USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 390 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 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 20 LYS NZ :NH3+ -170:sc= -0.0119 (180deg=-0.231) USER MOD Set 1.2: A 54 THR OG1 : rot -170:sc= -0.0352 USER MOD Single : A 1 GLY N :NH3+ 135:sc= 0.0348 (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= -0.112 USER MOD Single : A 6 SER OG : rot -82:sc= 0.125 USER MOD Single : A 10 LYS NZ :NH3+ -175:sc= -0.145 (180deg=-0.174) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.476 USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= -0.0116 (180deg=-0.107) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -3.82! C(o=-3.8!,f=-3!) USER MOD Single : A 26 CYS SG : rot 180:sc= -0.177 USER MOD Single : A 27 SER OG : rot 55:sc= 0.0123 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -2.2! C(o=-2.2!,f=-6.1!) USER MOD Single : A 31 THR OG1 : rot -142:sc= 0.0338 USER MOD Single : A 40 SER OG : rot 180:sc= -0.161 USER MOD Single : A 42 MET CE :methyl 175:sc= -7.79! (180deg=-7.93!) USER MOD Single : A 47 SER OG : rot -52:sc= 0.027 USER MOD Single : A 48 SER OG : rot -41:sc= 0.442 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 139:sc= 0.603 (180deg=-0.287) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -113:sc= 0 (180deg=-0.334) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -58.693 11.464 -2.298 1.00 0.00 N ATOM 2 CA GLY A 1 -57.481 10.782 -1.884 1.00 0.00 C ATOM 3 C GLY A 1 -56.240 11.359 -2.537 1.00 0.00 C ATOM 4 O GLY A 1 -56.302 11.883 -3.648 1.00 0.00 O ATOM 0 H1 GLY A 1 -59.428 10.762 -2.519 1.00 0.00 H new ATOM 0 H2 GLY A 1 -59.024 12.081 -1.529 1.00 0.00 H new ATOM 0 H3 GLY A 1 -58.497 12.038 -3.143 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -57.382 10.848 -0.801 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -57.560 9.724 -2.133 1.00 0.00 H new ATOM 8 N SER A 2 -55.109 11.263 -1.844 1.00 0.00 N ATOM 9 CA SER A 2 -53.849 11.784 -2.361 1.00 0.00 C ATOM 10 C SER A 2 -52.710 10.803 -2.105 1.00 0.00 C ATOM 11 O SER A 2 -51.888 11.008 -1.213 1.00 0.00 O ATOM 12 CB SER A 2 -53.529 13.134 -1.718 1.00 0.00 C ATOM 13 OG SER A 2 -52.836 13.978 -2.620 1.00 0.00 O ATOM 0 H SER A 2 -55.040 10.829 -0.923 1.00 0.00 H new ATOM 0 HA SER A 2 -53.954 11.918 -3.438 1.00 0.00 H new ATOM 0 HB2 SER A 2 -54.453 13.617 -1.400 1.00 0.00 H new ATOM 0 HB3 SER A 2 -52.926 12.980 -0.823 1.00 0.00 H new ATOM 0 HG SER A 2 -52.645 14.835 -2.185 1.00 0.00 H new ATOM 18 N SER A 3 -52.668 9.735 -2.897 1.00 0.00 N ATOM 19 CA SER A 3 -51.632 8.718 -2.754 1.00 0.00 C ATOM 20 C SER A 3 -50.629 8.802 -3.900 1.00 0.00 C ATOM 21 O SER A 3 -50.735 8.075 -4.887 1.00 0.00 O ATOM 22 CB SER A 3 -52.259 7.324 -2.711 1.00 0.00 C ATOM 23 OG SER A 3 -51.479 6.438 -1.927 1.00 0.00 O ATOM 0 H SER A 3 -53.339 9.552 -3.643 1.00 0.00 H new ATOM 0 HA SER A 3 -51.105 8.900 -1.818 1.00 0.00 H new ATOM 0 HB2 SER A 3 -53.266 7.388 -2.300 1.00 0.00 H new ATOM 0 HB3 SER A 3 -52.352 6.932 -3.724 1.00 0.00 H new ATOM 0 HG SER A 3 -51.902 5.554 -1.914 1.00 0.00 H new ATOM 28 N GLY A 4 -49.653 9.694 -3.761 1.00 0.00 N ATOM 29 CA GLY A 4 -48.644 9.858 -4.791 1.00 0.00 C ATOM 30 C GLY A 4 -48.093 11.269 -4.844 1.00 0.00 C ATOM 31 O GLY A 4 -48.776 12.193 -5.287 1.00 0.00 O ATOM 0 H GLY A 4 -49.543 10.306 -2.953 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -47.827 9.159 -4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -49.073 9.602 -5.760 1.00 0.00 H new ATOM 35 N SER A 5 -46.854 11.437 -4.392 1.00 0.00 N ATOM 36 CA SER A 5 -46.214 12.746 -4.385 1.00 0.00 C ATOM 37 C SER A 5 -44.749 12.637 -4.797 1.00 0.00 C ATOM 38 O SER A 5 -44.212 11.539 -4.935 1.00 0.00 O ATOM 39 CB SER A 5 -46.319 13.382 -2.997 1.00 0.00 C ATOM 40 OG SER A 5 -45.035 13.612 -2.442 1.00 0.00 O ATOM 0 H SER A 5 -46.274 10.682 -4.026 1.00 0.00 H new ATOM 0 HA SER A 5 -46.730 13.379 -5.107 1.00 0.00 H new ATOM 0 HB2 SER A 5 -46.863 14.324 -3.066 1.00 0.00 H new ATOM 0 HB3 SER A 5 -46.892 12.730 -2.337 1.00 0.00 H new ATOM 0 HG SER A 5 -45.130 14.020 -1.556 1.00 0.00 H new ATOM 45 N SER A 6 -44.108 13.785 -4.991 1.00 0.00 N ATOM 46 CA SER A 6 -42.706 13.820 -5.391 1.00 0.00 C ATOM 47 C SER A 6 -41.838 13.059 -4.395 1.00 0.00 C ATOM 48 O SER A 6 -41.401 13.611 -3.387 1.00 0.00 O ATOM 49 CB SER A 6 -42.223 15.268 -5.506 1.00 0.00 C ATOM 50 OG SER A 6 -40.814 15.345 -5.380 1.00 0.00 O ATOM 0 H SER A 6 -44.537 14.703 -4.878 1.00 0.00 H new ATOM 0 HA SER A 6 -42.619 13.337 -6.364 1.00 0.00 H new ATOM 0 HB2 SER A 6 -42.529 15.682 -6.467 1.00 0.00 H new ATOM 0 HB3 SER A 6 -42.694 15.875 -4.733 1.00 0.00 H new ATOM 0 HG SER A 6 -40.570 15.342 -4.431 1.00 0.00 H new ATOM 55 N GLY A 7 -41.593 11.785 -4.687 1.00 0.00 N ATOM 56 CA GLY A 7 -40.777 10.967 -3.807 1.00 0.00 C ATOM 57 C GLY A 7 -39.310 11.341 -3.863 1.00 0.00 C ATOM 58 O GLY A 7 -38.710 11.372 -4.938 1.00 0.00 O ATOM 0 H GLY A 7 -41.944 11.305 -5.516 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -41.136 11.071 -2.783 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -40.892 9.918 -4.081 1.00 0.00 H new ATOM 62 N PHE A 8 -38.730 11.626 -2.702 1.00 0.00 N ATOM 63 CA PHE A 8 -37.323 12.003 -2.623 1.00 0.00 C ATOM 64 C PHE A 8 -36.510 10.925 -1.912 1.00 0.00 C ATOM 65 O PHE A 8 -36.864 10.486 -0.817 1.00 0.00 O ATOM 66 CB PHE A 8 -37.171 13.338 -1.890 1.00 0.00 C ATOM 67 CG PHE A 8 -37.171 14.528 -2.807 1.00 0.00 C ATOM 68 CD1 PHE A 8 -37.747 14.450 -4.065 1.00 0.00 C ATOM 69 CD2 PHE A 8 -36.596 15.725 -2.411 1.00 0.00 C ATOM 70 CE1 PHE A 8 -37.749 15.543 -4.911 1.00 0.00 C ATOM 71 CE2 PHE A 8 -36.595 16.821 -3.252 1.00 0.00 C ATOM 72 CZ PHE A 8 -37.172 16.730 -4.504 1.00 0.00 C ATOM 0 H PHE A 8 -39.212 11.603 -1.803 1.00 0.00 H new ATOM 0 HA PHE A 8 -36.944 12.109 -3.639 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -37.983 13.443 -1.171 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -36.241 13.327 -1.321 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -38.200 13.524 -4.388 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -36.143 15.802 -1.433 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -38.201 15.469 -5.889 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -36.144 17.748 -2.931 1.00 0.00 H new ATOM 0 HZ PHE A 8 -37.172 17.585 -5.163 1.00 0.00 H new ATOM 81 N VAL A 9 -35.420 10.502 -2.542 1.00 0.00 N ATOM 82 CA VAL A 9 -34.556 9.476 -1.971 1.00 0.00 C ATOM 83 C VAL A 9 -33.493 10.092 -1.068 1.00 0.00 C ATOM 84 O VAL A 9 -32.861 11.086 -1.423 1.00 0.00 O ATOM 85 CB VAL A 9 -33.862 8.650 -3.072 1.00 0.00 C ATOM 86 CG1 VAL A 9 -32.914 9.524 -3.878 1.00 0.00 C ATOM 87 CG2 VAL A 9 -33.123 7.467 -2.464 1.00 0.00 C ATOM 0 H VAL A 9 -35.114 10.854 -3.449 1.00 0.00 H new ATOM 0 HA VAL A 9 -35.194 8.818 -1.380 1.00 0.00 H new ATOM 0 HB VAL A 9 -34.625 8.264 -3.748 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -32.433 8.923 -4.650 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -33.474 10.334 -4.345 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -32.154 9.942 -3.218 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -32.639 6.895 -3.255 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -32.369 7.829 -1.765 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -33.831 6.828 -1.936 1.00 0.00 H new ATOM 97 N LYS A 10 -33.303 9.494 0.104 1.00 0.00 N ATOM 98 CA LYS A 10 -32.315 9.982 1.059 1.00 0.00 C ATOM 99 C LYS A 10 -30.944 9.371 0.785 1.00 0.00 C ATOM 100 O LYS A 10 -30.825 8.169 0.542 1.00 0.00 O ATOM 101 CB LYS A 10 -32.755 9.655 2.488 1.00 0.00 C ATOM 102 CG LYS A 10 -33.567 10.760 3.142 1.00 0.00 C ATOM 103 CD LYS A 10 -35.000 10.772 2.638 1.00 0.00 C ATOM 104 CE LYS A 10 -35.453 12.179 2.278 1.00 0.00 C ATOM 105 NZ LYS A 10 -35.445 12.403 0.805 1.00 0.00 N ATOM 0 H LYS A 10 -33.820 8.671 0.415 1.00 0.00 H new ATOM 0 HA LYS A 10 -32.239 11.063 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -33.346 8.739 2.477 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -31.872 9.457 3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -33.562 10.625 4.224 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -33.101 11.724 2.939 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -35.085 10.127 1.764 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -35.659 10.361 3.403 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -36.458 12.348 2.666 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -34.799 12.906 2.