USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 573 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 36 HIS HD1 : A 36 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 74 HIS HD1 : A 74 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 SER OG : rot 40:sc= 0.366 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0344 X(o=-0.034,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS :FLIP no HD1:sc= -0.285 F(o=-0.94,f=-0.28) USER MOD Single : A 53 THR OG1 : rot -66:sc= 0.54 USER MOD Single : A 61 LYS NZ :NH3+ 144:sc= -0.934 (180deg=-2.61!) USER MOD Single : A 62 GLN : amide:sc= -6.52! C(o=-6.5!,f=-14!) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 67 GLN : amide:sc= -1.31 K(o=-1.3,f=-4.7!) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 78 HIS :FLIP no HE2:sc= -2.48! C(o=-6.7!,f=-2.5!) USER MOD Single : A 82 THR OG1 : rot 180:sc= -0.0583 USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 93 GLN : amide:sc= -0.0993 K(o=-0.099,f=-0.96) USER MOD Single : A 94 THR OG1 : rot 180:sc= 0 USER MOD Single : A 99 ASN : amide:sc= -0.377 K(o=-0.38,f=-2.9!) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 101 HIS : no HD1:sc= -0.577 K(o=-0.58,f=-3) USER MOD Single : A 102 LYS NZ :NH3+ -154:sc= -1.34 (180deg=-2.74!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 29 -8.343 -13.327 -12.547 1.00 0.00 N ATOM 2 CA GLY A 29 -8.482 -14.641 -11.946 1.00 0.00 C ATOM 3 C GLY A 29 -7.164 -15.188 -11.435 1.00 0.00 C ATOM 4 O GLY A 29 -7.090 -15.708 -10.322 1.00 0.00 O ATOM 0 HA2 GLY A 29 -9.193 -14.587 -11.122 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.898 -15.331 -12.681 1.00 0.00 H new ATOM 8 N SER A 30 -6.121 -15.072 -12.251 1.00 0.00 N ATOM 9 CA SER A 30 -4.800 -15.564 -11.877 1.00 0.00 C ATOM 10 C SER A 30 -3.858 -14.406 -11.564 1.00 0.00 C ATOM 11 O SER A 30 -3.343 -13.748 -12.468 1.00 0.00 O ATOM 12 CB SER A 30 -4.216 -16.422 -13.001 1.00 0.00 C ATOM 13 OG SER A 30 -4.258 -15.737 -14.241 1.00 0.00 O ATOM 0 H SER A 30 -6.165 -14.642 -13.175 1.00 0.00 H new ATOM 0 HA SER A 30 -4.907 -16.175 -10.981 1.00 0.00 H new ATOM 0 HB2 SER A 30 -3.186 -16.686 -12.763 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.775 -17.355 -13.078 1.00 0.00 H new ATOM 0 HG SER A 30 -4.030 -14.794 -14.102 1.00 0.00 H new ATOM 19 N SER A 31 -3.637 -14.164 -10.276 1.00 0.00 N ATOM 20 CA SER A 31 -2.760 -13.083 -9.841 1.00 0.00 C ATOM 21 C SER A 31 -2.477 -13.181 -8.345 1.00 0.00 C ATOM 22 O SER A 31 -3.249 -13.775 -7.594 1.00 0.00 O ATOM 23 CB SER A 31 -3.388 -11.726 -10.165 1.00 0.00 C ATOM 24 OG SER A 31 -2.399 -10.716 -10.261 1.00 0.00 O ATOM 0 H SER A 31 -4.053 -14.702 -9.516 1.00 0.00 H new ATOM 0 HA SER A 31 -1.816 -13.176 -10.378 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.938 -11.791 -11.104 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.109 -11.461 -9.391 1.00 0.00 H new ATOM 0 HG SER A 31 -2.826 -9.859 -10.470 1.00 0.00 H new ATOM 30 N GLY A 32 -1.363 -12.593 -7.920 1.00 0.00 N ATOM 31 CA GLY A 32 -0.996 -12.626 -6.516 1.00 0.00 C ATOM 32 C GLY A 32 0.376 -12.035 -6.261 1.00 0.00 C ATOM 33 O GLY A 32 0.545 -11.200 -5.373 1.00 0.00 O ATOM 0 H GLY A 32 -0.708 -12.094 -8.523 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.738 -12.077 -5.937 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.015 -13.657 -6.163 1.00 0.00 H new ATOM 37 N SER A 33 1.360 -12.470 -7.042 1.00 0.00 N ATOM 38 CA SER A 33 2.727 -11.982 -6.892 1.00 0.00 C ATOM 39 C SER A 33 2.820 -10.506 -7.264 1.00 0.00 C ATOM 40 O SER A 33 3.451 -9.716 -6.562 1.00 0.00 O ATOM 41 CB SER A 33 3.681 -12.801 -7.764 1.00 0.00 C ATOM 42 OG SER A 33 5.005 -12.743 -7.265 1.00 0.00 O ATOM 