0 HE ARG A 17 4.560 -8.725 2.084 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.840 -7.693 4.990 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.542 -9.345 5.541 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.175 -10.845 2.799 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.294 -11.122 4.306 1.00 0.00 H new ATOM 232 N LYS A 18 1.402 -7.668 -0.053 1.00 0.00 N ATOM 233 CA LYS A 18 0.031 -7.851 -0.512 1.00 0.00 C ATOM 234 C LYS A 18 -0.964 -7.384 0.545 1.00 0.00 C ATOM 235 O LYS A 18 -0.769 -7.612 1.739 1.00 0.00 O ATOM 236 CB LYS A 18 -0.223 -9.322 -0.852 1.00 0.00 C ATOM 237 CG LYS A 18 0.150 -9.690 -2.278 1.00 0.00 C ATOM 238 CD LYS A 18 -1.033 -9.540 -3.220 1.00 0.00 C ATOM 239 CE LYS A 18 -0.843 -10.358 -4.488 1.00 0.00 C ATOM 240 NZ LYS A 18 -1.933 -10.115 -5.473 1.00 0.00 N ATOM 0 H LYS A 18 1.528 -7.780 0.953 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.109 -7.247 -1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.344 -9.948 -0.164 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.278 -9.546 -0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.969 -9.055 -2.616 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.511 -10.718 -2.307 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.945 -9.858 -2.714 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.162 -8.489 -3.480 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.117 -10.109 -4.940 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.811 -11.418 -4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.292 -11.025 -5.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.706 -9.592 -5.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.563 -9.558 -6.269 1.00 0.00 H new ATOM 254 N PHE A 19 -2.032 -6.730 0.099 1.00 0.00 N ATOM 255 CA PHE A 19 -3.057 -6.231 1.008 1.00 0.00 C ATOM 256 C PHE A 19 -4.450 -6.622 0.522 1.00 0.00 C ATOM 257 O PHE A 19 -4.600 -7.287 -0.503 1.00 0.00 O ATOM 258 CB PHE A 19 -2.958 -4.710 1.137 1.00 0.00 C ATOM 259 CG PHE A 19 -1.627 -4.238 1.649 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.552 -4.089 0.788 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.452 -3.942 2.991 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.673 -3.655 1.257 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.229 -3.508 3.466 1.00 0.00 C ATOM 264 CZ PHE A 19 0.835 -3.363 2.597 1.00 0.00 C ATOM 0 H PHE A 19 -2.210 -6.534 -0.886 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.892 -6.683 1.986 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.145 -4.258 0.163 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.742 -4.358 1.808 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.673 -4.315 -0.261 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.281 -4.052 3.674 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.504 -3.544 0.576 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.105 -3.283 4.515 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.791 -3.022 2.965 1.00 0.00 H new ATOM 274 N LYS A 20 -5.468 -6.204 1.267 1.00 0.00 N ATOM 275 CA LYS A 20 -6.850 -6.508 0.914 1.00 0.00 C ATOM 276 C LYS A 20 -7.540 -5.287 0.313 1.00 0.00 C ATOM 277 O LYS A 20 -8.287 -5.400 -0.657 1.00 0.00 O ATOM 278 CB LYS A 20 -7.620 -6.986 2.148 1.00 0.00 C ATOM 279 CG LYS A 20 -7.090 -8.285 2.730 1.00 0.00 C ATOM 280 CD LYS A 20 -8.193 -9.086 3.400 1.00 0.00 C ATOM 281 CE LYS A 20 -7.630 -10.063 4.421 1.00 0.00 C ATOM 282 NZ LYS A 20 -8.706 -10.835 5.102 1.00 0.00 N ATOM 0 H LYS A 20 -5.362 -5.654 2.119 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.841 -7.302 0.168 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.580 -6.211 2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.669 -7.118 1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.636 -8.881 1.938 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.306 -8.067 3.455 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.891 -8.407 3.890 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.758 -9.632 2.645 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.946 -10.752 3.925 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.049 -9.517 5.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.282 -11.489 5.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.344 -10.179 5.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.245 -11.376 4.396 1.00 0.00 H new ATOM 296 N ASN A 21 -7.281 -4.121 0.896 1.00 0.00 N ATOM 297 CA ASN A 21 -7.877 -2.879 0.416 1.00 0.00 C ATOM 298 C ASN A 21 -6.839 -2.019 -0.300 1.00 0.00 C ATOM 299 O ASN A 21 -5.643 -2.122 -0.032 1.00 0.00 O ATOM 300 CB ASN A 21 -8.486 -2.098 1.583 1.00 0.00 C ATOM 301 CG ASN A 21 -9.041 -3.008 2.661 1.00 0.00 C ATOM 302 OD1 ASN A 21 -10.208 -3.398 2.619 1.00 0.00 O ATOM 303 ND2 ASN A 21 -8.205 -3.351 3.634 1.00 0.00 N ATOM 0 H ASN A 21 -6.663 -4.010 1.700 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.665 -3.133 -0.294 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.727 -1.447 2.016 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.282 -1.454 1.209 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.522 -3.962 4.387 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.246 -3.004 3.628 1.00 0.00 H new ATOM 310 N GLU A 22 -7.308 -1.171 -1.210 1.00 0.00 N ATOM 311 CA GLU A 22 -6.420 -0.294 -1.964 1.00 0.00 C ATOM 312 C GLU A 22 -5.658 0.642 -1.031 1.00 0.00 C ATOM 313 O GLU A 22 -4.487 0.948 -1.260 1.00 0.00 O ATOM 314 CB GLU A 22 -7.218 0.523 -2.983 1.00 0.00 C ATOM 315 CG GLU A 22 -6.374 1.065 -4.124 1.00 0.00 C ATOM 316 CD GLU A 22 -7.162 1.965 -5.056 1.00 0.00 C ATOM 317 OE1 GLU A 22 -8.193 1.507 -5.593 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.749 3.128 -5.248 1.00 0.00 O ATOM 0 H GLU A 22 -8.296 -1.073 -1.443 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.699 -0.918 -2.493 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.012 -0.100 -3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.700 1.356 -2.471 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.531 1.621 -3.715 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.961 0.232 -4.693 1.00 0.00 H new ATOM 325 N LEU A 23 -6.331 1.094 0.022 1.00 0.00 N ATOM 326 CA LEU A 23 -5.718 1.996 0.991 1.00 0.00 C ATOM 327 C LEU A 23 -4.594 1.298 1.750 1.00 0.00 C ATOM 328 O LEU A 23 -3.457 1.768 1.766 1.00 0.00 O ATOM 329 CB LEU A 23 -6.771 2.510 1.975 1.00 0.00 C ATOM 330 CG LEU A 23 -6.237 3.116 3.274 1.00 0.00 C ATOM 331 CD1 LEU A 23 -6.012 4.611 3.113 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.194 2.839 4.424 1.00 0.00 C ATOM 0 H LEU A 23 -7.300 0.851 0.226 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.294 2.840 0.447 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.376 3.262 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.436 1.684 2.229 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.279 2.649 3.504 