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -35.677 13.396 0.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -34.502 12.184 0.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -36.150 11.785 0.356 1.00 0.00 H new ATOM 115 N THR A 11 -29.910 10.206 0.828 1.00 0.00 N ATOM 116 CA THR A 11 -28.548 9.747 0.586 1.00 0.00 C ATOM 117 C THR A 11 -27.535 10.839 0.911 1.00 0.00 C ATOM 118 O THR A 11 -27.883 12.017 0.998 1.00 0.00 O ATOM 119 CB THR A 11 -28.357 9.304 -0.877 1.00 0.00 C ATOM 120 OG1 THR A 11 -29.558 9.537 -1.621 1.00 0.00 O ATOM 121 CG2 THR A 11 -27.986 7.831 -0.952 1.00 0.00 C ATOM 0 H THR A 11 -29.990 11.203 1.028 1.00 0.00 H new ATOM 0 HA THR A 11 -28.380 8.892 1.242 1.00 0.00 H new ATOM 0 HB THR A 11 -27.545 9.890 -1.307 1.00 0.00 H new ATOM 0 HG1 THR A 11 -29.427 9.254 -2.550 1.00 0.00 H new ATOM 0 HG21 THR A 11 -27.856 7.541 -1.995 1.00 0.00 H new ATOM 0 HG22 THR A 11 -27.056 7.662 -0.410 1.00 0.00 H new ATOM 0 HG23 THR A 11 -28.780 7.233 -0.505 1.00 0.00 H new ATOM 129 N VAL A 12 -26.279 10.441 1.087 1.00 0.00 N ATOM 130 CA VAL A 12 -25.214 11.385 1.401 1.00 0.00 C ATOM 131 C VAL A 12 -23.974 11.116 0.556 1.00 0.00 C ATOM 132 O VAL A 12 -23.467 9.995 0.522 1.00 0.00 O ATOM 133 CB VAL A 12 -24.831 11.325 2.891 1.00 0.00 C ATOM 134 CG1 VAL A 12 -23.826 10.210 3.139 1.00 0.00 C ATOM 135 CG2 VAL A 12 -24.277 12.665 3.353 1.00 0.00 C ATOM 0 H VAL A 12 -25.974 9.470 1.017 1.00 0.00 H new ATOM 0 HA VAL A 12 -25.596 12.380 1.173 1.00 0.00 H new ATOM 0 HB VAL A 12 -25.728 11.109 3.471 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -23.567 10.183 4.197 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -24.263 9.255 2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -22.927 10.393 2.550 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -24.011 12.605 4.408 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -23.390 12.913 2.769 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -25.032 13.439 3.213 1.00 0.00 H new ATOM 145 N GLU A 13 -23.489 12.152 -0.122 1.00 0.00 N ATOM 146 CA GLU A 13 -22.308 12.026 -0.966 1.00 0.00 C ATOM 147 C GLU A 13 -21.045 12.394 -0.194 1.00 0.00 C ATOM 148 O GLU A 13 -20.947 13.483 0.374 1.00 0.00 O ATOM 149 CB GLU A 13 -22.440 12.915 -2.204 1.00 0.00 C ATOM 150 CG GLU A 13 -23.321 12.322 -3.290 1.00 0.00 C ATOM 151 CD GLU A 13 -23.801 13.361 -4.285 1.00 0.00 C ATOM 152 OE1 GLU A 13 -22.960 14.133 -4.790 1.00 0.00 O ATOM 153 OE2 GLU A 13 -25.020 13.401 -4.557 1.00 0.00 O ATOM 0 H GLU A 13 -23.896 13.087 -0.103 1.00 0.00 H new ATOM 0 HA GLU A 13 -22.229 10.986 -1.282 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -22.847 13.881 -1.905 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -21.448 13.101 -2.615 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -22.767 11.547 -3.819 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -24.183 11.840 -2.830 1.00 0.00 H new ATOM 158 N ASP A 14 -20.082 11.480 -0.176 1.00 0.00 N ATOM 159 CA ASP A 14 -18.824 11.708 0.527 1.00 0.00 C ATOM 160 C ASP A 14 -17.783 10.666 0.131 1.00 0.00 C ATOM 161 O ASP A 14 -17.979 9.906 -0.819 1.00 0.00 O ATOM 162 CB ASP A 14 -19.047 11.675 2.040 1.00 0.00 C ATOM 163 CG ASP A 14 -18.921 13.046 2.674 1.00 0.00 C ATOM 164 OD1 ASP A 14 -17.906 13.727 2.419 1.00 0.00 O ATOM 165 OD2 ASP A 14 -19.838 13.439 3.425 1.00 0.00 O ATOM 0 H ASP A 14 -20.148 10.574 -0.640 1.00 0.00 H new ATOM 0 HA ASP A 14 -18.452 12.693 0.244 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -20.037 11.271 2.250 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -18.324 10.999 2.496 1.00 0.00 H new ATOM 169 N LYS A 15 -16.675 10.634 0.863 1.00 0.00 N ATOM 170 CA LYS A 15 -15.602 9.685 0.590 1.00 0.00 C ATOM 171 C LYS A 15 -15.252 8.885 1.840 1.00 0.00 C ATOM 172 O LYS A 15 -15.982 8.912 2.832 1.00 0.00 O ATOM 173 CB LYS A 15 -14.362 10.420 0.077 1.00 0.00 C ATOM 174 CG LYS A 15 -14.670 11.765 -0.558 1.00 0.00 C ATOM 175 CD LYS A 15 -14.379 12.912 0.395 1.00 0.00 C ATOM 176 CE LYS A 15 -13.100 13.641 0.016 1.00 0.00 C ATOM 177 NZ LYS A 15 -13.261 14.427 -1.240 1.00 0.00 N ATOM 0 H LYS A 15 -16.496 11.256 1.652 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.949 8.993 -0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -13.670 10.569 0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.854 9.791 -0.654 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.077 11.885 -1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.718 11.796 -0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.214 13.613 0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.293 12.529 1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -12.808 14.308 0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.293 12.919 -0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.492 15.123 -1.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.227 13.785 -2.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.176 14.921 -1.225 1.00 0.00 H new ATOM 187 N TYR A 16 -14.131 8.174 1.788 1.00 0.00 N ATOM 188 CA TYR A 16 -13.686 7.366 2.916 1.00 0.00 C ATOM 189 C TYR A 16 -12.638 8.108 3.738 1.00 0.00 C ATOM 190 O TYR A 16 -12.313 9.262 3.457 1.00 0.00 O ATOM 191 CB TYR A 16 -13.113 6.035 2.422 1.00 0.00 C ATOM 192 CG TYR A 16 -14.111 5.193 1.660 1.00 0.00 C ATOM 193 CD1 TYR A 16 -15.417 5.627 1.473 1.00 0.00 C ATOM 194 CD2 TYR A 16 -13.746 3.962 1.127 1.00 0.00 C ATOM 195 CE1 TYR A 16 -16.332 4.859 0.778 1.00 0.00 C ATOM 196 CE2 TYR A 16 -14.654 3.189 0.431 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.946 3.640 0.259 1.00 0.00 C ATOM 198 OH TYR A 16 -16.854 2.874 -0.434 1.00 0.00 O ATOM 0 H TYR A 16 -13.514 8.141 0.976 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.549 7.170 3.552 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -12.254 6.234 1.781 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.748 5.466 3.277 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.723 6.581 1.877 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.736 3.604 1.260 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -17.344 5.211 0.642 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.354 2.235 0.023 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.423 2.047 -0.734 1.00 0.00 H new ATOM 207 N LYS A 17 -12.110 7.438 4.757 1.00 0.00 N ATOM 208 CA LYS A 17 -11.097 8.032 5.621 1.00 0.00 C ATOM 209 C LYS A 17 -10.202 6.956 6.230 1.00 0.00 C ATOM 210 O LYS A 17 -10.675 5.884 6.610 1.00 0.00 O ATOM 211 CB LYS A 17 -11.760 8.848 6.732 1.00 0.00 C ATOM 212 CG LYS A 17 -10.886 9.024 7.962 1.00 0.00 C ATOM 213 CD LYS A 17 -11.390 8.190 9.129 1.00 0.00 C ATOM 214 CE LYS A 17 -12.299 9.000 10.041 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.594 8.309 10.289 1.00 0.00 N ATOM 0 H LYS A 17 -12.367 6.483 5.005 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.479 8.693 5.013 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.025 9.830 6.341 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.690 8.360 7.024 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.861 8.738 7.725 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.866 10.076 8.247 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.931 7.323 8.751 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.542 7.812 9.701 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.795 9.178 10.991 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.488 9.975 9.