USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=9 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 : no HE2:sc= -1.06 K(o=-2.7,f=-4.5) USER MOD Set 1.2: A 29 MET CE :methyl -176:sc= -1.61 (180deg=-1.03) USER MOD Single : A 1 GLY N :NH3+ 141:sc= 0.0178 (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 41:sc= 1.02 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0104 USER MOD Single : A 18 LYS NZ :NH3+ -166:sc=-0.00546 (180deg=-0.122) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -3.78! C(o=-3.8!,f=-8.2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.049 -16.252 -4.956 1.00 0.00 N ATOM 2 CA GLY A 1 -1.597 -17.546 -5.320 1.00 0.00 C ATOM 3 C GLY A 1 -3.090 -17.633 -5.074 1.00 0.00 C ATOM 4 O GLY A 1 -3.602 -17.065 -4.110 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.119 -16.382 -4.510 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.945 -15.667 -5.809 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.690 -15.779 -4.288 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.393 -17.740 -6.373 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.092 -18.325 -4.749 1.00 0.00 H new ATOM 8 N SER A 2 -3.791 -18.346 -5.950 1.00 0.00 N ATOM 9 CA SER A 2 -5.236 -18.501 -5.827 1.00 0.00 C ATOM 10 C SER A 2 -5.640 -19.964 -5.983 1.00 0.00 C ATOM 11 O SER A 2 -6.623 -20.279 -6.654 1.00 0.00 O ATOM 12 CB SER A 2 -5.953 -17.647 -6.874 1.00 0.00 C ATOM 13 OG SER A 2 -5.578 -18.028 -8.186 1.00 0.00 O ATOM 0 H SER A 2 -3.382 -18.825 -6.752 1.00 0.00 H new ATOM 0 HA SER A 2 -5.530 -18.165 -4.833 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.032 -17.751 -6.756 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.715 -16.595 -6.715 1.00 0.00 H new ATOM 0 HG SER A 2 -6.051 -17.469 -8.837 1.00 0.00 H new ATOM 19 N SER A 3 -4.875 -20.853 -5.359 1.00 0.00 N ATOM 20 CA SER A 3 -5.150 -22.283 -5.431 1.00 0.00 C ATOM 21 C SER A 3 -6.326 -22.656 -4.534 1.00 0.00 C ATOM 22 O SER A 3 -7.326 -23.203 -4.998 1.00 0.00 O ATOM 23 CB SER A 3 -3.910 -23.083 -5.025 1.00 0.00 C ATOM 24 OG SER A 3 -2.774 -22.676 -5.768 1.00 0.00 O ATOM 0 H SER A 3 -4.059 -20.608 -4.798 1.00 0.00 H new ATOM 0 HA SER A 3 -5.410 -22.527 -6.461 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.719 -22.948 -3.960 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.091 -24.146 -5.185 1.00 0.00 H new ATOM 0 HG SER A 3 -1.995 -23.201 -5.489 1.00 0.00 H new ATOM 30 N GLY A 4 -6.198 -22.356 -3.245 1.00 0.00 N ATOM 31 CA GLY A 4 -7.257 -22.666 -2.302 1.00 0.00 C ATOM 32 C GLY A 4 -7.786 -21.433 -1.598 1.00 0.00 C ATOM 33 O GLY A 4 -8.973 -21.119 -1.689 1.00 0.00 O ATOM 0 H GLY A 4 -5.380 -21.904 -2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.075 -23.159 -2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.883 -23.372 -1.560 1.00 0.00 H new ATOM 37 N SER A 5 -6.904 -20.732 -0.892 1.00 0.00 N ATOM 38 CA SER A 5 -7.291 -19.529 -0.164 1.00 0.00 C ATOM 39 C SER A 5 -6.534 -18.311 -0.687 1.00 0.00 C ATOM 40 O SER A 5 -5.365 -18.407 -1.062 1.00 0.00 O ATOM 41 CB SER A 5 -7.025 -19.705 1.332 1.00 0.00 C ATOM 42 OG SER A 5 -5.653 -19.516 1.632 1.00 0.00 O ATOM 0 H SER A 5 -5.917 -20.976 -0.809 1.00 0.00 H new ATOM 0 HA SER A 5 -8.358 -19.367 -0.319 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.626 -18.993 1.898 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.335 -20.702 1.645 1.00 0.00 H new ATOM 0 HG SER A 5 -5.510 -19.632 2.594 1.00 0.00 H new ATOM 48 N SER A 6 -7.209 -17.167 -0.708 1.00 0.00 N ATOM 49 CA SER A 6 -6.603 -15.930 -1.187 1.00 0.00 C ATOM 50 C SER A 6 -7.520 -14.739 -0.928 1.00 0.00 C ATOM 51 O SER A 6 -8.585 -14.618 -1.532 1.00 0.00 O ATOM 52 CB SER A 6 -6.294 -16.035 -2.682 1.00 0.00 C ATOM 53 OG SER A 6 -7.486 -16.053 -3.449 1.00 0.00 O ATOM 0 H SER A 6 -8.176 -17.070 -0.399 1.00 0.00 H new ATOM 0 HA SER A 6 -5.673 -15.775 -0.640 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.673 -15.193 -2.988 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.720 -16.941 -2.875 1.00 0.00 H new ATOM 0 HG SER A 6 -8.122 -15.405 -3.080 1.00 0.00 H new ATOM 59 N GLY A 7 -7.098 -13.861 -0.023 1.00 0.00 N ATOM 60 CA GLY A 7 -7.892 -12.690 0.301 1.00 0.00 C ATOM 61 C GLY A 7 -7.133 -11.396 0.085 1.00 0.00 C ATOM 62 O GLY A 7 -7.250 -10.459 0.875 1.00 0.00 O ATOM 0 H GLY A 7 -6.221 -13.940 0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.793 -12.685 -0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.214 -12.750 1.341 1.00 0.00 H new ATOM 66 N LEU A 8 -6.352 -11.343 -0.988 1.00 0.00 N ATOM 67 CA LEU A 8 -5.569 -10.154 -1.306 1.00 0.00 C ATOM 68 C LEU A 8 -5.720 -9.780 -2.777 1.00 0.00 C ATOM 69 O LEU A 8 -5.381 -10.563 -3.666 1.00 0.00 O ATOM 70 CB LEU A 8 -4.093 -10.388 -0.976 1.00 0.00 C ATOM 71 CG LEU A 8 -3.794 -10.903 0.432 1.00 0.00 C ATOM 72 CD1 LEU A 8 -2.455 -11.623 0.463 1.00 0.00 C ATOM 73 CD2 LEU A 8 -3.809 -9.757 1.433 1.00 0.00 C ATOM 0 H LEU A 8 -6.244 -12.109 -1.653 1.00 0.00 H new ATOM 0 HA LEU A 8 -5.944 -9.329 -0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.689 -11.100 -1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.556 -9.450 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.572 -11.613 0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.259 -11.983 1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.480 -12.468 -0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.665 -10.935 0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.594 -10.142 2.430 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.052 -9.023 1.157 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.791 -9.284 1.430 1.00 0.00 H new ATOM 85 N LEU A 9 -6.228 -8.579 -3.028 1.00 0.00 N ATOM 86 CA LEU A 9 -6.421 -8.099 -4.392 1.00 0.00 C ATOM 87 C LEU A 9 -5.312 -7.131 -4.791 1.00 0.00 C ATOM 88 O LEU A 9 -4.912 -7.075 -5.954 1.00 0.00 O ATOM 89 CB LEU A 9 -7.783 -7.416 -4.525 1.00 0.00 C ATOM 90 CG LEU A 9 -9.000 -8.341 -4.541 1.00 0.00 C ATOM 91 CD1 LEU A 9 -10.284 -7.538 -4.405 1.00 0.00 C ATOM 92 CD2 LEU A 9 -9.021 -9.171 -5.817 1.00 0.00 C ATOM 0 H LEU A 9 -6.514 -7.919 -2.305 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.386 -8.958 -5.062 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.897 -6.714 -3.699 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.785 -6.830 -5.444 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.928 -9.019 -3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.139 -8.214 -4.419 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.271 -6.988 -3.464 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.364 -6.836 -5.235 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.894 -9.824 -5.812 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.068 -8.508 -6.681 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.116 -9.776 -5.873 1.00 0.00 H new ATOM 104 N TYR A 10 -4.819 -6.372 -3.819 1.00 0.00 N ATOM 105 CA TYR A 10 -3.756 -5.406 -4.069 1.00 0.00 C ATOM 106 C TYR A 10 -2.398 -5.973 -3.665 1.00 0.00 C ATOM 107 O TYR A 10 -2.296 -6.757 -2.721 1.00 0.00 O ATOM 108 CB TYR A 10 -4.027 -4.109 -3.305 1.00 0.00 C ATOM 109 CG TYR A 10 -5.392 -3.519 -3.578 1.00 0.00 C ATOM 110 CD1 TYR A 10 -6.506 -3.936 -2.860 1.00 0.00 C ATOM 111 CD2 TYR A 10 -5.568 -2.547 -4.554 1.00 0.00 C ATOM 112 CE1 TYR A 10 -7.756 -3.401 -3.106 1.00 0.00 C ATOM 113 CE2 TYR A 10 -6.814 -2.005 -4.807 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.905 -2.436 -4.080 1.00 0.00 C ATOM 115 OH TYR A 10 -9.147 -1.899 -4.329 1.00 0.00 O ATOM 0 H TYR A 10 -5.138 -6.407 -2.851 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.737 -5.193 -5.138 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.930 -4.300 -2.236 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.264 -3.376 -3.568 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.393 -4.691 -2.096 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.716 -2.209 -5.125 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.612 -3.737 -2.539 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.933 -1.249 -5.569 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.078 -1.232 -5.044 1.00 0.00 H new ATOM 125 N ASP A 11 -1.358 -5.570 -4.387 1.00 0.00 N ATOM 126 CA ASP A 11 -0.005 -6.035 -4.104 1.00 0.00 C ATOM 127 C ASP A 11 1.010 -4.917 -4.320 1.00 0.00 C ATOM 128 O ASP A 11 0.846 -4.076 -5.204 1.00 0.00 O ATOM 129 CB ASP A 11 0.341 -7.233 -4.991 1.00 0.00 C ATOM 130 CG ASP A 11 -0.879 -8.056 -5.354 1.00 0.00 C ATOM 131 OD1 ASP A 11 -1.718 -8.299 -4.461 1.00 0.00 O ATOM 132 OD2 ASP A 11 -0.995 -8.459 -6.530 1.00 0.00 O ATOM 0 H ASP A 11 -1.426 -4.923 -5.172 1.00 0.00 H new ATOM 0 HA ASP A 11 0.036 -6.342 -3.059 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.822 -6.879 -5.903 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.063 -7.867 -4.476 1.00 0.00 H new ATOM 137 N CYS A 12 2.059 -4.912 -3.504 1.00 0.00 N ATOM 138 CA CYS A 12 3.101 -3.897 -3.603 1.00 0.00 C ATOM 139 C CYS A 12 4.141 -4.286 -4.650 1.00 0.00 C ATOM 140 O CYS A 12 4.331 -5.467 -4.944 1.00 0.00 O ATOM 141 CB CYS A 12 3.778 -3.697 -2.246 1.00 0.00 C ATOM 142 SG CYS A 12 5.175 -2.528 -2.276 1.00 0.00 S ATOM 0 H CYS A 12 2.210 -5.600 -2.766 1.00 0.00 H new ATOM 0 HA CYS A 12 2.634 -2.961 -3.910 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.036 -3.341 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.133 -4.662 -1.884 1.00 0.00 H new ATOM 147 N HIS A 13 4.812 -3.284 -5.209 1.00 0.00 N ATOM 148 CA HIS A 13 5.834 -3.520 -6.223 1.00 0.00 C ATOM 149 C HIS A 13 7.208 -3.089 -5.720 1.00 0.00 C ATOM 150 O HIS A 13 8.038 -2.604 -6.491 1.00 0.00 O ATOM 151 CB HIS A 13 5.490 -2.769 -7.509 1.00 0.00 C ATOM 152 CG HIS A 13 5.543 -1.279 -7.365 1.00 0.00 C ATOM 153 ND1 HIS A 13 6.614 -0.520 -7.789 1.00 0.00 N ATOM 154 CD2 HIS A 13 4.649 -0.408 -6.842 1.00 0.00 C ATOM 155 CE1 HIS A 13 6.376 0.754 -7.531 1.00 0.00 C ATOM 156 NE2 HIS A 13 5.190 0.849 -6.957 1.00 0.00 N ATOM 0 H HIS A 13 4.667 -2.301 -4.977 1.00 0.00 H new ATOM 0 HA HIS A 13 5.862 -4.589 -6.433 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.181 -3.075 -8.294 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.491 -3.059 -7.833 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.457 -0.885 -8.232 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.689 -0.655 -6.414 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.039 1.578 -7.752 1.00 0.00 H new ATOM 164 N ILE A 14 7.441 -3.267 -4.424 1.00 0.00 N ATOM 165 CA ILE A 14 8.715 -2.896 -3.819 1.00 0.00 C ATOM 166 C ILE A 14 9.238 -4.007 -2.915 1.00 0.00 C ATOM 167 O ILE A 14 10.360 -4.484 -3.085 1.00 0.00 O ATOM 168 CB ILE A 14 8.592 -1.597 -3.000 1.00 0.00 C ATOM 169 CG1 ILE A 14 7.992 -0.482 -3.859 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.952 -1.183 -2.458 1.00 0.00 C ATOM 171 CD1 ILE A 14 8.911 -0.010 -4.964 1.00 0.00 C ATOM 0 H ILE A 14 6.765 -3.666 -3.773 1.00 0.00 H new ATOM 0 HA ILE A 14 9.418 -2.735 -4.636 1.00 0.00 H new ATOM 0 HB ILE A 14 7.926 -1.778 -2.156 1.00 0.00 H new ATOM 0 HG12 ILE A 14 7.059 -0.835 -4.299 1.00 0.00 H new ATOM 0 HG13 ILE A 14 7.742 0.364 -3.219 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.849 -0.264 -1.882 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.343 -1.972 -1.816 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.639 -1.016 -3.288 1.00 0.00 H new ATOM 0 HD11 ILE A 14 8.421 0.781 -5.532 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.834 0.374 -4.530 1.00 0.00 H new ATOM 0 HD13 ILE A 14 9.141 -0.844 -5.627 1.00 0.00 H new ATOM 183 N CYS A 15 8.417 -4.416 -1.954 1.00 0.00 N ATOM 184 CA CYS A 15 8.795 -5.471 -1.023 1.00 0.00 C ATOM 185 C CYS A 15 7.991 -6.742 -1.285 1.00 0.00 C ATOM 186 O CYS A 15 8.067 -7.704 -0.522 1.00 0.00 O ATOM 187 CB CYS A 15 8.582 -5.008 0.420 1.00 0.00 C ATOM 188 SG CYS A 15 6.901 -4.393 0.763 1.00 0.00 S ATOM 0 H CYS A 15 7.485 -4.032 -1.800 1.00 0.00 H new ATOM 0 HA CYS A 15 9.851 -5.693 -1.174 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.798 -5.838 1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.299 -4.219 0.647 1.00 0.00 H new ATOM 193 N GLU A 16 7.221 -6.735 -2.368 1.00 0.00 N ATOM 194 CA GLU A 16 6.402 -7.886 -2.730 1.00 0.00 C ATOM 195 C GLU A 16 5.319 -8.134 -1.685 1.00 0.00 C ATOM 196 O GLU A 16 4.957 -9.278 -1.409 1.00 0.00 O ATOM 197 CB GLU A 16 7.276 -9.134 -2.881 1.00 0.00 C ATOM 198 CG GLU A 16 7.781 -9.355 -4.296 1.00 0.00 C ATOM 199 CD GLU A 16 9.053 -10.180 -4.339 1.00 0.00 C ATOM 200 OE1 GLU A 16 8.985 -11.393 -4.052 1.00 0.00 O ATOM 201 OE2 GLU A 16 10.118 -9.611 -4.660 1.00 0.00 O ATOM 0 H GLU A 16 7.147 -5.946 -3.010 1.00 0.00 H new ATOM 0 HA GLU A 16 5.920 -7.671 -3.683 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.130 -9.053 -2.208 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.705 -10.008 -2.567 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.008 -9.855 -4.880 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.962 -8.389 -4.768 1.00 0.00 H new ATOM 208 N ARG A 17 4.805 -7.053 -1.106 1.00 0.00 N ATOM 209 CA ARG A 17 3.765 -7.152 -0.090 