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.632 5.024 4.047 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.288 4.786 2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.955 5.096 2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.798 3.277 5.340 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.166 3.279 4.202 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.304 1.762 4.555 1.00 0.00 H new ATOM 344 N ASP A 24 -4.921 0.173 2.377 1.00 0.00 N ATOM 345 CA ASP A 24 -3.938 -0.592 3.136 1.00 0.00 C ATOM 346 C ASP A 24 -2.627 -0.709 2.365 1.00 0.00 C ATOM 347 O ASP A 24 -1.545 -0.641 2.947 1.00 0.00 O ATOM 348 CB ASP A 24 -4.482 -1.986 3.455 1.00 0.00 C ATOM 349 CG ASP A 24 -3.832 -2.593 4.683 1.00 0.00 C ATOM 350 OD1 ASP A 24 -2.727 -2.144 5.052 1.00 0.00 O ATOM 351 OD2 ASP A 24 -4.428 -3.518 5.274 1.00 0.00 O ATOM 0 H ASP A 24 -5.858 -0.229 2.375 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.744 -0.063 4.069 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.559 -1.926 3.610 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.319 -2.641 2.599 1.00 0.00 H new ATOM 356 N ARG A 25 -2.732 -0.886 1.052 1.00 0.00 N ATOM 357 CA ARG A 25 -1.555 -1.014 0.201 1.00 0.00 C ATOM 358 C ARG A 25 -0.999 0.358 -0.168 1.00 0.00 C ATOM 359 O ARG A 25 0.211 0.580 -0.125 1.00 0.00 O ATOM 360 CB ARG A 25 -1.900 -1.795 -1.068 1.00 0.00 C ATOM 361 CG ARG A 25 -0.684 -2.356 -1.787 1.00 0.00 C ATOM 362 CD ARG A 25 -0.093 -1.343 -2.756 1.00 0.00 C ATOM 363 NE ARG A 25 -1.040 -0.969 -3.802 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.675 -0.500 -4.990 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.609 -0.348 -5.281 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.597 -0.182 -5.891 1.00 0.00 N ATOM 0 H ARG A 25 -3.620 -0.944 0.554 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.792 -1.558 0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.569 -2.616 -0.809 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.445 -1.142 -1.749 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.071 -2.645 -1.056 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.965 -3.259 -2.329 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.212 -0.452 -2.207 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.805 -1.759 -3.212 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.036 -1.073 -3.610 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.320 -0.591 -4.592 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.886 0.012 -6.194 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.586 -0.298 -5.671 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.316 0.178 -6.803 1.00 0.00 H new ATOM 380 N ASP A 26 -1.890 1.273 -0.531 1.00 0.00 N ATOM 381 CA ASP A 26 -1.489 2.624 -0.908 1.00 0.00 C ATOM 382 C ASP A 26 -0.656 3.270 0.194 1.00 0.00 C ATOM 383 O ASP A 26 0.506 3.619 -0.017 1.00 0.00 O ATOM 384 CB ASP A 26 -2.721 3.481 -1.202 1.00 0.00 C ATOM 385 CG ASP A 26 -3.203 3.331 -2.632 1.00 0.00 C ATOM 386 OD1 ASP A 26 -3.146 2.202 -3.161 1.00 0.00 O ATOM 387 OD2 ASP A 26 -3.636 4.343 -3.222 1.00 0.00 O ATOM 0 H ASP A 26 -2.895 1.104 -0.572 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.879 2.558 -1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.524 3.203 -0.520 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.486 4.528 -1.009 1.00 0.00 H new ATOM 392 N ARG A 27 -1.257 3.428 1.369 1.00 0.00 N ATOM 393 CA ARG A 27 -0.571 4.034 2.503 