USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 340 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 95 HIS HE2 : A 95 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 119 LYS NZ :NH3+ -125:sc= 0.236 (180deg=0) USER MOD Set 1.2: A 120 HIS : no HE2:sc= -0.314 K(o=-0.078,f=-3.6!) USER MOD Set 2.1: A 103 CYS SG : rot 99:sc= 0.216 USER MOD Set 2.2: A 123 HIS : no HE2:sc= 0.184 K(o=0.39,f=-6.3!) USER MOD Set 2.3: A 125 MET CE :methyl -141:sc=-0.00749 (180deg=-0.535) USER MOD Single : A 87 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 100 HIS : no HE2:sc= 0.663 K(o=0.66,f=-4.1!) USER MOD Single : A 105 LYS NZ :NH3+ 144:sc= -0.911 (180deg=-2.81!) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 116 GLN : amide:sc= -0.772 K(o=-0.77,f=-0.012) USER MOD Single : A 117 SER OG : rot 180:sc= -0.0219 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 86 9.126 -1.036 -17.367 1.00 0.00 N ATOM 2 CA GLY A 86 10.270 -1.362 -16.526 1.00 0.00 C ATOM 3 C GLY A 86 9.878 -1.439 -15.054 1.00 0.00 C ATOM 4 O GLY A 86 9.080 -0.616 -14.583 1.00 0.00 O ATOM 0 HA2 GLY A 86 10.694 -2.315 -16.841 1.00 0.00 H new ATOM 0 HA3 GLY A 86 11.046 -0.608 -16.658 1.00 0.00 H new ATOM 8 N THR A 87 10.444 -2.423 -14.328 1.00 0.00 N ATOM 9 CA THR A 87 10.155 -2.655 -12.897 1.00 0.00 C ATOM 10 C THR A 87 10.566 -1.429 -12.050 1.00 0.00 C ATOM 11 O THR A 87 9.863 -1.039 -11.114 1.00 0.00 O ATOM 12 CB THR A 87 10.884 -3.940 -12.373 1.00 0.00 C ATOM 13 OG1 THR A 87 10.552 -5.057 -13.220 1.00 0.00 O ATOM 14 CG2 THR A 87 10.506 -4.285 -10.915 1.00 0.00 C ATOM 0 H THR A 87 11.117 -3.082 -14.718 1.00 0.00 H new ATOM 0 HA THR A 87 9.080 -2.806 -12.797 1.00 0.00 H new ATOM 0 HB THR A 87 11.955 -3.736 -12.397 1.00 0.00 H new ATOM 0 HG1 THR A 87 11.008 -5.861 -12.895 1.00 0.00 H new ATOM 0 HG21 THR A 87 11.039 -5.183 -10.604 1.00 0.00 H new ATOM 0 HG22 THR A 87 10.779 -3.456 -10.262 1.00 0.00 H new ATOM 0 HG23 THR A 87 9.432 -4.460 -10.849 1.00 0.00 H new ATOM 22 N GLN A 88 11.687 -0.796 -12.442 1.00 0.00 N ATOM 23 CA GLN A 88 12.201 0.446 -11.826 1.00 0.00 C ATOM 24 C GLN A 88 11.578 1.688 -12.506 1.00 0.00 C ATOM 25 O GLN A 88 12.279 2.659 -12.830 1.00 0.00 O ATOM 26 CB GLN A 88 13.750 0.466 -11.953 1.00 0.00 C ATOM 27 CG GLN A 88 14.473 -0.728 -11.286 1.00 0.00 C ATOM 28 CD GLN A 88 15.985 -0.739 -11.529 1.00 0.00 C ATOM 29 OE1 GLN A 88 16.468 -0.266 -12.556 1.00 0.00 O ATOM 30 NE2 GLN A 88 16.733 -1.292 -10.593 1.00 0.00 N ATOM 0 H GLN A 88 12.271 -1.136 -13.206 1.00 0.00 H new ATOM 0 HA GLN A 88 11.924 0.473 -10.772 1.00 0.00 H new ATOM 0 HB2 GLN A 88 14.013 0.487 -13.011 1.00 0.00 H new ATOM 0 HB3 GLN A 88 14.124 1.390 -11.513 1.00 0.00 H new ATOM 0 HG2 GLN A 88 14.286 -0.702 -10.213 1.00 0.00 H new ATOM 0 HG3 GLN A 88 14.046 -1.658 -11.662 1.00 0.00 H new ATOM 0 HE21 GLN A 88 16.299 -1.675 -9.753 1.00 0.00 H new ATOM 0 HE22 GLN A 88 17.745 -1.337 -10.709 1.00 0.00 H new ATOM 39 N GLY A 89 10.250 1.637 -12.729 1.00 0.00 N ATOM 40 CA GLY A 89 9.491 2.768 -13.254 1.00 0.00 C ATOM 41 C GLY A 89 9.440 3.897 -12.235 1.00 0.00 C ATOM 42 O GLY A 89 8.571 3.894 -11.353 1.00 0.00 O ATOM 0 H GLY A 89 9.683 0.809 -12.548 1.00 0.00 H new ATOM 0 HA2 GLY A 89 9.949 3.124 -14.177 1.00 0.00 H new ATOM 0 HA3 GLY A 89 8.479 2.450 -13.503 1.00 0.00 H new ATOM 46 N GLU A 90 10.416 4.825 -12.329 1.00 0.00 N ATOM 47 CA GLU A 90 10.585 5.962 -11.393 1.00 0.00 C ATOM 48 C GLU A 90 9.434 6.960 -11.548 1.00 0.00 C ATOM 49 O GLU A 90 9.577 7.980 -12.209 1.00 0.00 O ATOM 50 CB GLU A 90 11.968 6.661 -11.627 1.00 0.00 C ATOM 51 CG GLU A 90 13.187 5.715 -11.581 1.00 0.00 C ATOM 52 CD GLU A 90 13.350 4.994 -10.231 1.00 0.00 C ATOM 53 OE1 GLU A 90 13.126 3.765 -10.151 1.00 0.00 O ATOM 54 OE2 GLU A 90 13.692 5.659 -9.230 1.00 0.00 O ATOM 0 H GLU A 90 11.120 4.807 -13.067 1.00 0.00 H new ATOM 0 HA GLU A 90 10.566 5.579 -10.373 1.00 0.00 H new ATOM 0 HB2 GLU A 90 11.948 7.159 -12.597 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.099 7.437 -10.873 1.00 0.00 H new ATOM 0 HG2 GLU A 90 13.091 4.972 -12.372 1.00 0.00 H new ATOM 0 HG3 GLU A 90 14.090 6.288 -11.790 1.00 0.00 H new ATOM 61 N ARG A 91 8.277 6.630 -10.964 1.00 0.00 N ATOM 62 CA ARG A 91 7.022 7.368 -11.183 1.00 0.00 C ATOM 63 C ARG A 91 6.431 7.850 -9.857 1.00 0.00 C ATOM 64 O ARG A 91 6.392 7.094 -8.882 1.00 0.00 O ATOM 65 CB ARG A 91 5.983 6.470 -11.925 1.00 0.00 C ATOM 66 CG ARG A 91 6.442 5.957 -13.310 1.00 0.00 C ATOM 67 CD ARG A 91 5.494 4.899 -13.908 1.00 0.00 C ATOM 68 NE ARG A 91 4.160 5.428 -14.209 1.00 0.00 N ATOM 69 CZ ARG A 91 3.035 4.700 -14.318 1.00 0.00 C ATOM 70 NH1 ARG A 91 3.046 3.384 -14.142 1.00 0.00 N ATOM 71 NH2 ARG A 91 1.903 5.292 -14.623 1.00 0.00 N ATOM 0 H ARG A 91 8.181 5.842 -10.324 1.00 0.00 H new ATOM 0 HA ARG A 91 7.250 8.237 -11.800 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.749 5.612 -11.295 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.059 7.035 -12.050 1.00 0.00 H new ATOM 0 HG2 ARG A 91 6.515 6.800 -13.997 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.441 5.531 -13.220 1.00 0.00 H new ATOM 0 HD2 ARG A 91 5.935 4.499 -14.821 1.00 0.00 H new ATOM 0 HD3 ARG A 91 5.400 4.068 -13.209 1.00 0.00 H new