1.00 0.00 C ATOM 210 C ARG A 17 2.391 -7.318 -0.733 1.00 0.00 C ATOM 211 O ARG A 17 2.244 -7.198 -1.949 1.00 0.00 O ATOM 212 CB ARG A 17 3.775 -5.910 0.803 1.00 0.00 C ATOM 213 CG ARG A 17 4.660 -6.050 2.031 1.00 0.00 C ATOM 214 CD ARG A 17 3.924 -6.734 3.173 1.00 0.00 C ATOM 215 NE ARG A 17 4.089 -8.185 3.139 1.00 0.00 N ATOM 216 CZ ARG A 17 3.825 -8.979 4.170 1.00 0.00 C ATOM 217 NH1 ARG A 17 3.386 -8.466 5.311 1.00 0.00 N ATOM 218 NH2 ARG A 17 4.000 -10.290 4.062 1.00 0.00 N ATOM 0 H ARG A 17 5.092 -6.099 -1.324 1.00 0.00 H new ATOM 0 HA ARG A 17 3.971 -8.032 0.520 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.113 -5.055 0.218 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.756 -5.695 1.123 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.551 -6.624 1.775 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.997 -5.064 2.352 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.293 -6.349 4.124 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.863 -6.488 3.120 1.00 0.00 H new ATOM 0 HE ARG A 17 4.426 -8.612 2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.250 -7.459 5.399 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.184 -9.078 6.101 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.338 -10.689 3.186 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.797 -10.899 4.855 1.00 0.00 H new ATOM 232 N LYS A 18 1.387 -7.597 0.092 1.00 0.00 N ATOM 233 CA LYS A 18 0.025 -7.779 -0.394 1.00 0.00 C ATOM 234 C LYS A 18 -0.990 -7.292 0.635 1.00 0.00 C ATOM 235 O LYS A 18 -0.805 -7.475 1.839 1.00 0.00 O ATOM 236 CB LYS A 18 -0.230 -9.253 -0.719 1.00 0.00 C ATOM 237 CG LYS A 18 0.335 -9.686 -2.061 1.00 0.00 C ATOM 238 CD LYS A 18 -0.453 -10.844 -2.649 1.00 0.00 C ATOM 239 CE LYS A 18 -0.071 -12.166 -1.999 1.00 0.00 C ATOM 240 NZ LYS A 18 1.277 -12.628 -2.431 1.00 0.00 N ATOM 0 H LYS A 18 1.492 -7.702 1.101 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.092 -7.187 -1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.207 -9.870 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.304 -9.438 -0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.318 -8.844 -2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.378 -9.978 -1.941 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.520 -10.666 -2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.273 -10.900 -3.723 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.087 -12.055 -0.915 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.813 -12.923 -2.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.404 -13.625 -2.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.363 -12.532 -3.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.007 -12.050 -1.968 1.00 0.00 H new ATOM 254 N PHE A 19 -2.063 -6.672 0.154 1.00 0.00 N ATOM 255 CA PHE A 19 -3.107 -6.159 1.033 1.00 0.00 C ATOM 256 C PHE A 19 -4.491 -6.544 0.516 1.00 0.00 C ATOM 257 O PHE A 19 -4.618 -7.249 -0.485 1.00 0.00 O ATOM 258 CB PHE A 19 -3.001 -4.637 1.153 1.00 0.00 C ATOM 259 CG PHE A 19 -1.667 -4.168 1.659 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.626 -3.918 0.779 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.454 -3.976 3.014 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.603 -3.487 1.242 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.227 -3.544 3.483 1.00 0.00 C ATOM 264 CZ PHE A 19 0.802 -3.299 2.595 1.00 0.00 C ATOM 0 H PHE A 19 -2.232 -6.513 -0.839 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.969 -6.605 2.018 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.188 -4.190 0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.782 -4.278 1.823 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.777 -4.062 -0.281 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.256 -4.166 3.712 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.407 -3.298 0.546 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.074 -3.398 4.542 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.761 -2.961 2.959 1.00 0.00 H new ATOM 274 N LYS A 20 -5.525 -6.076 1.207 1.00 0.00 N ATOM 275 CA LYS A 20 -6.900 -6.369 0.819 1.00 0.00 C ATOM 276 C LYS A 20 -7.535 -5.172 0.121 1.00 0.00 C ATOM 277 O LYS A 20 -8.160 -5.314 -0.929 1.00 0.00 O ATOM 278 CB LYS A 20 -7.726 -6.754 2.048 1.00 0.00 C ATOM 279 CG LYS A 20 -7.113 -7.877 2.867 1.00 0.00 C ATOM 280 CD LYS