1.00 0.00 C ATOM 394 C ARG A 27 0.737 3.307 2.800 1.00 0.00 C ATOM 395 O ARG A 27 1.708 3.913 3.253 1.00 0.00 O ATOM 396 CB ARG A 27 -1.470 4.014 3.741 1.00 0.00 C ATOM 397 CG ARG A 27 -1.709 2.620 4.297 1.00 0.00 C ATOM 398 CD ARG A 27 -2.202 2.671 5.735 1.00 0.00 C ATOM 399 NE ARG A 27 -2.306 1.339 6.325 1.00 0.00 N ATOM 400 CZ ARG A 27 -2.267 1.110 7.633 1.00 0.00 C ATOM 401 NH1 ARG A 27 -2.128 2.119 8.482 1.00 0.00 N ATOM 402 NH2 ARG A 27 -2.369 -0.130 8.094 1.00 0.00 N ATOM 0 H ARG A 27 -2.218 3.144 1.560 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.342 5.068 2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.020 4.633 4.517 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.430 4.465 3.490 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.441 2.101 3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.785 2.044 4.248 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.521 3.279 6.330 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.176 3.159 5.767 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.414 0.541 5.699 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.051 3.074 8.131 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.098 1.940 9.486 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.477 -0.908 7.444 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.339 -0.305 9.098 1.00 0.00 H new ATOM 416 N HIS A 28 0.755 2.003 2.541 1.00 0.00 N ATOM 417 CA HIS A 28 1.944 1.192 2.780 1.00 0.00 C ATOM 418 C HIS A 28 3.103 1.656 1.903 1.00 0.00 C ATOM 419 O HIS A 28 4.198 1.926 2.397 1.00 0.00 O ATOM 420 CB HIS A 28 1.644 -0.283 2.512 1.00 0.00 C ATOM 421 CG HIS A 28 2.843 -1.069 2.080 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.741 -1.621 2.969 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.290 -1.395 0.844 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.689 -2.252 2.299 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.438 -2.130 1.008 1.00 0.00 N ATOM 0 H HIS A 28 -0.040 1.486 2.166 1.00 0.00 H new ATOM 0 HA HIS A 28 2.231 1.312 3.825 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.232 -0.732 3.416 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.876 -0.355 1.742 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.683 -1.553 3.985 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.829 -1.127 -0.095 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.526 -2.778 2.733 1.00 0.00 H new ATOM 433 N MET A 29 2.854 1.746 0.601 1.00 0.00 N ATOM 434 CA MET A 29 3.878 2.177 -0.344 1.00 0.00 C ATOM 435 C MET A 29 4.732 3.292 0.251 1.00 0.00 C ATOM 436 O MET A 29 5.931 3.378 -0.016 1.00 0.00 O ATOM 437 CB MET A 29 3.231 2.654 -1.646 1.00 0.00 C ATOM 438 CG MET A 29 2.397 1.587 -2.337 1.00 0.00 C ATOM 439 SD MET A 29 3.386 0.188 -2.899 1.00 0.00 S ATOM 440 CE MET A 29 4.327 0.948 -4.221 1.00 0.00 C ATOM 0 H MET A 29 1.953 1.527 0.176 1.00 0.00 H new ATOM 0 HA MET A 29 4.523 1.324 -0.557 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.599 3.516 -1.433 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.012 2.991 -2.328 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.628 1.231 -1.651 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.883 2.029 -3.190 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.767 0.172 -4.847 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.668 1.572 -4.825 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.120 1.564 -3.796 1.00 0.00 H