0 H SER A 33 1.237 -13.159 -7.784 1.00 0.00 H new ATOM 0 HA SER A 33 3.015 -12.094 -5.847 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.347 -13.838 -7.799 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.658 -12.424 -8.787 1.00 0.00 H new ATOM 0 HG SER A 33 5.594 -13.276 -7.839 1.00 0.00 H new ATOM 48 N SER A 34 2.186 -10.140 -8.374 1.00 0.00 N ATOM 49 CA SER A 34 2.200 -8.759 -8.843 1.00 0.00 C ATOM 50 C SER A 34 1.065 -7.959 -8.211 1.00 0.00 C ATOM 51 O SER A 34 -0.110 -8.250 -8.430 1.00 0.00 O ATOM 52 CB SER A 34 2.084 -8.715 -10.367 1.00 0.00 C ATOM 53 OG SER A 34 3.359 -8.803 -10.979 1.00 0.00 O ATOM 0 H SER A 34 1.656 -10.781 -8.965 1.00 0.00 H new ATOM 0 HA SER A 34 3.147 -8.309 -8.545 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.455 -9.536 -10.711 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.595 -7.790 -10.671 1.00 0.00 H new ATOM 0 HG SER A 34 3.257 -8.774 -11.953 1.00 0.00 H new ATOM 59 N GLY A 35 1.427 -6.950 -7.425 1.00 0.00 N ATOM 60 CA GLY A 35 0.428 -6.123 -6.772 1.00 0.00 C ATOM 61 C GLY A 35 -0.301 -6.859 -5.665 1.00 0.00 C ATOM 62 O GLY A 35 -0.419 -8.084 -5.697 1.00 0.00 O ATOM 0 H GLY A 35 2.394 -6.690 -7.229 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.909 -5.236 -6.359 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.294 -5.779 -7.512 1.00 0.00 H new ATOM 66 N HIS A 36 -0.790 -6.111 -4.681 1.00 0.00 N ATOM 67 CA HIS A 36 -1.510 -6.700 -3.558 1.00 0.00 C ATOM 68 C HIS A 36 -2.978 -6.920 -3.910 1.00 0.00 C ATOM 69 O HIS A 36 -3.421 -6.586 -5.009 1.00 0.00 O ATOM 70 CB HIS A 36 -1.397 -5.802 -2.326 1.00 0.00 C ATOM 71 CG HIS A 36 0.012 -5.591 -1.866 1.00 0.00 C ATOM 72 ND1 HIS A 36 0.478 -6.026 -0.643 1.00 0.00 N ATOM 73 CD2 HIS A 36 1.060 -4.987 -2.473 1.00 0.00 C ATOM 74 CE1 HIS A 36 1.751 -5.697 -0.517 1.00 0.00 C ATOM 75 NE2 HIS A 36 2.129 -5.067 -1.614 1.00 0.00 N ATOM 0 H HIS A 36 -0.701 -5.096 -4.639 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.059 -7.667 -3.335 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -1.846 -4.834 -2.549 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -1.974 -6.241 -1.512 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.057 -4.528 -3.450 1.00 0.00 H new ATOM 0 HE1 HIS A 36 2.376 -5.908 0.338 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.063 -4.699 -1.794 1.00 0.00 H new ATOM 83 N LYS A 37 -3.728 -7.485 -2.970 1.00 0.00 N ATOM 84 CA LYS A 37 -5.147 -7.750 -3.179 1.00 0.00 C ATOM 85 C LYS A 37 -5.971 -6.481 -2.989 1.00 0.00 C ATOM 86 O LYS A 37 -7.030 -6.504 -2.360 1.00 0.00 O ATOM 87 CB LYS A 37 -5.631 -8.835 -2.214 1.00 0.00 C ATOM 88 CG LYS A 37 -5.492 -10.244 -2.764 1.00 0.00 C ATOM 89 CD LYS A 37 -6.198 -11.259 -1.881 1.00 0.00 C ATOM 90 CE LYS A 37 -5.647 -12.661 -2.092 1.00 0.00 C ATOM 91 NZ LYS A 37 -6.645 -13.708 -1.739 1.00 0.00 N ATOM 0 H LYS A 37 -3.377 -7.768 -2.055 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.280 -8.098 -4.203 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.068 -8.760 -1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.677 -8.651 -1.969 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.907 -10.285 -3.771 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.436 -10.502 -2.844 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.083 -10.975 -0.835 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.266 -11.250 -2.098 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.348 -12.781 -3.133 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.751 -12.794 -1.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.231 -14.649 -1.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.912 -13.610 -0.