ATOM 0 HE ARG A 91 4.079 6.435 -14.348 1.00 0.00 H new ATOM 0 HH11 ARG A 91 3.919 2.907 -13.919 1.00 0.00 H new ATOM 0 HH12 ARG A 91 2.181 2.851 -14.229 1.00 0.00 H new ATOM 0 HH21 ARG A 91 1.880 6.300 -14.776 1.00 0.00 H new ATOM 0 HH22 ARG A 91 1.047 4.744 -14.707 1.00 0.00 H new ATOM 85 N CYS A 92 6.009 9.131 -9.823 1.00 0.00 N ATOM 86 CA CYS A 92 5.254 9.692 -8.698 1.00 0.00 C ATOM 87 C CYS A 92 3.883 9.004 -8.682 1.00 0.00 C ATOM 88 O CYS A 92 3.017 9.372 -9.468 1.00 0.00 O ATOM 89 CB CYS A 92 5.107 11.226 -8.863 1.00 0.00 C ATOM 90 SG CYS A 92 4.726 12.123 -7.322 1.00 0.00 S ATOM 0 H CYS A 92 6.184 9.798 -10.574 1.00 0.00 H new ATOM 0 HA CYS A 92 5.772 9.519 -7.755 1.00 0.00 H new ATOM 0 HB2 CYS A 92 6.032 11.624 -9.280 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.319 11.426 -9.589 1.00 0.00 H new ATOM 95 N ALA A 93 3.702 8.005 -7.797 1.00 0.00 N ATOM 96 CA ALA A 93 2.531 7.096 -7.828 1.00 0.00 C ATOM 97 C ALA A 93 1.202 7.814 -7.485 1.00 0.00 C ATOM 98 O ALA A 93 0.118 7.272 -7.719 1.00 0.00 O ATOM 99 CB ALA A 93 2.794 5.901 -6.899 1.00 0.00 C ATOM 0 H ALA A 93 4.358 7.803 -7.042 1.00 0.00 H new ATOM 0 HA ALA A 93 2.407 6.736 -8.849 1.00 0.00 H new ATOM 0 HB1 ALA A 93 1.936 5.229 -6.918 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.681 5.366 -7.237 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.952 6.259 -5.882 1.00 0.00 H new ATOM 105 N VAL A 94 1.306 9.040 -6.940 1.00 0.00 N ATOM 106 CA VAL A 94 0.144 9.913 -6.687 1.00 0.00 C ATOM 107 C VAL A 94 -0.585 10.275 -8.007 1.00 0.00 C ATOM 108 O VAL A 94 -1.815 10.236 -8.074 1.00 0.00 O ATOM 109 CB VAL A 94 0.581 11.226 -5.937 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.608 12.205 -5.737 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.263 10.895 -4.584 1.00 0.00 C ATOM 0 H VAL A 94 2.196 9.453 -6.663 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.548 9.360 -6.052 1.00 0.00 H new ATOM 0 HB VAL A 94 1.310 11.730 -6.571 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.261 13.097 -5.216 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.014 12.487 -6.708 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.384 11.719 -5.147 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.555 11.821 -4.087 1.00 0.00 H new ATOM 0 HG22 VAL A 94 0.566 10.347 -3.950 1.00 0.00 H new ATOM 0 HG23 VAL A 94 2.148 10.285 -4.762 1.00 0.00 H new ATOM 121 N HIS A 95 0.187 10.621 -9.062 1.00 0.00 N ATOM 122 CA HIS A 95 -0.372 11.068 -10.366 1.00 0.00 C ATOM 123 C HIS A 95 -0.252 9.935 -11.401 1.00 0.00 C ATOM 124 O HIS A 95 -1.133 9.729 -12.233 1.00 0.00 O ATOM 125 CB HIS A 95 0.391 12.318 -10.906 1.00 0.00 C ATOM 126 CG HIS A 95 0.975 13.223 -9.852 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.293 13.735 -8.780 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.240 13.644 -9.713 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.175 14.422 -8.031 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.381 14.386 -8.575 1.00 0.00 N ATOM 0 H HIS A 95 1.207 10.600 -9.038 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.418 11.330 -10.209 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.197 11.978 -11.556 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.292 12.901 -11.524 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -0.701 13.617 -8.585 1.00 0.00 H new ATOM 0 HD2 HIS A 95 3.039 13.426 -10.406 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.932 14.933 -7.111 1.00 0.00 H new ATOM 138 N GLY A 96 0.880 9.213 -11.321 1.00 0.00 N ATOM 139 CA GLY A 96 1.269 8.192 -12.301 1.00 0.00 C ATOM 140 C GLY A 96 2.333 8.693 -13.283 1.00 0.00 C ATOM 141 O GLY A 96 2.802 7.925 -14.110 1.00 0.00 O ATOM 0 H GLY A 96 1.555 9.326 -10.565 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.649 7.316 -11.776 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.388 7.873 -12.857 1.00 0.00 H new ATOM 145 N GLU A 97 2.730 9.984 -13.191 1.00 0.00 N ATOM 146 CA GLU A 97 3.790 10.565 -14.061 1.00 0.00 C ATOM 147 C GLU A 97 5.174 10.085 -13.592 1.00 0.00 C ATOM 148 O GLU A 97 5.323 9.715 -12.428 1.00 0.00 O ATOM 149 CB GLU A 97 3.749 12.118 -14.015 1.00 0.00 C ATOM 150 CG GLU A 97 4.157 12.714 -12.653 1.00 0.00 C ATOM 151 CD GLU A 97 4.071 14.245 -12.595 1.00 0.00 C ATOM 152 OE1 GLU A 97 5.095 14.918 -12.328 1.00 0.00 O ATOM 153 OE2 GLU A 97 2.957 14.770 -12.791 1.00 0.00 O ATOM 0 H GLU A 97 2.334 10.646 -12.524 1.00 0.00 H new ATOM 0 HA GLU A 97 3.610 10.234 -15.084 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.411 12.512 -14.786 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.741 12.452 -14.259 1.00 0.00 H new ATOM 0 HG2 GLU A 97 3.517 12.294 -11.877 1.00 0.00 H new ATOM 0 HG3 GLU A 97 5.178 12.408 -12.424 1.00 0.00 H new ATOM 160 N ARG A 98 6.173 10.114 -14.493 1.00 0.00 N ATOM 161 CA ARG A 98 7.574 9.813 -14.144 1.00 0.00 C ATOM 162 C ARG A 98 8.153 10.983 -13.322 1.00 0.00 C ATOM 163 O ARG A 98 8.099 12.137 -13.761 1.00 0.00 O ATOM 164 CB ARG A 98 8.432 9.559 -15.416 1.00 0.00 C ATOM 165 CG ARG A 98 9.875 9.063 -15.126 1.00 0.00 C ATOM 166 CD ARG A 98 10.696 8.763 -16.395 1.00 0.00 C ATOM 167 NE ARG A 98 11.002 9.977 -17.174 1.00 0.00 N ATOM 168 CZ ARG A 98 10.400 