new ATOM 450 N LEU A 30 4.108 4.143 1.057 1.00 0.00 N ATOM 451 CA LEU A 30 4.811 5.253 1.690 1.00 0.00 C ATOM 452 C LEU A 30 6.082 4.770 2.381 1.00 0.00 C ATOM 453 O LEU A 30 7.156 5.345 2.202 1.00 0.00 O ATOM 454 CB LEU A 30 3.900 5.949 2.703 1.00 0.00 C ATOM 455 CG LEU A 30 2.513 6.346 2.196 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.640 6.822 3.347 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.623 7.423 1.127 1.00 0.00 C ATOM 0 H LEU A 30 3.116 4.086 1.288 1.00 0.00 H new ATOM 0 HA LEU A 30 5.090 5.964 0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.776 5.290 3.563 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.405 6.847 3.059 1.00 0.00 H new ATOM 0 HG LEU A 30 2.045 5.468 1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.657 7.100 2.967 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.533 6.021 4.078 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.104 7.687 3.822 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.626 7.693 0.778 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.111 8.303 1.546 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.211 7.046 0.290 1.00 0.00 H new ATOM 469 N VAL A 31 5.953 3.707 3.169 1.00 0.00 N ATOM 470 CA VAL A 31 7.092 3.144 3.885 1.00 0.00 C ATOM 471 C VAL A 31 8.345 3.152 3.016 1.00 0.00 C ATOM 472 O VAL A 31 9.458 3.320 3.516 1.00 0.00 O ATOM 473 CB VAL A 31 6.809 1.701 4.343 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.497 1.632 5.110 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.788 0.757 3.150 1.00 0.00 C ATOM 0 H VAL A 31 5.072 3.219 3.328 1.00 0.00 H new ATOM 0 HA VAL A 31 7.256 3.771 4.762 1.00 0.00 H new ATOM 0 HB VAL A 31 7.611 1.387 5.011 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.314 0.605 5.426 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.554 2.276 5.987 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.682 1.965 4.467 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.587 -0.258 3.493 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.008 1.067 2.455 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.754 0.785 2.647 1.00 0.00 H new ATOM 485 N HIS A 32 8.157 2.971 1.713 1.00 0.00 N ATOM 486 CA HIS A 32 9.273 2.959 0.774 1.00 0.00 C ATOM 487 C HIS A 32 9.703 4.381 0.423 1.00 0.00 C ATOM 488 O HIS A 32 10.894 4.683 0.365 1.00 0.00 O ATOM 489 CB HIS A 32 8.889 2.202 -0.497 1.00 0.00 C ATOM 490 CG HIS A 32 8.224 0.886 -0.233 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.775 -0.087 0.574 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.046 0.385 -0.673 1.00 0.00 C ATOM 493 CE1 HIS A 32 7.965 -1.130 0.618 1.00 0.00 C ATOM 494 NE2 HIS A 32 6.909 -0.869 -0.130 1.00 0.00 N ATOM 0 H HIS A 32 7.243 2.831 1.283 1.00 0.00 H new ATOM 0 HA HIS A 32 10.112 2.452 1.251 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.221 2.824 -1.093 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.785 2.034 -1.094 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.668 -0.013 1.061 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.345 0.879 -1.329 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.138 -2.041 1.172 1.00 0.00 H new ATOM 502 N GLY A 33 8.724 5.250 0.190 1.00 0.00 N ATOM 503 CA GLY A 33 9.022 6.628 -0.153 1.00 0.00 C ATOM 504 C GLY A 33 10.260 7.146 0.550 1.00 0.00 C ATOM 505 O GLY A 33 11.257 7.473 -0.094 1.00 0.00 O ATOM 0 H GLY A 33 7.730 5.024 0.233 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.160 