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.185 8.893 10.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.087 8.161 9.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.416 7.389 10.741 1.00 0.00 H new ATOM 225 N CYS A 18 -8.910 7.250 6.320 1.00 0.00 N ATOM 226 CA CYS A 18 -7.950 6.308 6.884 1.00 0.00 C ATOM 227 C CYS A 18 -8.269 6.015 8.347 1.00 0.00 C ATOM 228 O CYS A 18 -8.647 6.911 9.101 1.00 0.00 O ATOM 229 CB CYS A 18 -6.529 6.863 6.762 1.00 0.00 C ATOM 230 SG CYS A 18 -5.289 5.953 7.739 1.00 0.00 S ATOM 0 H CYS A 18 -8.503 8.132 6.010 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.020 5.377 6.322 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.233 6.847 5.713 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.530 7.907 7.077 1.00 0.00 H new ATOM 234 N GLU A 19 -8.114 4.756 8.740 1.00 0.00 N ATOM 235 CA GLU A 19 -8.387 4.344 10.113 1.00 0.00 C ATOM 236 C GLU A 19 -7.174 4.592 11.006 1.00 0.00 C ATOM 237 O GLU A 19 -6.962 3.889 11.994 1.00 0.00 O ATOM 238 CB GLU A 19 -8.774 2.865 10.158 1.00 0.00 C ATOM 239 CG GLU A 19 -10.250 2.614 9.902 1.00 0.00 C ATOM 240 CD GLU A 19 -11.145 3.607 10.620 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.854 3.929 11.790 1.00 0.00 O ATOM 242 OE2 GLU A 19 -12.134 4.062 10.009 1.00 0.00 O ATOM 0 H GLU A 19 -7.801 4.003 8.128 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.219 4.941 10.486 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.188 2.322 9.417 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.509 2.458 11.134 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.443 2.666 8.830 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.504 1.604 10.223 1.00 0.00 H new ATOM 247 N LYS A 20 -6.381 5.597 10.651 1.00 0.00 N ATOM 248 CA LYS A 20 -5.189 5.940 11.419 1.00 0.00 C ATOM 249 C LYS A 20 -5.070 7.451 11.593 1.00 0.00 C ATOM 250 O LYS A 20 -5.186 7.968 12.704 1.00 0.00 O ATOM 251 CB LYS A 20 -3.937 5.396 10.726 1.00 0.00 C ATOM 252 CG LYS A 20 -3.112 4.471 11.603 1.00 0.00 C ATOM 253 CD LYS A 20 -2.137 3.645 10.779 1.00 0.00 C ATOM 254 CE LYS A 20 -1.391 2.639 11.641 1.00 0.00 C ATOM 255 NZ LYS A 20 -0.709 3.293 12.793 1.00 0.00 N ATOM 0 H LYS A 20 -6.542 6.189 9.836 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.279 5.484 12.405 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.234 4.860 9.825 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.315 6.233 10.408 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.562 5.059 12.338 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.775 3.807 12.158 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.678 3.120 9.992 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.422 4.306 10.289 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.090 1.889 12.011 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.654 2.115 11.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.077 2.609 13.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.152 4.103 12.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.421 3.624 13.475 1.00 0.00 H new ATOM 265 N CYS A 21 -4.841 8.154 10.489 1.00 0.00 N ATOM 266 CA CYS A 21 -4.708 9.604 10.519 1.00 0.00 C ATOM 267 C CYS A 21 -6.036 10.279 10.194 1.00 0.00 C ATOM 268 O CYS A 21 -6.132 11.507 10.165 1.00 0.00 O ATOM 269 CB CYS A 21 -3.636 10.060 9.528 1.00 0.00 C ATOM 270 SG CYS A 21 -3.829 9.368 7.854 1.00 0.00 S ATOM 0 H CYS A 21 -4.744 7.741 9.561 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.409 9.895 11.526 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.654 11.148 9.464 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.656 9.780 9.915 1.00 0.00 H new ATOM 274 N HIS A 22 -7.062 9.470 9.951 1.00 0.00 N ATOM 275 CA HIS A 22 -8.387 9.987 9.628 1.00 0.00 C ATOM 276 C HIS A 22 -8.351 10.809 8.344 1.00 0.00 C ATOM 277 O HIS A 22 -9.158 11.719 8.153 1.00 0.00 O ATOM 278 CB HIS A 22 -8.917 10.843 10.780 1.00 0.00 C ATOM 279 CG HIS A 22 -8.078 10.766 12.017 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.613 11.881 12.682 1.00 0.00 N ATOM 281 CD2 HIS A 22 -7.622 9.699 12.714 1.00 0.00 C ATOM 282 CE1 HIS A 22 -6.906 11.503 13.731 1.00 0.00 C ATOM 283 NE2 HIS A 22 -6.897 10.183 13.774 1.00 0.00 N ATOM 0 H HIS A 22 -7.001 8.452 9.972 1.00 0.00 H new ATOM 0 HA HIS A 22 -9.055 9.139 9.477 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.974 11.881 10.454 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.932 10.527 11.019 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.796 8.659 12.479 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.418 12.161 14.434 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.428 9.616 14.480 1.00 0.00 H new ATOM 290 N LEU A 23 -7.409 10.484 7.465 1.00 0.00 N ATOM 291 CA LEU A 23 -7.266 11.192 6.198 1.00 0.00 C ATOM 292 C LEU A 23 -8.388 10.817 5.235 1.00 0.00 C ATOM 293 O LEU A 23 -8.522 9.657 4.844 1.00 0.00 O ATOM 294 CB LEU A 23 -5.909 10.879 5.565 1.00 0.00 C ATOM 295 CG LEU A 23 -4.824 11.940 5.746 1.00 0.00 C ATOM 296 CD1 LEU A 23 -3.442 11.320 5.611 1.00 0.00 C ATOM 297 CD2 LEU A 23 -5.005 13.066 4.738 1.00 0.00 C ATOM 0 H LEU A 23 -6.732 9.734 7.607 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.327 12.261 6.400 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.544 9.940 5.981 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.057 10.718 4.497 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.916 12.358 6.749 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.683 12.091 5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.313 10.550 6.371 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.338 10.874 4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.224 13.812 4.882 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.941 12.663 3.727 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.981 13.530 4.882 1.00 0.00 H new ATOM 308 N VAL A 24 -9.190 11.805 4.854 1.00 0.00 N ATOM 309 CA VAL A 24 -10.298 11.580 3.933 1.00 0.00 C ATOM 310 C VAL A 24 -9.792 11.260 2.531 1.00 0.00 C ATOM 311 O VAL A 24 -9.208 12.113 1.861 1.00 0.00 O ATOM 312 CB VAL A 24 -11.230 12.804 3.865 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.124 12.726 2.637 1.00 0.00 C ATOM 314 CG2 VAL A 24 -12.060 12.914 5.134 1.00 0.00 C ATOM 0 H VAL A 24 -9.093 12.770 5.169 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.859 10.728 4.316 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.617 13.701 3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.776 13.599 2.605 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.507 12.701 1.739 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.731 11.822 2.686 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.712 