10.364 -18.304 1.00 0.00 C ATOM 169 NH1 ARG A 98 9.413 9.649 -18.837 1.00 0.00 N ATOM 170 NH2 ARG A 98 10.797 11.469 -18.894 1.00 0.00 N ATOM 0 H ARG A 98 6.034 10.345 -15.477 1.00 0.00 H new ATOM 0 HA ARG A 98 7.600 8.901 -13.548 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.926 8.822 -16.040 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.487 10.482 -15.993 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.397 9.817 -14.537 1.00 0.00 H new ATOM 0 HG3 ARG A 98 9.824 8.161 -14.516 1.00 0.00 H new ATOM 0 HD2 ARG A 98 11.628 8.273 -16.113 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.145 8.063 -17.023 1.00 0.00 H new ATOM 0 HE ARG A 98 11.744 10.579 -16.817 1.00 0.00 H new ATOM 0 HH11 ARG A 98 9.103 8.790 -18.383 1.00 0.00 H new ATOM 0 HH12 ARG A 98 8.966 9.960 -19.699 1.00 0.00 H new ATOM 0 HH21 ARG A 98 11.555 12.019 -18.490 1.00 0.00 H new ATOM 0 HH22 ARG A 98 10.347 11.777 -19.756 1.00 0.00 H new ATOM 184 N LEU A 99 8.667 10.677 -12.113 1.00 0.00 N ATOM 185 CA LEU A 99 9.209 11.679 -11.188 1.00 0.00 C ATOM 186 C LEU A 99 10.673 11.985 -11.558 1.00 0.00 C ATOM 187 O LEU A 99 11.442 11.067 -11.867 1.00 0.00 O ATOM 188 CB LEU A 99 9.053 11.193 -9.698 1.00 0.00 C ATOM 189 CG LEU A 99 9.937 9.976 -9.185 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.356 10.403 -8.726 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.232 9.190 -8.055 1.00 0.00 C ATOM 0 H LEU A 99 8.715 9.723 -11.755 1.00 0.00 H new ATOM 0 HA LEU A 99 8.645 12.607 -11.276 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.260 12.045 -9.051 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.007 10.926 -9.547 1.00 0.00 H new ATOM 0 HG LEU A 99 10.057 9.322 -10.049 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.908 9.526 -8.388 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.884 10.865 -9.560 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.274 11.118 -7.907 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.869 8.367 -7.732 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.044 9.855 -7.212 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.286 8.794 -8.423 1.00 0.00 H new ATOM 203 N HIS A 100 11.027 13.281 -11.583 1.00 0.00 N ATOM 204 CA HIS A 100 12.418 13.756 -11.671 1.00 0.00 C ATOM 205 C HIS A 100 12.530 15.060 -10.874 1.00 0.00 C ATOM 206 O HIS A 100 12.154 16.130 -11.369 1.00 0.00 O ATOM 207 CB HIS A 100 12.845 13.985 -13.152 1.00 0.00 C ATOM 208 CG HIS A 100 13.155 12.735 -13.934 1.00 0.00 C ATOM 209 ND1 HIS A 100 14.359 12.076 -13.865 1.00 0.00 N ATOM 210 CD2 HIS A 100 12.389 12.022 -14.797 1.00 0.00 C ATOM 211 CE1 HIS A 100 14.292 11.006 -14.665 1.00 0.00 C ATOM 212 NE2 HIS A 100 13.116 10.929 -15.254 1.00 0.00 N ATOM 0 H HIS A 100 10.345 14.039 -11.542 1.00 0.00 H new ATOM 0 HA HIS A 100 13.086 13.001 -11.257 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.048 14.525 -13.663 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.725 14.629 -13.164 1.00 0.00 H new ATOM 0 HD1 HIS A 100 15.163 12.354 -13.302 1.00 0.00 H new ATOM 0 HD2 HIS A 100 11.376 12.265 -15.083 1.00 0.00 H new ATOM 0 HE1 HIS A 100 15.096 10.299 -14.809 1.00 0.00 H new ATOM 220 N LEU A 101 12.948 14.922 -9.607 1.00 0.00 N ATOM 221 CA LEU A 101 13.298 16.039 -8.698 1.00 0.00 C ATOM 222 C LEU A 101 13.920 15.417 -7.427 1.00 0.00 C ATOM 223 O LEU A 101 13.617 14.270 -7.091 1.00 0.00 O ATOM 224 CB LEU A 101 12.023 16.916 -8.378 1.00 0.00 C ATOM 225 CG LEU A 101 12.214 18.345 -7.762 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.442 18.313 -6.239 1.00 0.00 C ATOM 227 CD2 LEU A 101 13.323 19.130 -8.495 1.00 0.00 C ATOM 0 H LEU A 101 13.057 14.008 -9.168 1.00 0.00 H new ATOM 0 HA LEU A 101 14.018 16.714 -9.160 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.462 17.031 -9.306 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.395 16.345 -7.694 1.00 0.00 H new ATOM 0 HG LEU A 101 11.276 18.879 -7.915 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.568 19.330 -5.868 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.582 17.853 -5.752 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.338 17.733 -6.017 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.430 20.116 -8.043 1.00 0.00 H new ATOM 0 HD22 LEU A 101 14.266 18.589 -8.414 1.00 0.00 H new ATOM 0 HD23 LEU A 101 13.057 19.239 -9.546 1.00 0.00 H new ATOM 239 N PHE A 102 14.776 16.160 -6.729 1.00 0.00 N ATOM 240 CA PHE A 102 15.343 15.760 -5.431 1.00 0.00 C ATOM 241 C PHE A 102 15.475 17.006 -4.565 1.00 0.00 C ATOM 242 O PHE A 102 16.153 17.962 -4.946 1.00 0.00 O ATOM 243 CB PHE A 102 16.719 15.065 -5.598 1.00 0.00 C ATOM 244 CG PHE A 102 17.347 14.580 -4.281 1.00 0.00 C ATOM 245 CD1 PHE A 102 18.276 15.359 -3.580 1.00 0.00 C ATOM 246 CD2 PHE A 102 16.978 13.352 -3.722 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.824 14.923 -2.386 1.00 0.00 C ATOM 248 CE2 PHE A 102 17.531 12.916 -2.529 1.00 0.00 C ATOM 249 CZ PHE A 102 18.446 13.705 -1.855 1.00 0.00 C ATOM 0 H PHE A 102 15.104 17.071 -7.049 1.00 0.00 H new ATOM 0 HA PHE A 102 14.679 15.037 -4.957 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.603 14.213 -6.267 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.407 