6.709 -1.231 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.170 7.256 0.108 1.00 0.00 H new ATOM 509 N ASP A 34 10.198 7.223 1.875 1.00 0.00 N ATOM 510 CA ASP A 34 11.323 7.705 2.667 1.00 0.00 C ATOM 511 C ASP A 34 12.178 6.543 3.161 1.00 0.00 C ATOM 512 O ASP A 34 12.588 6.508 4.322 1.00 0.00 O ATOM 513 CB ASP A 34 10.823 8.528 3.855 1.00 0.00 C ATOM 514 CG ASP A 34 10.241 9.862 3.432 1.00 0.00 C ATOM 515 OD1 ASP A 34 10.883 10.557 2.617 1.00 0.00 O ATOM 516 OD2 ASP A 34 9.144 10.212 3.916 1.00 0.00 O ATOM 0 H ASP A 34 9.380 6.958 2.423 1.00 0.00 H new ATOM 0 HA ASP A 34 11.938 8.339 2.029 1.00 0.00 H new ATOM 0 HB2 ASP A 34 10.065 7.959 4.394 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.647 8.698 4.548 1.00 0.00 H new ATOM 521 N LYS A 35 12.443 5.591 2.273 1.00 0.00 N ATOM 522 CA LYS A 35 13.250 4.425 2.618 1.00 0.00 C ATOM 523 C LYS A 35 14.730 4.788 2.681 1.00 0.00 C ATOM 524 O LYS A 35 15.455 4.324 3.562 1.00 0.00 O ATOM 525 CB LYS A 35 13.031 3.308 1.595 1.00 0.00 C ATOM 526 CG LYS A 35 13.578 3.629 0.216 1.00 0.00 C ATOM 527 CD LYS A 35 15.022 3.178 0.070 1.00 0.00 C ATOM 528 CE LYS A 35 15.111 1.698 -0.273 1.00 0.00 C ATOM 529 NZ LYS A 35 16.507 1.189 -0.171 1.00 0.00 N ATOM 0 H LYS A 35 12.111 5.603 1.309 1.00 0.00 H new ATOM 0 HA LYS A 35 12.937 4.075 3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 35 13.502 2.395 1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 35 11.963 3.105 1.515 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.965 3.141 -0.542 1.00 0.00 H new ATOM 0 HG3 LYS A 35 13.511 4.702 0.038 1.00 0.00 H new ATOM 0 HD2 LYS A 35 15.510 3.763 -0.709 1.00 0.00 H new ATOM 0 HD3 LYS A 35 15.560 3.371 0.998 1.00 0.00 H new ATOM 0 HE2 LYS A 35 14.467 1.130 0.399 1.00 0.00 H new ATOM 0 HE3 LYS A 35 14.738 1.536 -1.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 16.526 0.178 -0.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 17.117 1.714 -0.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 16.854 1.320 0.801 1.00 0.00 H new ATOM 543 N TRP A 36 15.172 5.618 1.744 1.00 0.00 N ATOM 544 CA TRP A 36 16.566 6.044 1.695 1.00 0.00 C ATOM 545 C TRP A 36 17.132 6.216 3.100 1.00 0.00 C ATOM 546 O TRP A 36 16.620 7.037 3.858 1.00 0.00 O ATOM 547 CB TRP A 36 16.694 7.354 0.916 1.00 0.00 C ATOM 548 CG TRP A 36 15.943 8.491 1.540 1.00 0.00 C ATOM 549 CD1 TRP A 36 14.614 8.773 1.396 1.00 0.00 C ATOM 550 CD2 TRP A 36 16.477 9.500 2.404 1.00 0.00 C ATOM 551 NE1 TRP A 36 14.291 9.896 2.119 1.00 0.00 N ATOM 552 CE2 TRP A 36 15.416 10.360 2.747 1.00 0.00 C ATOM 553 CE3 TRP A 36 17.749 9.759 2.923 1.00 0.00 C ATOM 554 CZ2 TRP A 36 15.590 11.460 3.583 1.00 0.00 C ATOM 555 CZ3 TRP A 36 17.920 10.850 3.753 1.00 0.00 C ATOM 556 CH2 TRP A 36 16.845 11.689 4.077 1.00 0.00 C ATOM 0 H TRP A 36 14.585 6.010 1.007 1.00 0.00 H new ATOM 0 HA TRP A 36 17.139 5.269 1.185 1.00 0.00 H new ATOM 0 HB2 TRP A 36 17.748 7.622 0.840 1.00 0.00 H new ATOM 0 HB3 TRP A 36 16.330 7.201 -0.100 1.00 0.00 H new ATOM 0 HD1 TRP A 36 13.920 8.198 0.801 1.00 0.00 H new ATOM 0 HE1 TRP A 36 13.363 10.316 2.178 1.00 0.00 H new ATOM 0 HE3 TRP A 36 18.583 9.118 2.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 14.764 12.109 3.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 18.898 11.060 4.159 1.00 0.00 H new ATOM 0 HH2 TRP A 36 17.011 12.533 4.730 1.00 0.00 H new TER 567 TRP A 36 HETATM 568 ZN ZN A 181 6.020 -2.536 -0.313 1.00 0.00 ZN