13.785 5.068 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.665 12.015 5.252 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.398 13.021 5.993 1.00 0.00 H new ATOM 324 N LEU A 25 -10.018 10.027 2.093 1.00 0.00 N ATOM 325 CA LEU A 25 -9.586 9.594 0.768 1.00 0.00 C ATOM 326 C LEU A 25 -10.784 9.238 -0.106 1.00 0.00 C ATOM 327 O LEU A 25 -11.934 9.398 0.302 1.00 0.00 O ATOM 328 CB LEU A 25 -8.648 8.391 0.884 1.00 0.00 C ATOM 329 CG LEU A 25 -8.184 8.036 2.298 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.820 6.562 2.385 1.00 0.00 C ATOM 331 CD2 LEU A 25 -7.003 8.905 2.704 1.00 0.00 C ATOM 0 H LEU A 25 -10.498 9.309 2.636 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.051 10.420 0.299 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.150 7.522 0.459 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.767 8.582 0.271 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.005 8.227 2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.492 6.327 3.398 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.692 5.957 2.136 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.015 6.344 1.683 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.686 8.639 3.712 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.178 8.745 2.010 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.298 9.954 2.681 1.00 0.00 H new ATOM 342 N CYS A 26 -10.505 8.750 -1.311 1.00 0.00 N ATOM 343 CA CYS A 26 -11.558 8.368 -2.244 1.00 0.00 C ATOM 344 C CYS A 26 -11.458 6.889 -2.602 1.00 0.00 C ATOM 345 O CYS A 26 -12.320 6.347 -3.295 1.00 0.00 O ATOM 346 CB CYS A 26 -11.478 9.218 -3.514 1.00 0.00 C ATOM 347 SG CYS A 26 -12.670 10.594 -3.565 1.00 0.00 S ATOM 0 H CYS A 26 -9.558 8.610 -1.664 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.518 8.542 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.470 9.622 -3.605 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.644 8.576 -4.379 1.00 0.00 H new ATOM 0 HG CYS A 26 -12.523 11.254 -4.675 1.00 0.00 H new ATOM 351 N SER A 27 -10.402 6.240 -2.124 1.00 0.00 N ATOM 352 CA SER A 27 -10.186 4.825 -2.395 1.00 0.00 C ATOM 353 C SER A 27 -9.006 4.290 -1.589 1.00 0.00 C ATOM 354 O SER A 27 -7.885 4.171 -2.085 1.00 0.00 O ATOM 355 CB SER A 27 -9.941 4.602 -3.889 1.00 0.00 C ATOM 356 OG SER A 27 -9.077 5.593 -4.418 1.00 0.00 O ATOM 0 H SER A 27 -9.682 6.673 -1.546 1.00 0.00 H new ATOM 0 HA SER A 27 -11.083 4.283 -2.096 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.506 3.615 -4.046 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.891 4.621 -4.423 1.00 0.00 H new ATOM 0 HG SER A 27 -8.246 5.613 -3.899 1.00 0.00 H new ATOM 361 N PRO A 28 -9.261 3.958 -0.316 1.00 0.00 N ATOM 362 CA PRO A 28 -8.235 3.431 0.587 1.00 0.00 C ATOM 363 C PRO A 28 -7.797 2.021 0.206 1.00 0.00 C ATOM 364 O PRO A 28 -8.054 1.558 -0.905 1.00 0.00 O ATOM 365 CB PRO A 28 -8.930 3.425 1.951 1.00 0.00 C ATOM 366 CG PRO A 28 -10.382 3.331 1.636 1.00 0.00 C ATOM 367 CD PRO A 28 -10.574 4.074 0.343 1.00 0.00 C ATOM 0 HA PRO A 28 -7.324 4.029 0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.601 2.582 2.559 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.705 4.331 2.514 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -10.694 2.291 1.539 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.983 3.771 2.432 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.367 3.632 -0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.847 5.115 0.515 1.00 0.00 H new ATOM 372 N LYS A 29 -7.134 1.340 1.136 1.00 0.00 N ATOM 373 CA LYS A 29 -6.662 -0.019 0.899 1.00 0.00 C ATOM 374 C LYS A 29 -7.403 -1.014 1.786 1.00 0.00 C ATOM 375 O LYS A 29 -6.785 -1.763 2.543 1.00 0.00 O ATOM 376 CB LYS A 29 -5.157 -0.110 1.158 1.00 0.00 C ATOM 377 CG LYS A 29 -4.345 0.923 0.397 1.00 0.00 C ATOM 378 CD LYS A 29 -4.484 0.746 -1.106 1.00 0.00 C ATOM 379 CE LYS A 29 -3.512 1.636 -1.865 1.00 0.00 C ATOM 380 NZ LYS A 29 -3.326 1.182 -3.271 1.00 0.00 N ATOM 0 H LYS A 29 -6.912 1.708 2.061 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.861 -0.270 -0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.973 0.010 2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.809 -1.106 0.885 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.673 1.924 0.678 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.295 0.841 0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.305 -0.297 -1.369 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.505 0.980 -1.408 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.880 2.662 -1.860 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.549 1.640 -1.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.657 1.814 -3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.951 0.212 -3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.240 1.202 -3.766 1.00 0.00 H new ATOM 390 N GLN A 30 -8.728 -1.017 1.686 1.00 0.00 N ATOM 391 CA GLN A 30 -9.551 -1.922 2.479 1.00 0.00 C ATOM 392 C GLN A 30 -8.840 -3.252 2.702 1.00 0.00 C ATOM 393 O GLN A 30 -8.517 -3.963 1.749 1.00 0.00 O ATOM 394 CB GLN A 30 -10.896 -2.159 1.789 1.00 0.00 C ATOM 395 CG GLN A 30 -12.085 -2.096 2.735 1.00 0.00 C ATOM 396 CD GLN A 30 -13.413 -2.157 2.008 1.00 0.00 C ATOM 397 OE1 GLN A 30 -13.558 -1.623 0.908 1.00 0.00 O ATOM 398 NE2 GLN A 30 -14.393 -2.812 2.620 1.00 0.00 N ATOM 0 H GLN A 30 -9.254 -0.403 1.064 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.725 -1.457 3.449 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.028 -1.415 1.003 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.879 -3.135 1.304 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.025 -2.922 3.444 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.035 -1.174 3.315 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.229 -3.240 3.531 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -15.309 -2.887 2.179 1.00 0.00 H new ATOM 405 N THR A 31 -8.598 -3.583 3.966 1.00 0.00 N ATOM 406 CA THR A 31 -7.922 -4.828 4.313 1.00 0.00 C ATOM 407 C THR A 31 -8.876 -6.014 4.226 1.00 0.00 C ATOM 408 O THR A 31 -9.840 -5.991 3.462 1.00 0.00 O ATOM 409 CB THR A 31 -7.327 -4.766 5.733 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.363 -4.940 6.707 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.622 -3.438 5.967 1.00 0.00 C ATOM 0 H THR A 31 -8.860 -3.007 4.766 1.00 0.00 H new ATOM 0 HA THR A 31 -7.114 -4.961 3.593 1.00 0.00 H new ATOM 0 HB THR A 31 -6.597 -5.569 5.832 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.190 -4.358 7.476 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.210 -3.418 6.976 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.815 -3.322 5.243 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.335 -2.622 5.850 1.00 0.00 H new ATOM 419 N GLU A 32 -8.599 -7.049 5.014 1.00 0.00 N ATOM 420 CA GLU A 32 -9.435 -8.245 5.023 1.00 0.00 C ATOM 421 C GLU A 32 -10.369 -8.246 6.231 1.00 0.00 C ATOM 422 O GLU A 32 -10.974 -9.267 6.560 1.00 0.00 O ATOM 423 CB GLU A 32 -8.563 -9.503 5.036 1.00 0.00 C ATOM 424 CG GLU A 32 -8.818 -10.431 3.861 1.00 0.00 C ATOM 425 CD GLU A 32 -10.176 -11.101 3.931 1.00 0.00 C ATOM 426 OE1 GLU A 32 -11.196 -10.384 3.852 1.00 0.00 O ATOM 427 OE2 GLU A 32 -10.221 -12.341 4.067 1.00 0.00 O ATOM 0 H GLU A 32 -7.805 -7.084 5.653 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.041 -8.242 4.117 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.514 -9.208 5.034 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.739 -10.048 5.964 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.744 -9.865 2.933 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.041 -11.195 3.831 1.00 0.00 H new ATOM 432 N CYS A 33 -10.479 -7.096 6.887 1.00 0.00 N ATOM 433 CA CYS A 33 -11.337 -6.964 8.058 1.00 0.00 C ATOM 434 C CYS A 33 -12.503 -6.020 7.775 1.00 0.00 C ATOM 435 O CYS A 33 -13.581 -6.158 8.350 1.00 0.00 O ATOM 436 CB CYS A 33 -10.530 -6.451 9.252 1.00 0.00 C ATOM 437 SG CYS A 33 -10.125 -4.676 9.168 1.00 0.00 S ATOM 0 H CYS A 33 -9.985 -6.242 6.628 1.00 0.00 H new ATOM 0 HA CYS A 33 -11.739 -7.949 8.296 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.092 -6.642 10.166 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.604 -7.021 9.323 1.00 0.00 H new ATOM 441 N GLY A 34 -12.277 -5.060 6.882 1.00 0.00 N ATOM 442 CA GLY A 34 -13.316 -4.108 6.538 1.00 0.00 C ATOM 443 C GLY A 34 -12.837 -2.672 6.619 1.00 0.00 C ATOM 444 O GLY A 34 -13.104 -1.870 5.724 1.00 0.00 O ATOM 0 H GLY A 34 -11.393 -4.925 6.391 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.672 -4.313 5.528 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.165 -4.243 7.209 1.00 0.00 H new ATOM 448 N HIS A 35 -12.129 -2.347 7.696 1.00 0.00 N ATOM 449 CA HIS A 35 -11.612 -0.997 7.891 1.00 0.00 C ATOM 450 C HIS A 35 -10.870 -0.513 6.649 1.00 0.00 C ATOM 451 O HIS A 35 -10.795 -1.222 5.645 1.00 0.00 O ATOM 452 CB HIS A 35 -10.682 -0.955 9.104 1.00 0.00 C ATOM 453 CG HIS A 35 -11.395 -1.118 10.412 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.472 -2.321 11.081 1.00 0.00 N ATOM 455 CD2 HIS A 35 -12.064 -0.221 11.174 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.160 -2.157 12.197 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.529 -0.892 12.278 1.00 0.00 N ATOM 0 H HIS A 35 -11.900 -2.999 8.446 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.458 -0.333 8.068 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.935 -1.743 9.006 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.146 -0.006 9.108 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.206 0.827 10.954 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.383 -2.927 12.920 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.071 -0.480 13.037 1.00 0.00 H new ATOM 464 N ARG A 36 -10.322 0.695 6.725 1.00 0.00 N ATOM 465 CA ARG A 36 -9.587 1.272 5.607 1.00 0.00 C ATOM 466 C ARG A 36 -8.409 2.105 6.103 1.00 0.00 C ATOM 467 O ARG A 36 -8.407 2.585 7.237 1.00 0.00 O ATOM 468 CB ARG A 36 -10.515 2.139 4.753 1.00 0.00 C ATOM 469 CG ARG A 36 -11.593 1.348 4.029 1.00 0.00 C ATOM 470 CD ARG A 36 -12.893 2.132 3.942 1.00 0.00 C ATOM 471 NE ARG A 36 -14.060 1.280 4.158 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.636 0.566 3.198 1.00 0.00 C ATOM 473 NH1 ARG A 36 -14.158 0.601 1.962 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.696 -0.185 3.472 1.00 0.00 N ATOM 0 H ARG A 36 -10.373 1.293 7.550 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.201 0.455 4.998 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.990 2.885 5.390 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.919 2.680 4.019 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.250 1.097 3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.768 0.407 4.551 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.885 2.931 4.683 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.966 2.606 2.963 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.454 1.231 5.098 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.345 1.178 1.746 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.603 0.051 1.227 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.069 -0.214 4.421 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.137 -0.733 2.734 1.00 0.00 H new ATOM 485 N PHE A 37 -7.407 2.273 5.246 1.00 0.00 N ATOM 486 CA PHE A 37 -6.222 3.046 5.596 1.00 0.00 C ATOM 487 C PHE A 37 -5.653 3.757 4.372 1.00 0.00 C ATOM 488 O PHE A 37 -5.970 3.407 3.234 1.00 0.00 O ATOM 489 CB PHE A 37 -5.156 2.137 6.212 1.00 0.00 C ATOM 490 CG PHE A 37 -5.451 1.745 7.632 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.262 0.656 7.910 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.918 2.466 8.689 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.535 0.292 9.216 1.00 0.00 C ATOM 494 CE2 PHE A 37 -5.187 2.106 9.995 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.998 1.019 10.260 1.00 0.00 C ATOM 0 H PHE A 37 -7.393 1.884 4.303 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.515 3.799 6.328 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -5.064 1.236 5.606 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.192 2.645 6.176 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.686 0.085 7.097 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.286 3.318 8.489 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.167 -0.560 9.419 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.763 2.674 10.810 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.211 0.739 11.281 1.00 0.00 H new ATOM 504 N CYS A 38 -4.813 4.757 4.612 1.00 0.00 N ATOM 505 CA CYS A 38 -4.199 5.518 3.531 1.00 0.00 C ATOM 506 C CYS A 38 -2.911 4.852 3.059 1.00 0.00 C ATOM 507 O CYS A 38 -2.378 3.966 3.726 1.00 0.00 O ATOM 508 CB CYS A 38 -3.909 6.950 3.988 1.00 0.00 C ATOM 509 SG CYS A 38 -2.559 7.083 5.204 1.00 0.00 S ATOM 0 H CYS A 38 -4.541 5.060 5.547 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.899 5.545 2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.659 7.555 3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.816 7.373 4.420 1.00 0.00 H new ATOM 513 N GLU A 39 -2.415 5.287 1.904 1.00 0.00 N ATOM 514 CA GLU A 39 -1.189 4.732 1.343 1.00 0.00 C ATOM 515 C GLU A 39 -0.095 4.645 2.405 1.00 0.00 C ATOM 516 O GLU A 39 0.392 3.561 2.721 1.00 0.00 O ATOM 517 CB GLU A 39 -0.707 5.585 0.167 1.00 0.00 C ATOM 518 CG GLU A 39 -1.161 5.066 -1.187 1.00 0.00 C ATOM 519 CD GLU A 39 -0.303 5.581 -2.326 1.00 0.00 C ATOM 520 OE1 GLU A 39 -0.119 6.813 -2.419 1.00 0.00 O ATOM 521 OE2 GLU A 39 0.184 4.753 -3.124 1.00 0.00 O ATOM 0 H GLU A 39 -2.843 6.021 1.340 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.407 3.725 0.987 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.069 6.605 0.296 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.382 5.629 0.183 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.135 3.976 -1.182 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.197 5.360 -1.356 1.00 0.00 H new ATOM 526 N SER A 40 0.286 5.796 2.949 1.00 0.00 N ATOM 527 CA SER A 40 1.324 5.852 3.971 1.00 0.00 C ATOM 528 C SER A 40 1.067 4.820 5.064 1.00 0.00 C ATOM 529 O SER A 40 1.636 3.728 5.051 1.00 0.00 O ATOM 530 CB SER A 40 1.393 7.253 4.581 1.00 0.00 C ATOM 531 OG SER A 40 2.012 7.223 5.856 1.00 0.00 O ATOM 0 H SER A 40 -0.109 6.703 2.699 1.00 0.00 H new ATOM 0 HA SER A 40 2.279 5.623 3.497 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.950 7.915 3.918 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.388 7.664 4.671 1.00 0.00 H new ATOM 0 HG SER A 40 2.046 8.130 6.225 1.00 0.00 H new ATOM 536 N CYS A 41 0.203 5.174 6.011 1.00 0.00 N ATOM 537 CA CYS A 41 -0.132 4.280 7.113 1.00 0.00 C ATOM 538 C CYS A 41 -0.117 2.824 6.658 1.00 0.00 C ATOM 539 O CYS A 41 0.522 1.976 7.279 1.00 0.00 O ATOM 540 CB CYS A 41 -1.507 4.634 7.683 1.00 0.00 C ATOM 541 SG CYS A 41 -1.573 6.251 8.518 1.00 0.00 S ATOM 0 H CYS A 41 -0.277 6.073 6.037 1.00 0.00 H new ATOM 0 HA CYS A 41 0.621 4.406 7.891 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.237 4.625 6.874 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.806 