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.490 -13.597 -2.335 1.00 0.00 H new ATOM 105 N PHE A 38 -5.480 -5.374 -3.536 1.00 0.00 N ATOM 106 CA PHE A 38 -6.171 -4.095 -3.428 1.00 0.00 C ATOM 107 C PHE A 38 -7.634 -4.231 -3.841 1.00 0.00 C ATOM 108 O PHE A 38 -7.972 -5.021 -4.723 1.00 0.00 O ATOM 109 CB PHE A 38 -5.480 -3.042 -4.296 1.00 0.00 C ATOM 110 CG PHE A 38 -4.158 -2.587 -3.748 1.00 0.00 C ATOM 111 CD1 PHE A 38 -4.100 -1.774 -2.627 1.00 0.00 C ATOM 112 CD2 PHE A 38 -2.973 -2.972 -4.353 1.00 0.00 C ATOM 113 CE1 PHE A 38 -2.885 -1.353 -2.120 1.00 0.00 C ATOM 114 CE2 PHE A 38 -1.755 -2.555 -3.850 1.00 0.00 C ATOM 115 CZ PHE A 38 -1.711 -1.744 -2.733 1.00 0.00 C ATOM 0 H PHE A 38 -4.605 -5.337 -4.059 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.134 -3.777 -2.386 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.329 -3.449 -5.296 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.138 -2.179 -4.399 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.015 -1.466 -2.144 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.001 -3.605 -5.228 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.854 -0.719 -1.246 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.838 -2.863 -4.330 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.760 -1.416 -2.340 1.00 0.00 H new ATOM 125 N THR A 39 -8.500 -3.455 -3.195 1.00 0.00 N ATOM 126 CA THR A 39 -9.926 -3.489 -3.493 1.00 0.00 C ATOM 127 C THR A 39 -10.608 -2.194 -3.066 1.00 0.00 C ATOM 128 O THR A 39 -10.522 -1.789 -1.907 1.00 0.00 O ATOM 129 CB THR A 39 -10.618 -4.674 -2.794 1.00 0.00 C ATOM 130 OG1 THR A 39 -11.998 -4.727 -3.170 1.00 0.00 O ATOM 131 CG2 THR A 39 -10.502 -4.553 -1.282 1.00 0.00 C ATOM 0 H THR A 39 -8.238 -2.796 -2.462 1.00 0.00 H new ATOM 0 HA THR A 39 -10.020 -3.608 -4.572 1.00 0.00 H new ATOM 0 HB THR A 39 -10.122 -5.592 -3.108 1.00 0.00 H new ATOM 0 HG1 THR A 39 -12.430 -5.484 -2.723 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.998 -5.401 -0.810 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.450 -4.544 -0.997 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.975 -3.627 -0.954 1.00 0.00 H new ATOM 139 N ALA A 40 -11.285 -1.548 -4.010 1.00 0.00 N ATOM 140 CA ALA A 40 -11.984 -0.300 -3.730 1.00 0.00 C ATOM 141 C ALA A 40 -12.926 -0.453 -2.541 1.00 0.00 C ATOM 142 O ALA A 40 -13.739 -1.377 -2.496 1.00 0.00 O ATOM 143 CB ALA A 40 -12.753 0.161 -4.959 1.00 0.00 C ATOM 0 H ALA A 40 -11.364 -1.868 -4.975 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.240 0.455 -3.476 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -13.270 1.094 -4.736 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.059 0.319 -5.784 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.482 -0.600 -5.239 1.00 0.00 H new ATOM 149 N ARG A 41 -12.811 0.457 -1.579 1.00 0.00 N ATOM 150 CA ARG A 41 -13.651 0.421 -0.389 1.00 0.00 C ATOM 151 C ARG A 41 -13.877 1.827 0.160 1.00 0.00 C ATOM 152 O ARG A 41 -13.150 2.762 -0.180 1.00 0.00 O ATOM 153 CB ARG A 41 -13.013 -0.460 0.686 1.00 0.00 C ATOM 154 CG ARG A 41 -11.750 0.133 1.290 1.00 0.00 C ATOM 155 CD ARG A 41 -11.055 -0.857 2.212 1.00 0.00 C ATOM 156 NE ARG A 41 -11.633 -0.853 3.553 1.00 0.00 N ATOM 157 CZ ARG A 41 -11.637 -1.912 4.355 1.00 0.00 C ATOM 158 NH1 ARG A 41 -11.096 -3.054 3.953 1.00 0.00 N ATOM 159 NH2 ARG A 41 -12.181 -1.830 5.562 1.00 0.00 N ATOM 0 H ARG A 41 -12.144 1.228 -1.601 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.616 -0.001 -0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -13.739 -0.632 1.480 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -12.777 -1.432 0.254 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.069 0.429 