A 20 -7.955 -8.200 4.089 1.00 0.00 C ATOM 281 CE LYS A 20 -9.047 -9.208 3.763 1.00 0.00 C ATOM 282 NZ LYS A 20 -8.582 -10.610 3.951 1.00 0.00 N ATOM 0 H LYS A 20 -5.437 -5.492 2.039 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.884 -7.207 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.847 -5.877 2.683 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.723 -7.054 1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.013 -8.768 2.247 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.109 -7.593 3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.316 -8.597 4.878 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.406 -7.285 4.474 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.913 -9.024 4.399 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.374 -9.069 2.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.355 -11.266 3.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.772 -10.794 3.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.294 -10.751 4.940 1.00 0.00 H new ATOM 296 N ASN A 21 -7.370 -3.992 0.710 1.00 0.00 N ATOM 297 CA ASN A 21 -7.927 -2.769 0.143 1.00 0.00 C ATOM 298 C ASN A 21 -6.824 -1.879 -0.420 1.00 0.00 C ATOM 299 O ASN A 21 -5.709 -1.852 0.100 1.00 0.00 O ATOM 300 CB ASN A 21 -8.722 -2.006 1.205 1.00 0.00 C ATOM 301 CG ASN A 21 -7.937 -1.816 2.489 1.00 0.00 C ATOM 302 OD1 ASN A 21 -7.494 -0.711 2.801 1.00 0.00 O ATOM 303 ND2 ASN A 21 -7.762 -2.897 3.240 1.00 0.00 N ATOM 0 H ASN A 21 -6.855 -3.857 1.580 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.596 -3.047 -0.672 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.009 -1.031 0.810 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.644 -2.546 1.422 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.242 -2.831 4.115 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.147 -3.793 2.942 1.00 0.00 H new ATOM 310 N GLU A 22 -7.144 -1.152 -1.486 1.00 0.00 N ATOM 311 CA GLU A 22 -6.180 -0.261 -2.120 1.00 0.00 C ATOM 312 C GLU A 22 -5.578 0.703 -1.101 1.00 0.00 C ATOM 313 O GLU A 22 -4.455 1.180 -1.268 1.00 0.00 O ATOM 314 CB GLU A 22 -6.845 0.525 -3.251 1.00 0.00 C ATOM 315 CG GLU A 22 -5.880 0.956 -4.343 1.00 0.00 C ATOM 316 CD GLU A 22 -6.567 1.709 -5.465 1.00 0.00 C ATOM 317 OE1 GLU A 22 -6.824 2.920 -5.297 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.848 1.088 -6.512 1.00 0.00 O ATOM 0 H GLU A 22 -8.063 -1.163 -1.928 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.378 -0.872 -2.535 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.631 -0.087 -3.693 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.326 1.409 -2.833 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.104 1.587 -3.909 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.383 0.076 -4.752 1.00 0.00 H new ATOM 325 N LEU A 23 -6.334 0.985 -0.045 1.00 0.00 N ATOM 326 CA LEU A 23 -5.877 1.893 1.002 1.00 0.00 C ATOM 327 C LEU A 23 -4.735 1.272 1.800 1.00 0.00 C ATOM 328 O LEU A 23 -3.665 1.864 1.935 1.00 0.00 O ATOM 329 CB LEU A 23 -7.034 2.248 1.937 1.00 0.00 C ATOM 330 CG LEU A 23 -6.644 2.814 3.303 1.00 0.00 C ATOM 331 CD1 LEU A 23 -6.251 4.278 3.182 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.786 2.646 4.295 1.00 0.00 C ATOM 0 H LEU A 23 -7.265 0.598 0.109 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.511 2.803 0.526 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.672 2.975 1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.635 1.352 2.095 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.783 2.258 3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.977 4.663 4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.402 4.372 2.505 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.092 4.849 2.790 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.491 3.054 5.262 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.666 3.176 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -8.020 1.587 4.404 1.00 0.00 H new ATOM 344 N ASP A 24 -4.971 0.075 2.326 1.00 0.00 N ATOM 345 CA ASP A 24 -3.961 -0.629 3.109 1.00 0.00 C ATOM 346 C ASP A 24 -2.641 -0.709 2.347 1.00 0.00 C ATOM 347 O ASP A 24 -1.567 -0.577 2.933 1.00 0.00 O ATOM 348 CB ASP A 24 -4.447 -2.036 3.461 1.00 0.00 C ATOM 349 CG ASP A 24 -5.204 -2.075 4.774 1.00 0.00 C ATOM 350 OD1 ASP A 24 -5.988 -1.138 5.034 1.00 0.00 O ATOM 351 OD2 ASP A 