15.759 -6.081 1.00 0.00 H new ATOM 0 HD1 PHE A 102 18.571 16.319 -3.979 1.00 0.00 H new ATOM 0 HD2 PHE A 102 16.251 12.734 -4.228 1.00 0.00 H new ATOM 0 HE1 PHE A 102 19.548 15.536 -1.869 1.00 0.00 H new ATOM 0 HE2 PHE A 102 17.247 11.956 -2.123 1.00 0.00 H new ATOM 0 HZ PHE A 102 18.863 13.370 -0.917 1.00 0.00 H new ATOM 259 N CYS A 103 14.800 17.005 -3.417 1.00 0.00 N ATOM 260 CA CYS A 103 14.880 18.103 -2.459 1.00 0.00 C ATOM 261 C CYS A 103 16.135 17.926 -1.584 1.00 0.00 C ATOM 262 O CYS A 103 16.327 16.862 -0.986 1.00 0.00 O ATOM 263 CB CYS A 103 13.609 18.147 -1.596 1.00 0.00 C ATOM 264 SG CYS A 103 13.549 19.551 -0.475 1.00 0.00 S ATOM 0 H CYS A 103 14.185 16.245 -3.127 1.00 0.00 H new ATOM 0 HA CYS A 103 14.956 19.050 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.737 18.177 -2.249 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.541 17.227 -1.016 1.00 0.00 H new ATOM 0 HG CYS A 103 12.805 20.485 -0.989 1.00 0.00 H new ATOM 270 N GLU A 104 16.985 18.966 -1.537 1.00 0.00 N ATOM 271 CA GLU A 104 18.260 18.961 -0.786 1.00 0.00 C ATOM 272 C GLU A 104 18.035 18.959 0.739 1.00 0.00 C ATOM 273 O GLU A 104 18.847 18.401 1.484 1.00 0.00 O ATOM 274 CB GLU A 104 19.095 20.199 -1.200 1.00 0.00 C ATOM 275 CG GLU A 104 19.559 20.197 -2.672 1.00 0.00 C ATOM 276 CD GLU A 104 20.660 19.152 -2.945 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.849 19.483 -2.770 1.00 0.00 O ATOM 278 OE2 GLU A 104 20.349 18.000 -3.314 1.00 0.00 O ATOM 0 H GLU A 104 16.808 19.845 -2.023 1.00 0.00 H new ATOM 0 HA GLU A 104 18.796 18.044 -1.032 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.503 21.097 -1.020 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.972 20.261 -0.556 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.704 19.996 -3.318 1.00 0.00 H new ATOM 0 HG3 GLU A 104 19.931 21.188 -2.933 1.00 0.00 H new ATOM 285 N LYS A 105 16.948 19.603 1.193 1.00 0.00 N ATOM 286 CA LYS A 105 16.630 19.719 2.636 1.00 0.00 C ATOM 287 C LYS A 105 15.739 18.556 3.112 1.00 0.00 C ATOM 288 O LYS A 105 15.954 18.004 4.194 1.00 0.00 O ATOM 289 CB LYS A 105 15.969 21.096 2.935 1.00 0.00 C ATOM 290 CG LYS A 105 14.691 21.414 2.125 1.00 0.00 C ATOM 291 CD LYS A 105 14.064 22.802 2.449 1.00 0.00 C ATOM 292 CE LYS A 105 13.317 22.863 3.799 1.00 0.00 C ATOM 293 NZ LYS A 105 14.217 22.734 4.981 1.00 0.00 N ATOM 0 H LYS A 105 16.268 20.055 0.582 1.00 0.00 H new ATOM 0 HA LYS A 105 17.564 19.658 3.195 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.725 21.139 3.996 1.00 0.00 H new ATOM 0 HB3 LYS A 105 16.702 21.880 2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.928 21.373 1.062 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.950 20.638 2.317 1.00 0.00 H new ATOM 0 HD2 LYS A 105 14.854 23.553 2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 105 13.371 23.070 1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 105 12.777 23.808 3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 105 12.573 22.067 3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 13.868 23.340 5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 14.232 21.744 5.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 15.179 23.028 4.718 1.00 0.00 H new ATOM 307 N ASP A 106 14.743 18.186 2.286 1.00 0.00 N ATOM 308 CA ASP A 106 13.762 17.124 2.619 1.00 0.00 C ATOM 309 C ASP A 106 14.376 15.724 2.398 1.00 0.00 C ATOM 310 O ASP A 106 13.997 14.758 3.073 1.00 0.00 O ATOM 311 CB ASP A 106 12.481 17.319 1.772 1.00 0.00 C ATOM 312 CG ASP A 106 11.357 16.296 2.047 1.00 0.00 C ATOM 313 OD1 ASP A 106 11.036 15.486 1.153 1.00 0.00 O ATOM 314 OD2 ASP A 106 10.772 16.322 3.149 1.00 0.00 O ATOM 0 H ASP A 106 14.592 18.610 1.371 1.00 0.00 H new ATOM 0 HA ASP A 106 13.495 17.198 3.673 1.00 0.00 H new ATOM 0 HB2 ASP A 106 12.092 18.321 1.953 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.749 17.267 0.717 1.00 0.00 H new ATOM 319 N GLY A 107 15.338 15.641 1.453 1.00 0.00 N ATOM 320 CA GLY A 107 16.113 14.415 1.212 1.00 0.00 C ATOM 321 C GLY A 107 15.323 13.298 0.551 1.00 0.00 C ATOM 322 O GLY A 107 15.545 12.118 0.839 1.00 0.00 O ATOM 0 H GLY A 107 15.594 16.418 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.971 14.658 0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.505 14.054 2.163 1.00 0.00 H new ATOM 326 N LYS A 108 14.408 13.675 -0.359 1.00 0.00 N ATOM 327 CA LYS A 108 13.525 12.720 -1.070 1.00 0.00 C ATOM 328 C LYS A 108 13.477 13.010 -2.578 1.00 0.00 C ATOM 329 O LYS A 108 13.550 14.172 -3.003 1.00 0.00 O ATOM 330 CB LYS A 108 12.086 12.754 -0.482 1.00 0.00 C ATOM 331 CG LYS A 108 11.955 12.131 0.934 1.00 0.00 C ATOM 332 CD LYS A 108 12.230 10.606 0.951 1.00 0.00 C ATOM 333 CE LYS A 108 11.202 9.813 0.130 1.00 0.00 C ATOM 334 NZ LYS A 108 11.588 8.396 -0.014 1.00 0.00 N ATOM 0 H LYS A 108 14.256 14.648 -0.626 1.00 0.00 H new ATOM 0 HA LYS A 108 13.945 11.725 -0.926 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.748 13.789 -0.442 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.417 12.226 -1.161 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.651 12.628 1.610 1.00 0.00 H new ATOM 0 HG3 LYS A 108 10.951 12.318 1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 108 13.229 10.416 0.558 1.00 0.00 H new ATOM 0 HD3 LYS A 108 12.220 10.250 1.981 1.00 0.00 H new ATOM 0 HE2 LYS A 108 10.226 9.876 0.611 1.00 0.00 H new ATOM 0 HE3 LYS A 108 11.100 10.264 -0.