0.493 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -12.001 1.036 1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -11.127 -1.859 1.789 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.995 -0.613 2.273 1.00 0.00 H new ATOM 0 HE ARG A 41 -12.057 0.010 3.893 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -10.676 -3.121 3.026 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.100 -3.866 4.571 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.597 -0.953 5.875 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -12.183 -2.644 6.177 1.00 0.00 H new ATOM 173 N PHE A 42 -14.888 1.970 1.009 1.00 0.00 N ATOM 174 CA PHE A 42 -15.211 3.262 1.604 1.00 0.00 C ATOM 175 C PHE A 42 -14.377 3.507 2.858 1.00 0.00 C ATOM 176 O PHE A 42 -14.050 2.575 3.592 1.00 0.00 O ATOM 177 CB PHE A 42 -16.701 3.332 1.947 1.00 0.00 C ATOM 178 CG PHE A 42 -17.186 2.159 2.750 1.00 0.00 C ATOM 179 CD1 PHE A 42 -16.883 2.052 4.097 1.00 0.00 C ATOM 180 CD2 PHE A 42 -17.946 1.164 2.156 1.00 0.00 C ATOM 181 CE1 PHE A 42 -17.329 0.974 4.839 1.00 0.00 C ATOM 182 CE2 PHE A 42 -18.395 0.084 2.893 1.00 0.00 C ATOM 183 CZ PHE A 42 -18.085 -0.011 4.236 1.00 0.00 C ATOM 0 H PHE A 42 -15.499 1.207 1.301 1.00 0.00 H new ATOM 0 HA PHE A 42 -14.976 4.038 0.875 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -16.895 4.249 2.504 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.276 3.393 1.023 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -16.291 2.820 4.574 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -18.190 1.233 1.106 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -17.086 0.903 5.889 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -18.988 -0.685 2.419 1.00 0.00 H new ATOM 0 HZ PHE A 42 -18.434 -0.855 4.813 1.00 0.00 H new ATOM 193 N PHE A 43 -14.035 4.769 3.096 1.00 0.00 N ATOM 194 CA PHE A 43 -13.237 5.138 4.260 1.00 0.00 C ATOM 195 C PHE A 43 -13.827 6.361 4.958 1.00 0.00 C ATOM 196 O PHE A 43 -14.067 7.393 4.330 1.00 0.00 O ATOM 197 CB PHE A 43 -11.792 5.421 3.845 1.00 0.00 C ATOM 198 CG PHE A 43 -10.928 4.193 3.808 1.00 0.00 C ATOM 199 CD1 PHE A 43 -10.915 3.306 4.872 1.00 0.00 C ATOM 200 CD2 PHE A 43 -10.128 3.926 2.708 1.00 0.00 C ATOM 201 CE1 PHE A 43 -10.121 2.175 4.840 1.00 0.00 C ATOM 202 CE2 PHE A 43 -9.333 2.796 2.671 1.00 0.00 C ATOM 203 CZ PHE A 43 -9.328 1.920 3.738 1.00 0.00 C ATOM 0 H PHE A 43 -14.298 5.553 2.499 1.00 0.00 H new ATOM 0 HA PHE A 43 -13.250 4.301 4.959 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -11.790 5.887 2.860 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.357 6.141 4.539 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.532 3.500 5.737 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.126 4.608 1.871 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -10.121 1.491 5.676 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.716 2.598 1.807 1.00 0.00 H new ATOM 0 HZ PHE A 43 -8.706 1.038 3.711 1.00 0.00 H new ATOM 213 N LYS A 44 -14.058 6.237 6.260 1.00 0.00 N ATOM 214 CA LYS A 44 -14.619 7.330 7.046 1.00 0.00 C ATOM 215 C LYS A 44 -13.514 8.229 7.592 1.00 0.00 C ATOM 216 O LYS A 44 -13.609 9.454 7.523 1.00 0.00 O ATOM 217 CB LYS A 44 -15.459 6.778 8.199 1.00 0.00 C ATOM 218 CG LYS A 44 -16.612 7.682 8.599 1.00 0.00 C ATOM 219 CD LYS A 44 -17.824 7.467 7.708 1.00 0.00 C ATOM 220 CE LYS A 44 -19.090 8.015 8.348 1.00 0.00 C ATOM 221 NZ LYS A 44 -19.301 9.452 8.019 1.00 0.00 N ATOM 0 H LYS A 44 -13.865 5.390 6.794 1.00 0.00 H new ATOM 0 HA LYS A 44 -15.258 7.924 6.393 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -15.855 5.803 7.915 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -14.815 6.621 9.064 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -16.884 7.489 9.637 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -16.296 8.724 8.540 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.661 7.954 6.746 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -17.947 6.402 7.510 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -19.948 7.435 8.009 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -19.031 7.895 9.