3.860 8.390 1.00 0.00 H new ATOM 545 N MET A 42 -0.824 2.543 5.568 1.00 0.00 N ATOM 546 CA MET A 42 -0.890 1.190 5.029 1.00 0.00 C ATOM 547 C MET A 42 0.506 0.598 4.872 1.00 0.00 C ATOM 548 O MET A 42 0.790 -0.487 5.377 1.00 0.00 O ATOM 549 CB MET A 42 -1.611 1.192 3.678 1.00 0.00 C ATOM 550 CG MET A 42 -1.532 -0.138 2.946 1.00 0.00 C ATOM 551 SD MET A 42 -2.952 -1.199 3.277 1.00 0.00 S ATOM 552 CE MET A 42 -3.192 -0.907 5.028 1.00 0.00 C ATOM 0 H MET A 42 -1.359 3.234 5.041 1.00 0.00 H new ATOM 0 HA MET A 42 -1.450 0.572 5.732 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.658 1.450 3.835 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.182 1.971 3.047 1.00 0.00 H new ATOM 0 HG2 MET A 42 -1.463 0.045 1.874 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.620 -0.657 3.240 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.090 -1.425 5.364 1.00 0.00 H new ATOM 0 HE2 MET A 42 -2.330 -1.280 5.581 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.302 0.163 5.207 1.00 0.00 H new ATOM 560 N ALA A 43 1.374 1.319 4.168 1.00 0.00 N ATOM 561 CA ALA A 43 2.741 0.865 3.948 1.00 0.00 C ATOM 562 C ALA A 43 3.488 0.707 5.267 1.00 0.00 C ATOM 563 O ALA A 43 4.437 -0.069 5.365 1.00 0.00 O ATOM 564 CB ALA A 43 3.478 1.835 3.035 1.00 0.00 C ATOM 0 H ALA A 43 1.154 2.219 3.741 1.00 0.00 H new ATOM 0 HA ALA A 43 2.699 -0.112 3.466 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.498 1.484 2.879 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.964 1.894 2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.501 2.823 3.496 1.00 0.00 H new ATOM 570 N ALA A 44 3.052 1.448 6.281 1.00 0.00 N ATOM 571 CA ALA A 44 3.678 1.389 7.596 1.00 0.00 C ATOM 572 C ALA A 44 3.320 0.093 8.317 1.00 0.00 C ATOM 573 O ALA A 44 4.199 -0.635 8.781 1.00 0.00 O ATOM 574 CB ALA A 44 3.265 2.590 8.432 1.00 0.00 C ATOM 0 H ALA A 44 2.267 2.096 6.216 1.00 0.00 H new ATOM 0 HA ALA A 44 4.759 1.411 7.457 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.740 2.532 9.411 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.576 3.507 7.931 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.182 2.593 8.554 1.00 0.00 H new ATOM 580 N LEU A 45 2.025 -0.190 8.407 1.00 0.00 N ATOM 581 CA LEU A 45 1.551 -1.398 9.072 1.00 0.00 C ATOM 582 C LEU A 45 2.153 -2.644 8.431 1.00 0.00 C ATOM 583 O LEU A 45 2.745 -3.482 9.114 1.00 0.00 O ATOM 584 CB LEU A 45 0.024 -1.470 9.015 1.00 0.00 C ATOM 585 CG LEU A 45 -0.726 -0.298 9.650 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.216 -0.399 9.362 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.474 -0.251 11.149 1.00 0.00 C ATOM 0 H LEU A 45 1.285 0.401 8.028 1.00 0.00 H new ATOM 0 HA LEU A 45 1.868 -1.357 10.114 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.278 -1.546 7.970 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.295 -2.389 9.506 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.353 0.627 9.210 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.733 0.443 9.822 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.380 -0.382 8.285 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.604 -1.331 9.773 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.016 0.589 11.583 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.818 -1.179 11.605 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.593 -0.129 11.335 1.00 0.00 H new ATOM 598 N LEU A 46 2.000 -2.760 7.117 1.00 0.00 N ATOM 599 CA LEU A 46 2.532 -3.904 6.383 1.00 0.00 C ATOM 600 C LEU A 46 4.006 -4.124 6.709 1.00 0.00 C ATOM 601 O LEU A 46 4.485 -5.257 6.727 1.00 0.00 O ATOM 602 CB LEU A 46 2.357 -3.694 4.878 1.00 0.00 C ATOM 603 CG LEU A 46 0.927 -3.450 4.395 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.924 -2.973 2.951 1.00 0.00 C ATOM 605 CD2 LEU A 46 0.091 -4.714 4.542 1.00 0.00 C ATOM 0 H LEU A 46 1.512 -2.077 6.538 1.00 0.00 H new ATOM 0 HA LEU A 46 1.976 -4.790 6.688 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.971 -2.845 4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.749 -4.570 4.361 1.00 0.00 H new ATOM 0 HG LEU A 46 0.484 -2.670 5.014 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.103 -2.805 2.625 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.486 -2.042 2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.386 -3.730 2.317 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.924 -4.522 4.193 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.533 -5.514 3.948 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.064 -5.013 5.590 1.00 0.00 H new ATOM 616 N SER A 47 4.718 -3.032 6.970 1.00 0.00 N ATOM 617 CA SER A 47 6.138 -3.105 7.294 1.00 0.00 C ATOM 618 C SER A 47 6.342 -3.355 8.785 1.00 0.00 C ATOM 619 O SER A 47 7.401 -3.057 9.336 1.00 0.00 O ATOM 620 CB SER A 47 6.844 -1.813 6.881 1.00 0.00 C ATOM 621 OG SER A 47 8.228 -2.035 6.668 1.00 0.00 O ATOM 0 H SER A 47 4.335 -2.087 6.963 1.00 0.00 H new ATOM 0 HA SER A 47 6.570 -3.939 6.741 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.391 -1.422 5.970 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.708 -1.057 7.655 1.00 0.00 H new ATOM 0 HG SER A 47 8.613 -2.479 7.453 1.00 0.00 H new ATOM 626 N SER A 48 5.318 -3.906 9.431 1.00 0.00 N ATOM 627 CA SER A 48 5.383 -4.193 10.860 1.00 0.00 C ATOM 628 C SER A 48 5.519 -5.692 11.108 1.00 0.00 C ATOM 629 O SER A 48 5.359 -6.164 12.232 1.00 0.00 O ATOM 630 CB SER A 48 4.134 -3.659 11.565 1.00 0.00 C ATOM 631 OG SER A 48 4.295 -3.682 12.973 1.00 0.00 O ATOM 0 H SER A 48 4.435 -4.162 8.988 1.00 0.00 H new ATOM 0 HA SER A 48 6.263 -3.694 11.266 1.00 0.00 H new ATOM 0 HB2 SER A 48 3.934 -2.640 11.235 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.269 -4.260 11.285 1.00 0.00 H new ATOM 0 HG SER A 48 4.740 -4.514 13.238 1.00 0.00 H new ATOM 636 N SER A 49 5.815 -6.435 10.046 1.00 0.00 N ATOM 637 CA SER A 49 5.969 -7.883 10.146 1.00 0.00 C ATOM 638 C SER A 49 4.615 -8.563 10.313 1.00 0.00 C ATOM 639 O SER A 49 4.189 -9.340 9.458 1.00 0.00 O ATOM 640 CB SER A 49 6.881 -8.240 11.321 1.00 0.00 C ATOM 641 OG SER A 49 7.601 -9.432 11.064 1.00 0.00 O ATOM 0 H SER A 49 5.953 -6.059 9.108 1.00 0.00 H new ATOM 0 HA SER A 49 6.423 -8.240 9.222 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.578 -7.423 11.505 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.284 -8.360 12.225 1.00 0.00 H new ATOM 0 HG SER A 49 8.178 -9.637 11.829 1.00 0.00 H new ATOM 646 N SER A 50 3.942 -8.265 11.420 1.00 0.00 N ATOM 647 CA SER A 50 2.637 -8.850 11.702 1.00 0.00 C ATOM 648 C SER A 50 1.541 -7.791 11.639 1.00 0.00 C ATOM 649 O SER A 50 0.926 -7.436 12.645 1.00 0.00 O ATOM 650 CB SER A 50 2.640 -9.514 13.081 1.00 0.00 C ATOM 651 OG SER A 50 3.624 -8.938 13.922 1.00 0.00 O ATOM 0 H SER A 50 4.279 -7.622 12.136 1.00 0.00 H new ATOM 0 HA SER A 50 2.433 -9.605 10.942 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.657 -9.409 13.541 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.829 -10.582 12.973 1.00 0.00 H new ATOM 0 HG SER A 50 3.605 -9.378 14.797 1.00 0.00 H new ATOM 656 N PRO A 51 1.291 -7.271 10.428 1.00 0.00 N ATOM 657 CA PRO A 51 0.269 -6.245 10.203 1.00 0.00 C ATOM 658 C PRO A 51 -1.146 -6.788 10.370 1.00 0.00 C ATOM 659 O PRO A 51 -1.537 -7.747 9.702 1.00 0.00 O ATOM 660 CB PRO A 51 0.509 -5.817 8.753 1.00 0.00 C ATOM 661 CG PRO A 51 1.156 -6.996 8.112 1.00 0.00 C ATOM 662 CD PRO A 51 1.986 -7.647 9.185 1.00 0.00 C ATOM 0 HA PRO A 51 0.347 -5.429 10.922 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.427 -5.560 8.256 