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 10.869 7.895 -0.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 12.507 8.334 -0.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 11.660 7.959 0.927 1.00 0.00 H new ATOM 348 N ALA A 109 13.331 11.925 -3.362 1.00 0.00 N ATOM 349 CA ALA A 109 13.181 11.981 -4.817 1.00 0.00 C ATOM 350 C ALA A 109 11.712 12.287 -5.172 1.00 0.00 C ATOM 351 O ALA A 109 10.841 11.409 -5.109 1.00 0.00 O ATOM 352 CB ALA A 109 13.662 10.657 -5.438 1.00 0.00 C ATOM 0 H ALA A 109 13.315 10.975 -2.991 1.00 0.00 H new ATOM 0 HA ALA A 109 13.796 12.781 -5.229 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.549 10.701 -6.521 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.711 10.498 -5.188 1.00 0.00 H new ATOM 0 HB3 ALA A 109 13.067 9.833 -5.045 1.00 0.00 H new ATOM 358 N LEU A 110 11.451 13.555 -5.498 1.00 0.00 N ATOM 359 CA LEU A 110 10.111 14.069 -5.799 1.00 0.00 C ATOM 360 C LEU A 110 9.895 14.191 -7.319 1.00 0.00 C ATOM 361 O LEU A 110 10.736 13.777 -8.119 1.00 0.00 O ATOM 362 CB LEU A 110 9.931 15.448 -5.106 1.00 0.00 C ATOM 363 CG LEU A 110 10.162 15.471 -3.556 1.00 0.00 C ATOM 364 CD1 LEU A 110 10.025 16.901 -2.982 1.00 0.00 C ATOM 365 CD2 LEU A 110 9.221 14.476 -2.830 1.00 0.00 C ATOM 0 H LEU A 110 12.178 14.267 -5.562 1.00 0.00 H new ATOM 0 HA LEU A 110 9.366 13.371 -5.419 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.619 16.157 -5.567 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.921 15.806 -5.309 1.00 0.00 H new ATOM 0 HG LEU A 110 11.186 15.146 -3.374 1.00 0.00 H new ATOM 0 HD11 LEU A 110 10.192 16.878 -1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.763 17.553 -3.450 1.00 0.00 H new ATOM 0 HD13 LEU A 110 9.024 17.281 -3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 110 9.407 14.517 -1.757 1.00 0.00 H new ATOM 0 HD22 LEU A 110 8.184 14.745 -3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.410 13.466 -3.193 1.00 0.00 H new ATOM 377 N CYS A 111 8.734 14.734 -7.702 1.00 0.00 N ATOM 378 CA CYS A 111 8.452 15.164 -9.081 1.00 0.00 C ATOM 379 C CYS A 111 8.375 16.701 -9.098 1.00 0.00 C ATOM 380 O CYS A 111 8.344 17.327 -8.025 1.00 0.00 O ATOM 381 CB CYS A 111 7.107 14.584 -9.570 1.00 0.00 C ATOM 382 SG CYS A 111 5.664 15.501 -8.941 1.00 0.00 S ATOM 0 H CYS A 111 7.956 14.890 -7.061 1.00 0.00 H new ATOM 0 HA CYS A 111 9.242 14.806 -9.741 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.089 14.593 -10.660 1.00 0.00 H new ATOM 0 HB3 CYS A 111 7.032 13.542 -9.258 1.00 0.00 H new ATOM 387 N TRP A 112 8.312 17.303 -10.305 1.00 0.00 N ATOM 388 CA TRP A 112 8.120 18.767 -10.465 1.00 0.00 C ATOM 389 C TRP A 112 6.819 19.255 -9.766 1.00 0.00 C ATOM 390 O TRP A 112 6.847 20.235 -9.027 1.00 0.00 O ATOM 391 CB TRP A 112 8.089 19.155 -11.968 1.00 0.00 C ATOM 392 CG TRP A 112 7.888 20.648 -12.215 1.00 0.00 C ATOM 393 CD1 TRP A 112 8.843 21.618 -12.146 1.00 0.00 C ATOM 394 CD2 TRP A 112 6.657 21.338 -12.518 1.00 0.00 C ATOM 395 NE1 TRP A 112 8.297 22.849 -12.415 1.00 0.00 N ATOM 396 CE2 TRP A 112 6.961 22.706 -12.634 1.00 0.00 C ATOM 397 CE3 TRP A 112 5.333 20.924 -12.696 1.00 0.00 C ATOM 398 CZ2 TRP A 112 5.993 23.664 -12.927 1.00 0.00 C ATOM 399 CZ3 TRP A 112 4.370 21.873 -12.980 1.00 0.00 C ATOM 400 CH2 TRP A 112 4.704 23.230 -13.097 1.00 0.00 C ATOM 0 H TRP A 112 8.391 16.798 -11.188 1.00 0.00 H new ATOM 0 HA TRP A 112 8.967 19.259 -9.986 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.023 18.842 -12.434 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.287 18.604 -12.459 1.00 0.00 H new ATOM 0 HD1 TRP A 112 9.883 21.443 -11.913 1.00 0.00 H new ATOM 0 HE1 TRP A 112 8.810 23.730 -12.446 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.068 19.880 -12.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 6.249 24.709 -13.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 3.344 21.565 -13.114 1.00 0.00 H new ATOM 0 HH2 TRP A 112 3.930 23.948 -13.326 1.00 0.00 H new ATOM 411 N VAL A 113 5.706 18.528 -10.002 1.00 0.00 N ATOM 412 CA VAL A 113 4.352 18.892 -9.496 1.00 0.00 C ATOM 413 C VAL A 113 4.327 19.077 -7.960 1.00 0.00 C ATOM 414 O VAL A 113 3.842 20.093 -7.469 1.00 0.00 O ATOM 415 CB VAL A 113 3.282 17.824 -9.955 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.888 18.070 -9.314 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.186 17.808 -11.501 1.00 0.00 C ATOM 0 H VAL A 113 5.714 17.668 -10.550 1.00 0.00 H new ATOM 0 HA VAL A 113 4.093 19.856 -9.933 1.00 0.00 H new ATOM 0 HB VAL A 113 3.616 16.847 -9.605 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.189 17.310 -9.661 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.972 18.017 -8.229 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.524 19.056 -9.602 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.447 17.070 -11.812 1.00 0.00 H new ATOM 0 HG22 VAL A 113 2.887 18.794 -11.857 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.157 17.549 -11.923 1.00 0.00 H new ATOM 427 N CYS A 114 4.914 18.115 -7.225 1.00 