24 -5.012 -3.042 5.541 1.00 0.00 O ATOM 0 H ASP A 24 -5.852 -0.428 2.225 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.795 -0.069 4.030 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.091 -2.405 2.663 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.592 -2.709 3.518 1.00 0.00 H new ATOM 356 N ARG A 25 -2.731 -0.926 1.039 1.00 0.00 N ATOM 357 CA ARG A 25 -1.544 -1.025 0.198 1.00 0.00 C ATOM 358 C ARG A 25 -0.994 0.359 -0.132 1.00 0.00 C ATOM 359 O ARG A 25 0.214 0.587 -0.074 1.00 0.00 O ATOM 360 CB ARG A 25 -1.870 -1.777 -1.093 1.00 0.00 C ATOM 361 CG ARG A 25 -0.640 -2.254 -1.848 1.00 0.00 C ATOM 362 CD ARG A 25 -0.163 -1.215 -2.850 1.00 0.00 C ATOM 363 NE ARG A 25 -1.182 -0.911 -3.851 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.907 -0.415 -5.052 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.348 -0.169 -5.400 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.890 -0.166 -5.908 1.00 0.00 N ATOM 0 H ARG A 25 -3.613 -1.037 0.539 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.783 -1.577 0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.495 -2.637 -0.854 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.456 -1.128 -1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.160 -2.473 -1.141 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.869 -3.184 -2.368 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.110 -0.301 -2.322 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.737 -1.577 -3.347 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.158 -1.089 -3.615 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.106 -0.361 -4.745 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.556 0.212 -6.323 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.857 -0.356 -5.644 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.679 0.215 -6.830 1.00 0.00 H new ATOM 380 N ASP A 26 -1.888 1.279 -0.478 1.00 0.00 N ATOM 381 CA ASP A 26 -1.492 2.641 -0.816 1.00 0.00 C ATOM 382 C ASP A 26 -0.671 3.264 0.308 1.00 0.00 C ATOM 383 O ASP A 26 0.484 3.640 0.111 1.00 0.00 O ATOM 384 CB ASP A 26 -2.727 3.498 -1.098 1.00 0.00 C ATOM 385 CG ASP A 26 -3.288 3.267 -2.488 1.00 0.00 C ATOM 386 OD1 ASP A 26 -3.066 2.170 -3.041 1.00 0.00 O ATOM 387 OD2 ASP A 26 -3.947 4.184 -3.022 1.00 0.00 O ATOM 0 H ASP A 26 -2.892 1.106 -0.532 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.874 2.601 -1.713 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.496 3.277 -0.358 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.469 4.551 -0.984 1.00 0.00 H new ATOM 392 N ARG A 27 -1.276 3.370 1.487 1.00 0.00 N ATOM 393 CA ARG A 27 -0.602 3.949 2.642 1.00 0.00 C ATOM 394 C ARG A 27 0.725 3.244 2.908 1.00 0.00 C ATOM 395 O ARG A 27 1.674 3.850 3.406 1.00 0.00 O ATOM 396 CB ARG A 27 -1.496 3.859 3.880 1.00 0.00 C ATOM 397 CG ARG A 27 -1.703 2.438 4.379 1.00 0.00 C ATOM 398 CD ARG A 27 -2.194 2.420 5.819 1.00 0.00 C ATOM 399 NE ARG A 27 -1.830 1.183 6.505 1.00 0.00 N ATOM 400 CZ ARG A 27 -1.996 0.990 7.809 1.00 0.00 C ATOM 401 NH1 ARG A 27 -2.519 1.947 8.563 1.00 0.00 N ATOM 402 NH2 ARG A 27 -1.640 -0.163 8.360 1.00 0.00 N ATOM 0 H ARG A 27 -2.232 3.062 1.667 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.399 4.998 2.424 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.056 4.456 4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.466 4.299 3.650 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.425 1.928 3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.766 1.885 4.306 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.773 3.270 6.356 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.278 2.538 5.834 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.426 0.426 5.953 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.795 2.834 8.142 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.645 1.796 9.564 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.239 -0.902 7.783 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.768 -0.311 9.361 1.00 0.00 H new ATOM 416 N HIS A 28 0.784 1.959 2.572 1.00 0.00 N ATOM 417 CA HIS A 28 1.994 1.170 2.774 1.00 0.00 C ATOM 418 C HIS A 28 3.118 1.659 1.866 1.00 0.00 C ATOM 419 O HIS A 28 4.224 1.940 2.328 1.00 0.00 O ATOM 420 CB HIS A 28 1.714 -0.309 2.509 1.00 0.00 C ATOM 421 CG HIS A 28 2.919 -1.074 2.053 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.828 -1.635 2.925 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.361 -1.371 0.809 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.778 -2.242 2.236 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.518 -2.097 0.950 1.00 0.00 N ATOM 0 H HIS A 28 0.008 1.442 2.159 1.00 0.00 H new ATOM 0 HA HIS A 28 2.309 1.291 3.810 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.327 -0.766 3.420 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.933 -0.393 1.753 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.775 -1.589 3.943 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.891 -1.089 -0.122 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.624 -2.768 2.654 1.00 0.00 H new ATOM 433 N MET A 29 2.828 1.758 0.573 1.00 0.00 N ATOM 434 CA MET A 29 3.815 2.213 -0.399 1.00 0.00 C ATOM 435 C MET A 29 4.664 3.342 0.176 1.00 0.00 C ATOM 436 O MET A 29 5.806 3.545 -0.236 1.00 0.00 O ATOM 437 CB MET A 29 3.122 2.681 -1.680 1.00 0.00 C ATOM 438 CG MET A 29 2.304 1.596 -2.360 1.00 0.00 C ATOM 439 SD MET A 29 3.287 0.142 -2.775 1.00 0.00 S ATOM 440 CE MET A 29 4.505 0.859 -3.874 1.00 0.00 C ATOM 0 H MET A 29 1.918 1.529 0.174 1.00 0.00 H new ATOM 0 HA MET A 29 4.470 1.374 -0.635 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.470 3.522 -1.444 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.875 3.048 -2.378 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.484 1.301 -1.705 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.857 1.999 -3.269 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.144 0.071 -4.272 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.000 1.366 -4.696 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.114 1.577 -3.324 1.00 0.00 H new ATOM 450 N LEU A 30 4.098 4.074 1.129 1.00 0.00 N ATOM 451 CA LEU A 30 4.804 5.184 1.761 1.00 0.00 C ATOM 452 C LEU A 30 6.098 4.707 2.412 1.00 0.00 C ATOM 453 O LEU A 30 7.154 5.316 2.238 1.00 0.00 O ATOM 454 CB LEU A 30 3.910 5.853 2.807 1.00 0.00 C ATOM 455 CG LEU A 30 2.497 6.217 2.349 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.624 6.571 3.543 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.539 7.369 1.356 1.00 0.00 C ATOM 0 H LEU A 30 3.153 3.920 1.481 1.00 0.00 H new ATOM 0 HA LEU A 30 5.055 5.910 0.988 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.831 5.188 3.667 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.404 6.762 3.150 1.00 0.00 H new ATOM 0 HG LEU A 30 2.062 5.350 1.851 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.622 6.827 3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.568 5.717 4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.055 7.422 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.525 7.615 1.041 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.993 8.240 1.828 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.129 7.079 0.487 1.00 0.00 H new ATOM 469 N VAL A 31 6.010 3.612 3.160 1.00 0.00 N ATOM 470 CA VAL A 31 7.174 3.051 3.834 1.00 0.00 C ATOM 471 C VAL A 31 8.382 3.015 2.905 1.00 0.00 C ATOM 472 O VAL A 31 9.527 2.975 3.359 1.00 0.00 O ATOM 473 CB VAL A 31 6.893 1.626 4.348 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.554 1.573 5.069 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.929 0.629 3.199 1.00 0.00 C ATOM 0 H VAL A 31 5.144 3.096 3.314 1.00 0.00 H new ATOM 0 HA VAL A 31 7.391 3.699 4.683 1.00 0.00 H new ATOM 0 HB VAL A 31 7.673 1.354 5.059 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.372 0.559 5.425 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.570 2.258 5.917 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.759 1.864 4.382 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.729 -0.372 3.580 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.171 0.895 2.462 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.913 0.649 2.731 1.00 0.00 H new ATOM 485 N HIS A 32 8.121 3.030 1.602 1.00 0.00 N ATOM 486 CA HIS A 32 9.188 3.001 0.608 1.00 0.00 C ATOM 487 C HIS A 32 9.573 4.414 0.182 1.00 0.00 C ATOM 488 O HIS A 32 10.746 4.707 -0.045 1.00 0.00 O ATOM 489 CB HIS A 32 8.754 2.188 -0.612 1.00 0.00 C ATOM 490 CG HIS A 32 8.283 0.807 -0.276 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.990 -0.051 0.540 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.168 0.136 -0.648 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.331 -1.191 0.653 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.221 -1.102 -0.058 1.00 0.00 N ATOM 0 H HIS A 32 7.180 3.062 1.210 1.00 0.00 H new ATOM 0 HA HIS A 32 10.060 2.527 1.060 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.954 2.720 -1.127 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.590 2.118 -1.308 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.882 0.161 0.987 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.382 0.506 -1.290 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.646 -2.049 1.228 1.00 0.00 H new ATOM 502 N GLY A 33 8.575 5.287 0.074 1.00 0.00 N ATOM 503 CA GLY A 33 8.830 6.659 -0.325 1.00 0.00 C ATOM 504 C GLY A 33 10.152 7.181 0.202 1.00 0.00 C ATOM 505 O GLY A 33 10.851 7.928 -0.483 1.00 0.00 O ATOM 0 H GLY A 33 7.595 5.068 0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.825 6.724 -1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.022 7.295 0.036 1.00 0.00 H new ATOM 509 N ASP A 34 10.496 6.788 1.424 1.00 0.00 N ATOM 510 CA ASP A 34 11.743 7.221 2.044 1.00 0.00 C ATOM 511 C ASP A 34 12.923 6.413 1.513 1.00 0.00 C ATOM 512 O ASP A 34 13.453 5.541 2.203 1.00 0.00 O ATOM 513 CB ASP A 34 11.657 7.083 3.565 1.00 0.00 C ATOM 514 CG ASP A 34 10.555 7.936 4.162 1.00 0.00 C ATOM 515 OD1 ASP A 34 10.525 9.151 3.874 1.00 0.00 O ATOM 516 OD2 ASP A 34 9.725 7.390 4.918 1.00 0.00 O ATOM 0 H ASP A 34 9.929 6.170 2.005 1.00 0.00 H new ATOM 0 HA ASP A 34 11.901 8.269 1.791 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.484 6.038 3.823 1.00 0.00 H new ATOM 0 HB3 ASP A 34 12.612 7.367 4.007 1.00 0.00 H new ATOM 521 N LYS A 35 13.329 6.707 0.283 1.00 0.00 N ATOM 522 CA LYS A 35 14.447 6.009 -0.342 1.00 0.00 C ATOM 523 C LYS A 35 15.767 6.706 -0.029 1.00 0.00 C ATOM 524 O LYS A 35 16.636 6.825 -0.893 1.00 0.00 O ATOM 525 CB LYS A 35 14.244 5.932 -1.857 1.00 0.00 C ATOM 526 CG LYS A 35 14.535 7.238 -2.576 1.00 0.00 C ATOM 527 CD LYS A 35 13.688 7.386 -3.828 1.00 0.00 C ATOM 528 CE LYS A 35 14.329 8.337 -4.827 1.00 0.00 C ATOM 529 NZ LYS A 35 13.881 8.064 -6.220 1.00 0.00 N ATOM 0 H LYS A 35 12.900 7.424 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 35 14.485 4.998 0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 35 14.889 5.152 -2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 35 13.216 5.635 -2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 35 14.343 8.075 -1.904 1.00 0.00 H new ATOM 0 HG3 LYS A 35 15.591 7.280 -2.843 1.00 0.00 H new ATOM 0 HD2 LYS A 35 13.549 6.409 -4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.698 7.754 -3.557 1.00 0.00 H new ATOM 0 HE2 LYS A 35 14.081 9.364 -4.561 1.00 0.00 H new ATOM 0 HE3 LYS A 35 15.414 8.246 -4.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 14.341 8.733 -6.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 14.140 7.092 -6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.849 8.176 -6.281 1.00 0.00 H new ATOM 543 N TRP A 36 15.911 7.162 1.210 1.00 0.00 N ATOM 544 CA TRP A 36 17.126 7.846 1.636 1.00 0.00 C ATOM 545 C TRP A 36 18.334 6.920 1.540 1.00 0.00 C ATOM 546 O TRP A 36 19.463 7.406 1.494 1.00 0.00 O ATOM 547 CB TRP A 36 16.973 8.357 3.069 1.00 0.00 C ATOM 548 CG TRP A 36 16.160 9.612 3.168 1.00 0.00 C ATOM 549 CD1 TRP A 36 14.883 9.727 3.639 1.00 0.00 C ATOM 550 CD2 TRP A 36 16.568 10.930 2.786 1.00 0.00 C ATOM 551 NE1 TRP A 36 14.473 11.037 3.572 1.00 0.00 N ATOM 552 CE2 TRP A 36 15.489 11.795 3.053 1.00 0.00 C ATOM 553 CE3 TRP A 36 17.741 11.464 2.246 1.00 0.00 C ATOM 554 CZ2 TRP A 36 15.550 13.162 2.797 1.00 0.00 C ATOM 555 CZ3 TRP A 36 17.800 12.821 1.991 1.00 0.00 C ATOM 556 CH2 TRP A 36 16.710 13.658 2.268 1.00 0.00 C ATOM 0 H TRP A 36 15.201 7.070 1.937 1.00 0.00 H new ATOM 0 HA TRP A 36 17.288 8.694 0.971 1.00 0.00 H new ATOM 0 HB2 TRP A 36 16.506 7.581 3.676 1.00 0.00 H new ATOM 0 HB3 TRP A 36 17.962 8.539 3.490 1.00 0.00 H new ATOM 0 HD1 TRP A 36 14.284 8.909 4.010 1.00 0.00 H new ATOM 0 HE1 TRP A 36 13.560 11.388 3.862 1.00 0.00 H new ATOM 0 HE3 TRP A 36 18.587 10.827 2.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 14.711 13.808 3.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 18.701 13.244 1.571 1.00 0.00 H new ATOM 0 HH2 TRP A 36 16.788 14.715 2.060 1.00 0.00 H new TER 567 TRP A 36 HETATM 568 ZN ZN A 181 6.093 -2.620 -0.236 1.00 0.00 ZN