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.150 -4.937 8.701 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.409 -7.688 7.723 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.777 -6.691 7.270 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.028 -8.729 9.060 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.014 -7.284 9.174 1.00 0.00 H new ATOM 667 N LYS A 52 -1.910 -6.172 11.266 1.00 0.00 N ATOM 668 CA LYS A 52 -3.282 -6.593 11.520 1.00 0.00 C ATOM 669 C LYS A 52 -4.272 -5.523 11.071 1.00 0.00 C ATOM 670 O LYS A 52 -4.984 -5.698 10.082 1.00 0.00 O ATOM 671 CB LYS A 52 -3.478 -6.891 13.009 1.00 0.00 C ATOM 672 CG LYS A 52 -2.299 -7.605 13.647 1.00 0.00 C ATOM 673 CD LYS A 52 -1.900 -6.957 14.962 1.00 0.00 C ATOM 674 CE LYS A 52 -0.395 -7.001 15.171 1.00 0.00 C ATOM 675 NZ LYS A 52 0.264 -5.741 14.726 1.00 0.00 N ATOM 0 H LYS A 52 -1.602 -5.379 11.829 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.469 -7.500 10.946 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.654 -5.955 13.538 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.372 -7.501 13.134 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.555 -8.651 13.818 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.451 -7.593 12.962 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.240 -5.922 14.976 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.398 -7.468 15.786 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.180 -7.170 16.226 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.024 -7.844 14.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.001 -5.474 15.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.695 -5.886 13.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.444 -4.981 14.666 1.00 0.00 H new ATOM 685 N CYS A 53 -4.309 -4.414 11.802 1.00 0.00 N ATOM 686 CA CYS A 53 -5.211 -3.314 11.477 1.00 0.00 C ATOM 687 C CYS A 53 -5.435 -2.419 12.693 1.00 0.00 C ATOM 688 O CYS A 53 -6.248 -2.729 13.565 1.00 0.00 O ATOM 689 CB CYS A 53 -6.550 -3.855 10.975 1.00 0.00 C ATOM 690 SG CYS A 53 -7.936 -2.687 11.147 1.00 0.00 S ATOM 0 H CYS A 53 -3.726 -4.253 12.623 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.750 -2.719 10.689 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.448 -4.129 9.925 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.788 -4.768 11.521 1.00 0.00 H new ATOM 694 N THR A 54 -4.708 -1.306 12.745 1.00 0.00 N ATOM 695 CA THR A 54 -4.827 -0.367 13.853 1.00 0.00 C ATOM 696 C THR A 54 -6.255 -0.318 14.381 1.00 0.00 C ATOM 697 O THR A 54 -6.478 -0.219 15.587 1.00 0.00 O ATOM 698 CB THR A 54 -4.398 1.052 13.434 1.00 0.00 C ATOM 699 OG1 THR A 54 -3.254 1.461 14.192 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.532 2.044 13.641 1.00 0.00 C ATOM 0 H THR A 54 -4.031 -1.034 12.032 1.00 0.00 H new ATOM 0 HA THR A 54 -4.163 -0.722 14.641 1.00 0.00 H new ATOM 0 HB THR A 54 -4.143 1.033 12.374 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.083 2.413 14.038 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.205 3.039 13.338 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.391 1.746 13.040 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.814 2.060 14.694 1.00 0.00 H new ATOM 708 N ALA A 55 -7.221 -0.387 13.471 1.00 0.00 N ATOM 709 CA ALA A 55 -8.629 -0.353 13.846 1.00 0.00 C ATOM 710 C ALA A 55 -8.954 -1.447 14.858 1.00 0.00 C ATOM 711 O ALA A 55 -9.112 -1.178 16.049 1.00 0.00 O ATOM 712 CB ALA A 55 -9.508 -0.495 12.612 1.00 0.00 C ATOM 0 H ALA A 55 -7.054 -0.467 12.468 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.832 0.610 14.314 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.557 -0.468 12.907 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.304 0.325 11.923 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.294 -1.444 12.120 1.00 0.00 H new ATOM 718 N CYS A 56 -9.054 -2.681 14.376 1.00 0.00 N ATOM 719 CA CYS A 56 -9.362 -3.816 15.238 1.00 0.00 C ATOM 720 C CYS A 56 -8.174 -4.770 15.325 1.00 0.00 C ATOM 721 O CYS A 56 -8.002 -5.474 16.320 1.00 0.00 O ATOM 722 CB CYS A 56 -10.591 -4.562 14.715 1.00 0.00 C ATOM 723 SG CYS A 56 -10.432 -5.147 12.998 1.00 0.00 S ATOM 0 H CYS A 56 -8.926 -2.921 13.393 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.574 -3.435 16.237 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.786 -5.417 15.362 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.458 -3.905 14.785 1.00 0.00 H new ATOM 727 N GLN A 57 -7.358 -4.788 14.275 1.00 0.00 N ATOM 728 CA GLN A 57 -6.187 -5.656 14.234 1.00 0.00 C ATOM 729 C GLN A 57 -6.567 -7.062 13.780 1.00 0.00 C ATOM 730 O GLN A 57 -6.917 -7.913 14.596 1.00 0.00 O ATOM 731 CB GLN A 57 -5.520 -5.714 15.609 1.00 0.00 C ATOM 732 CG GLN A 57 -5.534 -4.386 16.348 1.00 0.00 C ATOM 733 CD GLN A 57 -4.178 -4.024 16.922 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.918 -4.229 18.108 1.00 0.00 O ATOM 735 NE2 GLN A 57 -3.304 -3.483 16.082 1.00 0.00 N ATOM 0 H GLN A 57 -7.486 -4.212 13.443 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.483 -5.239 13.514 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.025 -6.464 16.217 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.488 -6.043 15.489 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -5.858 -3.599 15.667 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -6.266 -4.431 17.155 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -3.561 -3.331 15.107 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.375 -3.220 16.412 1.00 0.00 H new ATOM 742 N GLU A 58 -6.497 -7.296 12.473 1.00 0.00 N ATOM 743 CA GLU A 58 -6.836 -8.598 11.912 1.00 0.00 C ATOM 744 C GLU A 58 -5.729 -9.096 10.987 1.00 0.00 C ATOM 745 O GLU A 58 -5.063 -10.091 11.277 1.00 0.00 O ATOM 746 CB GLU A 58 -8.158 -8.521 11.147 1.00 0.00 C ATOM 747 CG GLU A 58 -8.286 -9.561 10.046 1.00 0.00 C ATOM 748 CD GLU A 58 -8.094 -10.976 10.555 1.00 0.00 C ATOM 749 OE1 GLU A 58 -7.245 -11.175 11.449 1.00 0.00 O ATOM 750 OE2 GLU A 58 -8.794 -11.884 10.058 1.00 0.00 O ATOM 0 H GLU A 58 -6.209 -6.601 11.784 1.00 0.00 H new ATOM 0 HA GLU A 58 -6.943 -9.303 12.736 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.982 -8.645 11.849 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.258 -7.527 10.710 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.269 -9.476 9.583 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -7.549 -9.355 9.269 1.00 0.00 H new ATOM 755 N SER A 59 -5.538 -8.398 9.872 1.00 0.00 N ATOM 756 CA SER A 59 -4.516 -8.771 8.901 1.00 0.00 C ATOM 757 C SER A 59 -4.485 -7.785 7.738 1.00 0.00 C ATOM 758 O SER A 59 -5.515 -7.501 7.124 1.00 0.00 O ATOM 759 CB SER A 59 -4.770 -10.186 8.379 1.00 0.00 C ATOM 760 OG SER A 59 -3.630 -11.008 8.555 1.00 0.00 O ATOM 0 H SER A 59 -6.078 -7.571 9.619 1.00 0.00 H new ATOM 0 HA SER A 59 -3.548 -8.745 9.402 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.621 -10.622 8.902 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.033 -10.145 7.322 1.00 0.00 H new ATOM 0 HG SER A 59 -3.819 -11.907 8.215 1.00 0.00 H new ATOM 765 N ILE A 60 -3.299 -7.265 7.441 1.00 0.00 N ATOM 766 CA ILE A 60 -3.134 -6.311 6.351 1.00 0.00 C ATOM 767 C ILE A 60 -2.080 -6.789 5.358 1.00 0.00 C ATOM 768 O ILE A 60 -0.907 -6.938 5.703 1.00 0.00 O ATOM 769 CB ILE A 60 -2.734 -4.920 6.877 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.246 -4.725 8.306 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.276 -3.832 5.962 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.679 -3.498 8.987 1.00 0.00 C ATOM 0 H ILE A 60 -2.438 -7.488 7.940 