0.00 N ATOM 428 CA CYS A 114 4.939 18.147 -5.742 1.00 0.00 C ATOM 429 C CYS A 114 5.985 19.152 -5.214 1.00 0.00 C ATOM 430 O CYS A 114 5.897 19.585 -4.061 1.00 0.00 O ATOM 431 CB CYS A 114 5.199 16.741 -5.157 1.00 0.00 C ATOM 432 SG CYS A 114 3.897 15.514 -5.532 1.00 0.00 S ATOM 0 H CYS A 114 5.379 17.303 -7.630 1.00 0.00 H new ATOM 0 HA CYS A 114 3.955 18.480 -5.411 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.150 16.372 -5.540 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.302 16.824 -4.075 1.00 0.00 H new ATOM 437 N ALA A 115 6.967 19.527 -6.063 1.00 0.00 N ATOM 438 CA ALA A 115 8.002 20.513 -5.701 1.00 0.00 C ATOM 439 C ALA A 115 7.464 21.945 -5.862 1.00 0.00 C ATOM 440 O ALA A 115 7.804 22.850 -5.095 1.00 0.00 O ATOM 441 CB ALA A 115 9.239 20.307 -6.584 1.00 0.00 C ATOM 0 H ALA A 115 7.062 19.157 -7.009 1.00 0.00 H new ATOM 0 HA ALA A 115 8.278 20.369 -4.657 1.00 0.00 H new ATOM 0 HB1 ALA A 115 10.003 21.036 -6.316 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.629 19.300 -6.434 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.965 20.438 -7.631 1.00 0.00 H new ATOM 447 N GLN A 116 6.599 22.114 -6.877 1.00 0.00 N ATOM 448 CA GLN A 116 6.110 23.426 -7.335 1.00 0.00 C ATOM 449 C GLN A 116 4.604 23.575 -7.088 1.00 0.00 C ATOM 450 O GLN A 116 3.959 24.464 -7.656 1.00 0.00 O ATOM 451 CB GLN A 116 6.462 23.606 -8.840 1.00 0.00 C ATOM 452 CG GLN A 116 7.968 23.430 -9.147 1.00 0.00 C ATOM 453 CD GLN A 116 8.889 24.403 -8.404 1.00 0.00 C ATOM 454 OE1 GLN A 116 10.005 24.049 -8.027 1.00 0.00 O ATOM 455 NE2 GLN A 116 8.467 25.644 -8.237 1.00 0.00 N ATOM 0 H GLN A 116 6.215 21.333 -7.409 1.00 0.00 H new ATOM 0 HA GLN A 116 6.601 24.212 -6.761 1.00 0.00 H new ATOM 0 HB2 GLN A 116 5.893 22.885 -9.427 1.00 0.00 H new ATOM 0 HB3 GLN A 116 6.147 24.598 -9.162 1.00 0.00 H new ATOM 0 HG2 GLN A 116 8.260 22.410 -8.895 1.00 0.00 H new ATOM 0 HG3 GLN A 116 8.123 23.551 -10.219 1.00 0.00 H new ATOM 0 HE21 GLN A 116 7.537 25.914 -8.558 1.00 0.00 H new ATOM 0 HE22 GLN A 116 9.071 26.332 -7.787 1.00 0.00 H new ATOM 464 N SER A 117 4.059 22.720 -6.210 1.00 0.00 N ATOM 465 CA SER A 117 2.654 22.783 -5.785 1.00 0.00 C ATOM 466 C SER A 117 2.422 24.012 -4.888 1.00 0.00 C ATOM 467 O SER A 117 3.389 24.624 -4.401 1.00 0.00 O ATOM 468 CB SER A 117 2.285 21.483 -5.046 1.00 0.00 C ATOM 469 OG SER A 117 0.934 21.469 -4.649 1.00 0.00 O ATOM 0 H SER A 117 4.584 21.962 -5.773 1.00 0.00 H new ATOM 0 HA SER A 117 2.013 22.883 -6.661 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.482 20.629 -5.694 1.00 0.00 H new ATOM 0 HB3 SER A 117 2.922 21.371 -4.169 1.00 0.00 H new ATOM 0 HG SER A 117 0.738 20.628 -4.185 1.00 0.00 H new ATOM 475 N ARG A 118 1.143 24.365 -4.676 1.00 0.00 N ATOM 476 CA ARG A 118 0.759 25.514 -3.830 1.00 0.00 C ATOM 477 C ARG A 118 1.271 25.294 -2.392 1.00 0.00 C ATOM 478 O ARG A 118 1.227 24.159 -1.894 1.00 0.00 O ATOM 479 CB ARG A 118 -0.782 25.708 -3.828 1.00 0.00 C ATOM 480 CG ARG A 118 -1.280 26.995 -3.111 1.00 0.00 C ATOM 481 CD ARG A 118 -2.816 27.081 -3.063 1.00 0.00 C ATOM 482 NE ARG A 118 -3.401 25.994 -2.259 1.00 0.00 N ATOM 483 CZ ARG A 118 -4.399 25.193 -2.629 1.00 0.00 C ATOM 484 NH1 ARG A 118 -4.917 25.254 -3.838 1.00 0.00 N ATOM 485 NH2 ARG A 118 -4.855 24.307 -1.789 1.00 0.00 N ATOM 0 H ARG A 118 0.350 23.868 -5.081 1.00 0.00 H new ATOM 0 HA ARG A 118 1.213 26.416 -4.240 1.00 0.00 H new ATOM 0 HB2 ARG A 118 -1.132 25.726 -4.860 1.00 0.00 H new ATOM 0 HB3 ARG A 118 -1.242 24.843 -3.350 1.00 0.00 H new ATOM 0 HG2 ARG A 118 -0.885 27.018 -2.095 1.00 0.00 H new ATOM 0 HG3 ARG A 118 -0.885 27.871 -3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 118 -3.113 28.043 -2.645 1.00 0.00 H new ATOM 0 HD3 ARG A 118 -3.214 27.038 -4.077 1.00 0.00 H new ATOM 0 HE ARG A 118 -3.005 25.840 -1.332 1.00 0.00 H new ATOM 0 HH11 ARG A 118 -4.554 25.925 -4.515 1.00 0.00 H new ATOM 0 HH12 ARG A 118 -5.681 24.630 -4.098 1.00 0.00 H new ATOM 0 HH21 ARG A 118 -4.448 24.231 -0.857 1.00 0.00 H new ATOM 0 HH22 ARG A 118 -5.619 23.690 -2.064 1.00 0.00 H new ATOM 499 N LYS A 119 1.792 26.378 -1.766 1.00 0.00 N ATOM 500 CA LYS A 119 2.429 26.372 -0.410 1.00 0.00 C ATOM 501 C LYS A 119 3.892 25.864 -0.488 1.00 0.00 C ATOM 502 O LYS A 119 4.777 26.420 0.183 1.00 0.00 O ATOM 503 CB LYS A 119 1.536 25.618 0.653 1.00 0.00 C ATOM 504 CG LYS A 119 2.085 25.469 2.110 1.00 0.00 C ATOM 505 CD LYS A 119 3.077 24.281 2.299 1.00 0.00 C ATOM 506 CE LYS A 119 2.489 22.917 1.879 1.00 0.00 C ATOM 507 NZ LYS A 119 3.459 21.811 2.070 1.00 0.00 N ATOM 0 H LYS A 119 1.785 27.305 -2.192 1.00 0.00 H new ATOM 0 HA LYS A 119 2.489 27.398 -0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 119 0.578 26.136 0.710 1.00 0.00 H new ATOM 0 HB3 LYS A 119 1.335 24.618 0.269 1.00 0.00 H new ATOM 0 HG2 LYS A 119 2.585 26.395 2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 119 1.245 25.338 2.792 1.00 0.00 H new ATOM 0 HD2 LYS A 119 3.978 24.474 1.717 1.00 0.00 H new ATOM 0 HD3 LYS A 119 3.378 24.232 3.346 1.00 0.00 H new ATOM 0 HE2 LYS A 119 1.590 22.715 2.461 1.00 0.00 H new ATOM 0 HE3 LYS A 119 2.188 22.959 0.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 3.581 21.297 1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 4.374 22.201 2.