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.098 -6.237 5.847 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.646 -4.851 6.888 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.333 -4.651 8.287 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.997 -5.607 8.897 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -2.985 -2.855 6.347 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -2.868 -3.963 4.960 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.363 -3.898 5.923 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.084 -3.422 9.996 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.593 -3.579 9.037 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -2.950 -2.608 8.419 1.00 0.00 H new ATOM 783 N VAL A 61 -2.505 -7.027 4.122 1.00 0.00 N ATOM 784 CA VAL A 61 -1.598 -7.485 3.076 1.00 0.00 C ATOM 785 C VAL A 61 -1.917 -6.820 1.741 1.00 0.00 C ATOM 786 O VAL A 61 -3.053 -6.870 1.266 1.00 0.00 O ATOM 787 CB VAL A 61 -1.665 -9.014 2.905 1.00 0.00 C ATOM 788 CG1 VAL A 61 -0.824 -9.456 1.717 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.213 -9.713 4.178 1.00 0.00 C ATOM 0 H VAL A 61 -3.472 -6.910 3.820 1.00 0.00 H new ATOM 0 HA VAL A 61 -0.591 -7.205 3.386 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.700 -9.295 2.712 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.884 -10.539 1.612 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.199 -8.982 0.810 1.00 0.00 H new ATOM 0 HG13 VAL A 61 0.214 -9.164 1.877 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -1.267 -10.793 4.039 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.186 -9.427 4.405 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.862 -9.421 5.004 1.00 0.00 H new ATOM 799 N LYS A 62 -0.909 -6.199 1.139 1.00 0.00 N ATOM 800 CA LYS A 62 -1.081 -5.526 -0.142 1.00 0.00 C ATOM 801 C LYS A 62 -1.832 -6.415 -1.128 1.00 0.00 C ATOM 802 O LYS A 62 -2.818 -5.993 -1.733 1.00 0.00 O ATOM 803 CB LYS A 62 0.280 -5.138 -0.724 1.00 0.00 C ATOM 804 CG LYS A 62 1.242 -6.306 -0.853 1.00 0.00 C ATOM 805 CD LYS A 62 2.688 -5.839 -0.877 1.00 0.00 C ATOM 806 CE LYS A 62 3.263 -5.732 0.525 1.00 0.00 C ATOM 807 NZ LYS A 62 4.201 -6.849 0.827 1.00 0.00 N ATOM 0 H LYS A 62 0.036 -6.148 1.518 1.00 0.00 H new ATOM 0 HA LYS A 62 -1.669 -4.624 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 62 0.131 -4.691 -1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 62 0.732 -4.374 -0.091 1.00 0.00 H new ATOM 0 HG2 LYS A 62 1.095 -6.993 -0.020 1.00 0.00 H new ATOM 0 HG3 LYS A 62 1.023 -6.860 -1.766 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.286 -6.535 -1.464 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.750 -4.870 -1.372 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.785 -4.781 0.632 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.451 -5.733 1.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.572 -6.740 1.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.697 -7.756 0.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.990 -6.833 0.150 1.00 0.00 H new ATOM 817 N ASP A 63 -1.361 -7.647 -1.283 1.00 0.00 N ATOM 818 CA ASP A 63 -1.991 -8.597 -2.194 1.00 0.00 C ATOM 819 C ASP A 63 -3.476 -8.748 -1.880 1.00 0.00 C ATOM 820 O ASP A 63 -4.311 -8.809 -2.783 1.00 0.00 O ATOM 821 CB ASP A 63 -1.297 -9.957 -2.105 1.00 0.00 C ATOM 822 CG ASP A 63 0.213 -9.843 -2.183 1.00 0.00 C ATOM 823 OD1 ASP A 63 0.842 -9.574 -1.138 1.00 0.00 O ATOM 824 OD2 ASP A 63 0.765 -10.024 -3.287 1.00 0.00 O ATOM 0 H ASP A 63 -0.546 -8.012 -0.790 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.890 -8.212 -3.209 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.574 -10.442 -1.169 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.652 -10.597 -2.913 1.00 0.00 H new ATOM 828 N LYS A 64 -3.800 -8.811 -0.593 1.00 0.00 N ATOM 829 CA LYS A 64 -5.184 -8.954 -0.157 1.00 0.00 C ATOM 830 C LYS A 64 -5.860 -7.593 -0.032 1.00 0.00 C ATOM 831 O LYS A 64 -7.041 -7.503 0.306 1.00 0.00 O ATOM 832 CB LYS A 64 -5.246 -9.691 1.183 1.00 0.00 C ATOM 833 CG LYS A 64 -4.282 -10.861 1.278 1.00 0.00 C ATOM 834 CD LYS A 64 -4.727 -12.023 0.406 1.00 0.00 C ATOM 835 CE LYS A 64 -3.725 -13.166 0.447 1.00 0.00 C ATOM 836 NZ LYS A 64 -2.783 -13.119 -0.706 1.00 0.00 N ATOM 0 H LYS A 64 -3.122 -8.765 0.167 1.00 0.00 H new ATOM 0 HA LYS A 64 -5.716 -9.536 -0.910 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -5.030 -8.986 1.986 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.261 -10.054 1.342 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -3.286 -10.538 0.975 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.209 -11.190 2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -5.701 -12.379 0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -4.850 -11.682 -0.622 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -3.161 -13.122 1.379 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.258 -14.117 0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.954 -13.936 -1.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -2.933 -12.240 -1.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.804 -13.149 -0.356 1.00 0.00 H new ATOM 846 N VAL A 65 -5.105 -6.534 -0.308 1.00 0.00 N ATOM 847 CA VAL A 65 -5.631 -5.177 -0.229 1.00 0.00 C ATOM 848 C VAL A 65 -5.944 -4.627 -1.616 1.00 0.00 C ATOM 849 O VAL A 65 -5.257 -4.942 -2.589 1.00 0.00 O ATOM 850 CB VAL A 65 -4.641 -4.231 0.475 1.00 0.00 C ATOM 851 CG1 VAL A 65 -4.300 -3.051 -0.421 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.212 -3.756 1.803 1.00 0.00 C ATOM 0 H VAL A 65 -4.126 -6.590 -0.589 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.550 -5.228 0.354 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.721 -4.780 0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.599 -2.394 0.094 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -3.847 -3.414 -1.343 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.209 -2.498 -0.657 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.500 -3.088 2.287 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.147 -3.224 1.628 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.399 -4.615 2.447 1.00 0.00 H new ATOM 862 N PHE A 66 -6.983 -3.803 -1.700 1.00 0.00 N ATOM 863 CA PHE A 66 -7.387 -3.209 -2.969 1.00 0.00 C ATOM 864 C PHE A 66 -6.761 -1.828 -3.146 1.00 0.00 C ATOM 865 O PHE A 66 -5.594 -1.739 -3.520 1.00 0.00 O ATOM 866 CB PHE A 66 -8.911 -3.104 -3.044 1.00 0.00 C ATOM 867 CG PHE A 66 -9.550 -4.214 -3.830 1.00 0.00 C ATOM 868 CD1 PHE A 66 -8.940 -5.454 -3.924 1.00 0.00 C ATOM 869 CD2 PHE A 66 -10.761 -4.017 -4.474 1.00 0.00 C ATOM 870 CE1 PHE A 66 -9.524 -6.478 -4.645 1.00 0.00 C ATOM 871 CE2 PHE A 66 -11.351 -5.037 -5.196 1.00 0.00 C ATOM 872 CZ PHE A 66 -10.732 -6.269 -5.283 1.00 0.00 C ATOM 0 H PHE A 66 -7.561 -3.531 -0.904 1.00 0.00 H new ATOM 0 HA PHE A 66 -7.034 -3.854 -3.773 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -9.318 -3.105 -2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -9.180 -2.149 -3.495 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -7.996 -5.623 -3.427 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -11.249 -3.056 -4.411 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -9.037 -7.440 -4.710 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -12.296 -4.871 -5.692 1.00 0.00 H new ATOM 0 HZ PHE A 66 -11.191 -7.067 -5.848 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.372 7.276 7.403 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -10.005 -3.782 11.340 1.00 0.00 ZN