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 3.103 21.159 2.797 1.00 0.00 H new ATOM 521 N HIS A 120 4.139 24.814 -1.300 1.00 0.00 N ATOM 522 CA HIS A 120 5.502 24.279 -1.565 1.00 0.00 C ATOM 523 C HIS A 120 6.323 25.345 -2.315 1.00 0.00 C ATOM 524 O HIS A 120 6.119 25.570 -3.514 1.00 0.00 O ATOM 525 CB HIS A 120 5.428 22.965 -2.396 1.00 0.00 C ATOM 526 CG HIS A 120 4.572 21.904 -1.776 1.00 0.00 C ATOM 527 ND1 HIS A 120 3.196 21.912 -1.826 1.00 0.00 N ATOM 528 CD2 HIS A 120 4.914 20.793 -1.073 1.00 0.00 C ATOM 529 CE1 HIS A 120 2.755 20.836 -1.171 1.00 0.00 C ATOM 530 NE2 HIS A 120 3.755 20.121 -0.693 1.00 0.00 N ATOM 0 H HIS A 120 3.402 24.310 -1.793 1.00 0.00 H new ATOM 0 HA HIS A 120 5.986 24.046 -0.617 1.00 0.00 H new ATOM 0 HB2 HIS A 120 5.042 23.196 -3.389 1.00 0.00 H new ATOM 0 HB3 HIS A 120 6.436 22.573 -2.529 1.00 0.00 H new ATOM 0 HD1 HIS A 120 2.616 22.616 -2.283 1.00 0.00 H new ATOM 0 HD2 HIS A 120 5.923 20.481 -0.845 1.00 0.00 H new ATOM 0 HE1 HIS A 120 1.712 20.583 -1.048 1.00 0.00 H new ATOM 538 N ARG A 121 7.188 26.049 -1.569 1.00 0.00 N ATOM 539 CA ARG A 121 7.928 27.226 -2.067 1.00 0.00 C ATOM 540 C ARG A 121 9.224 26.807 -2.792 1.00 0.00 C ATOM 541 O ARG A 121 9.755 25.710 -2.552 1.00 0.00 O ATOM 542 CB ARG A 121 8.230 28.194 -0.882 1.00 0.00 C ATOM 543 CG ARG A 121 9.187 27.633 0.199 1.00 0.00 C ATOM 544 CD ARG A 121 9.233 28.493 1.477 1.00 0.00 C ATOM 545 NE ARG A 121 9.645 29.883 1.228 1.00 0.00 N ATOM 546 CZ ARG A 121 9.558 30.888 2.117 1.00 0.00 C ATOM 547 NH1 ARG A 121 9.106 30.671 3.345 1.00 0.00 N ATOM 548 NH2 ARG A 121 9.956 32.101 1.784 1.00 0.00 N ATOM 0 H ARG A 121 7.397 25.819 -0.598 1.00 0.00 H new ATOM 0 HA ARG A 121 7.308 27.747 -2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 121 8.659 29.112 -1.284 1.00 0.00 H new ATOM 0 HB3 ARG A 121 7.288 28.465 -0.405 1.00 0.00 H new ATOM 0 HG2 ARG A 121 8.876 26.622 0.461 1.00 0.00 H new ATOM 0 HG3 ARG A 121 10.192 27.559 -0.218 1.00 0.00 H new ATOM 0 HD2 ARG A 121 8.248 28.491 1.943 1.00 0.00 H new ATOM 0 HD3 ARG A 121 9.923 28.039 2.188 1.00 0.00 H new ATOM 0 HE ARG A 121 10.027 30.102 0.308 1.00 0.00 H new ATOM 0 HH11 ARG A 121 8.819 29.733 3.625 1.00 0.00 H new ATOM 0 HH12 ARG A 121 9.045 31.442 4.010 1.00 0.00 H new ATOM 0 HH21 ARG A 121 10.330 32.277 0.852 1.00 0.00 H new ATOM 0 HH22 ARG A 121 9.890 32.863 2.459 1.00 0.00 H new ATOM 562 N ASP A 122 9.726 27.691 -3.677 1.00 0.00 N ATOM 563 CA ASP A 122 10.994 27.480 -4.398 1.00 0.00 C ATOM 564 C ASP A 122 12.171 27.608 -3.425 1.00 0.00 C ATOM 565 O ASP A 122 12.520 28.713 -2.996 1.00 0.00 O ATOM 566 CB ASP A 122 11.138 28.491 -5.569 1.00 0.00 C ATOM 567 CG ASP A 122 10.248 28.151 -6.770 1.00 0.00 C ATOM 568 OD1 ASP A 122 10.758 27.600 -7.775 1.00 0.00 O ATOM 569 OD2 ASP A 122 9.025 28.396 -6.706 1.00 0.00 O ATOM 0 H ASP A 122 9.264 28.570 -3.911 1.00 0.00 H new ATOM 0 HA ASP A 122 10.994 26.476 -4.822 1.00 0.00 H new ATOM 0 HB2 ASP A 122 10.889 29.490 -5.211 1.00 0.00 H new ATOM 0 HB3 ASP A 122 12.179 28.518 -5.892 1.00 0.00 H new ATOM 574 N HIS A 123 12.719 26.456 -3.033 1.00 0.00 N ATOM 575 CA HIS A 123 13.943 26.347 -2.223 1.00 0.00 C ATOM 576 C HIS A 123 14.966 25.473 -2.989 1.00 0.00 C ATOM 577 O HIS A 123 14.878 25.356 -4.224 1.00 0.00 O ATOM 578 CB HIS A 123 13.591 25.784 -0.808 1.00 0.00 C ATOM 579 CG HIS A 123 12.791 24.506 -0.798 1.00 0.00 C ATOM 580 ND1 HIS A 123 11.442 24.461 -0.532 1.00 0.00 N ATOM 581 CD2 HIS A 123 13.176 23.215 -0.976 1.00 0.00 C ATOM 582 CE1 HIS A 123 11.061 23.184 -0.548 1.00 0.00 C ATOM 583 NE2 HIS A 123 12.077 22.388 -0.810 1.00 0.00 N ATOM 0 H HIS A 123 12.318 25.550 -3.273 1.00 0.00 H new ATOM 0 HA HIS A 123 14.398 27.324 -2.062 1.00 0.00 H new ATOM 0 HB2 HIS A 123 14.519 25.615 -0.262 1.00 0.00 H new ATOM 0 HB3 HIS A 123 13.034 26.545 -0.262 1.00 0.00 H new ATOM 0 HD1 HIS A 123 10.839 25.264 -0.354 1.00 0.00 H new ATOM 0 HD2 HIS A 123 14.178 22.886 -1.209 1.00 0.00 H new ATOM 0 HE1 HIS A 123 10.051 22.846 -0.369 1.00 0.00 H new ATOM 591 N ALA A 124 15.943 24.881 -2.271 1.00 0.00 N ATOM 592 CA ALA A 124 16.967 24.004 -2.872 1.00 0.00 C ATOM 593 C ALA A 124 16.334 22.697 -3.417 1.00 0.00 C ATOM 594 O ALA A 124 16.174 21.704 -2.690 1.00 0.00 O ATOM 595 CB ALA A 124 18.071 23.709 -1.843 1.00 0.00 C ATOM 0 H ALA A 124 16.043 24.997 -1.263 1.00 0.00 H new ATOM 0 HA ALA A 124 17.416 24.520 -3.721 1.00 0.00 H new ATOM 0 HB1 ALA A 124 18.824 23.061 -2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 124 18.536 24.644 -1.531 1.00 0.00 H new ATOM 0 HB3 ALA A 124 17.636 23.212 -0.975 1.00 0.00 H new ATOM 601 N MET A 125 15.915 22.763 -4.696 1.00 0.00 N ATOM 602 CA MET A 125 15.335 21.640 -5.458 1.00 0.00 C ATOM 603 C MET A 125 16.209 21.394 -6.700 1.00 0.00 C ATOM 604 O MET A 125 16.360 22.290 -7.528 1.00 0.00 O ATOM 605 CB MET A 125 13.877 21.975 -5.900 1.00 0.00 C ATOM 606 CG MET A 125 12.850 22.078 -4.761 1.00 0.00 C ATOM 607 SD MET A 125 12.738 20.548 -3.800 1.00 0.00 S ATOM 608 CE MET A 125 11.031 20.557 -3.249 1.00 0.00 C ATOM 0 H MET A 125 15.972 23.622 -5.242 1.00 0.00 H new ATOM 0 HA MET A 125 15.306 20.749 -4.831 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.888 22.920 -6.443 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.543 21.209 -6.600 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.124 22.901 -4.100 1.00 0.00 H new ATOM 0 HG3 MET A 125 11.871 22.316 -5.177 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.977 20.189 -2.225 1.00 0.00 H new ATOM 0 HE2 MET A 125 10.641 21.574 -3.290 1.00 0.00 H new ATOM 0 HE3 MET A 125 10.436 19.914 -3.897 1.00 0.00 H new ATOM 618 N VAL A 126 16.785 20.188 -6.827 1.00 0.00 N ATOM 619 CA VAL A 126 17.719 19.831 -7.929 1.00 0.00 C ATOM 620 C VAL A 126 17.140 18.682 -8.791 1.00 0.00 C ATOM 621 O VAL A 126 16.461 17.810 -8.250 1.00 0.00 O ATOM 622 CB VAL A 126 19.140 19.436 -7.354 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.786 20.634 -6.612 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.071 18.186 -6.436 1.00 0.00 C ATOM 0 H VAL A 126 16.621 19.424 -6.171 1.00 0.00 H new ATOM 0 HA VAL A 126 17.840 20.707 -8.567 1.00 0.00 H new ATOM 0 HB VAL A 126 19.771 19.175 -8.203 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.762 20.339 -6.225 1.00 0.00 H new ATOM 0 HG12 VAL A 126 19.906 21.468 -7.303 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.145 20.938 -5.785 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.069 17.952 -6.065 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.409 18.389 -5.594 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.687 17.338 -7.004 1.00 0.00 H new ATOM 634 N PRO A 127 17.392 18.657 -10.144 1.00 0.00 N ATOM 635 CA PRO A 127 16.841 17.612 -11.049 1.00 0.00 C ATOM 636 C PRO A 127 17.482 16.220 -10.841 1.00 0.00 C ATOM 637 O PRO A 127 18.640 16.107 -10.412 1.00 0.00 O ATOM 638 CB PRO A 127 17.167 18.163 -12.468 1.00 0.00 C ATOM 639 CG PRO A 127 18.397 18.995 -12.267 1.00 0.00 C ATOM 640 CD PRO A 127 18.220 19.646 -10.906 1.00 0.00 C ATOM 0 HA PRO A 127 15.779 17.445 -10.869 1.00 0.00 H new ATOM 0 HB2 PRO A 127 17.345 17.355 -13.178 1.00 0.00 H new ATOM 0 HB3 PRO A 127 16.344 18.758 -12.863 1.00 0.00 H new ATOM 0 HG2 PRO A 127 19.297 18.381 -12.295 1.00 0.00 H new ATOM 0 HG3 PRO A 127 18.498 19.745 -13.052 1.00 0.00 H new ATOM 0 HD2 PRO A 127 19.179 19.824 -10.420 1.00 0.00 H new ATOM 0 HD3 PRO A 127 17.719 20.611 -10.986 1.00 0.00 H new ATOM 648 N LEU A 128 16.701 15.170 -11.139 1.00 0.00 N ATOM 649 CA LEU A 128 17.200 13.793 -11.238 1.00 0.00 C ATOM 650 C LEU A 128 17.531 13.505 -12.704 1.00 0.00 C ATOM 651 O LEU A 128 16.745 13.843 -13.592 1.00 0.00 O ATOM 652 CB LEU A 128 16.153 12.762 -10.724 1.00 0.00 C ATOM 653 CG LEU A 128 15.856 12.782 -9.196 1.00 0.00 C ATOM 654 CD1 LEU A 128 14.754 11.765 -8.842 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.141 12.531 -8.359 1.00 0.00 C ATOM 0 H LEU A 128 15.701 15.255 -11.319 1.00 0.00 H new ATOM 0 HA LEU A 128 18.088 13.695 -10.613 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.217 12.931 -11.256 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.497 11.763 -10.992 1.00 0.00 H new ATOM 0 HG LEU A 128 15.495 13.778 -8.941 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.562 11.795 -7.769 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.841 12.016 -9.381 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.079 10.764 -9.124 1.00 0.00 H new ATOM 0 HD21 LEU A 128 16.894 12.552 -7.298 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.558 11.557 -8.615 1.00 0.00 H new ATOM 0 HD23 LEU A 128 17.874 13.308 -8.576 1.00 0.00 H new ATOM 667 N GLU A 129 18.698 12.905 -12.942 1.00 0.00 N ATOM 668 CA GLU A 129 19.118 12.408 -14.269 1.00 0.00 C ATOM 669 C GLU A 129 19.703 10.993 -14.106 1.00 0.00 C ATOM 670 O GLU A 129 20.003 10.557 -12.982 1.00 0.00 O ATOM 671 CB GLU A 129 20.140 13.384 -14.953 1.00 0.00 C ATOM 672 CG GLU A 129 21.555 13.466 -14.314 1.00 0.00 C ATOM 673 CD GLU A 129 21.553 13.947 -12.851 1.00 0.00 C ATOM 674 OE1 GLU A 129 21.731 13.122 -11.934 1.00 0.00 O ATOM 675 OE2 GLU A 129 21.334 15.152 -12.616 1.00 0.00 O ATOM 0 H GLU A 129 19.394 12.744 -12.213 1.00 0.00 H new ATOM 0 HA GLU A 129 18.251 12.363 -14.928 1.00 0.00 H new ATOM 0 HB2 GLU A 129 20.253 13.084 -15.995 1.00 0.00 H new ATOM 0 HB3 GLU A 129 19.708 14.385 -14.954 1.00 0.00 H new ATOM 0 HG2 GLU A 129 22.022 12.482 -14.362 1.00 0.00 H new ATOM 0 HG3 GLU A 129 22.172 14.141 -14.907 1.00 0.00 H new ATOM 682 N GLU A 130 19.867 10.277 -15.224 1.00 0.00 N ATOM 683 CA GLU A 130 20.325 8.877 -15.224 1.00 0.00 C ATOM 684 C GLU A 130 21.368 8.677 -16.348 1.00 0.00 C ATOM 685 CB GLU A 130 19.100 7.910 -15.328 1.00 0.00 C ATOM 686 CG GLU A 130 18.062 8.277 -16.417 1.00 0.00 C ATOM 687 CD GLU A 130 16.842 7.349 -16.423 1.00 0.00 C ATOM 688 OE1 GLU A 130 16.958 6.208 -16.934 1.00 0.00 O ATOM 689 OE2 GLU A 130 15.779 7.732 -15.899 1.00 0.00 O ATOM 0 H GLU A 130 19.687 10.649 -16.156 1.00 0.00 H new ATOM 0 HA GLU A 130 20.822 8.637 -14.284 1.00 0.00 H new ATOM 0 HB2 GLU A 130 19.468 6.903 -15.524 1.00 0.00 H new ATOM 0 HB3 GLU A 130 18.596 7.883 -14.362 1.00 0.00 H new ATOM 0 HG2 GLU A 130 17.729 9.303 -16.262 1.00 0.00 H new ATOM 0 HG3 GLU A 130 18.542 8.242 -17.395 1.00 0.00 H new TER 696 GLU A 130 HETATM 697 ZN ZN A 201 4.159 14.381 -7.565 1.00 0.00 ZN