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -20.174 9.788 8.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -18.494 10.009 8.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -19.383 9.564 6.988 1.00 0.00 H new ATOM 235 N GLN A 45 -12.468 7.613 8.132 1.00 0.00 N ATOM 236 CA GLN A 45 -11.346 8.359 8.689 1.00 0.00 C ATOM 237 C GLN A 45 -10.316 8.677 7.611 1.00 0.00 C ATOM 238 O GLN A 45 -10.192 7.974 6.609 1.00 0.00 O ATOM 239 CB GLN A 45 -10.690 7.565 9.820 1.00 0.00 C ATOM 240 CG GLN A 45 -9.946 6.328 9.344 1.00 0.00 C ATOM 241 CD GLN A 45 -9.726 5.317 10.452 1.00 0.00 C ATOM 242 OE1 GLN A 45 -8.591 5.058 10.854 1.00 0.00 O ATOM 243 NE2 GLN A 45 -10.812 4.740 10.952 1.00 0.00 N ATOM 0 H GLN A 45 -12.374 6.599 8.196 1.00 0.00 H new ATOM 0 HA GLN A 45 -11.729 9.298 9.089 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -9.995 8.214 10.353 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -11.457 7.265 10.534 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -10.508 5.859 8.536 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -8.982 6.625 8.931 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -11.733 4.985 10.588 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -10.725 4.052 11.700 1.00 0.00 H new ATOM 252 N PRO A 46 -9.557 9.764 7.820 1.00 0.00 N ATOM 253 CA PRO A 46 -8.523 10.200 6.876 1.00 0.00 C ATOM 254 C PRO A 46 -7.330 9.252 6.845 1.00 0.00 C ATOM 255 O PRO A 46 -6.340 9.459 7.547 1.00 0.00 O ATOM 256 CB PRO A 46 -8.104 11.569 7.417 1.00 0.00 C ATOM 257 CG PRO A 46 -8.428 11.517 8.871 1.00 0.00 C ATOM 258 CD PRO A 46 -9.649 10.649 8.993 1.00 0.00 C ATOM 0 HA PRO A 46 -8.892 10.226 5.851 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -7.042 11.751 7.254 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.645 12.374 6.919 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.597 11.103 9.441 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.618 12.516 9.264 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.648 10.083 9.924 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.565 11.240 8.980 1.00 0.00 H new ATOM 266 N THR A 47 -7.429 8.210 6.025 1.00 0.00 N ATOM 267 CA THR A 47 -6.357 7.230 5.902 1.00 0.00 C ATOM 268 C THR A 47 -5.103 7.857 5.304 1.00 0.00 C ATOM 269 O THR A 47 -5.181 8.835 4.560 1.00 0.00 O ATOM 270 CB THR A 47 -6.786 6.035 5.029 1.00 0.00 C ATOM 271 OG1 THR A 47 -7.993 5.460 5.544 1.00 0.00 O ATOM 272 CG2 THR A 47 -5.694 4.978 4.984 1.00 0.00 C ATOM 0 H THR A 47 -8.241 8.023 5.436 1.00 0.00 H new ATOM 0 HA THR A 47 -6.137 6.875 6.909 1.00 0.00 H new ATOM 0 HB THR A 47 -6.960 6.398 4.016 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.260 4.702 4.983 1.00 0.00 H new ATOM 0 HG21 THR A 47 -6.020 4.144 4.362 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.786 5.411 4.564 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.492 4.620 5.994 1.00 0.00 H new ATOM 280 N PHE A 48 -3.948 7.288 5.633 1.00 0.00 N ATOM 281 CA PHE A 48 -2.677 7.793 5.128 1.00 0.00 C ATOM 282 C PHE A 48 -2.080 6.833 4.102 1.00 0.00 C ATOM 283 O PHE A 48 -2.266 5.619 4.189 1.00 0.00 O ATOM 284 CB PHE A 48 -1.692 8.002 6.281 1.00 0.00 C ATOM 285 CG PHE A 48 -0.555 8.920 5.939 1.00 0.00 C ATOM 286 CD1 PHE A 48 -0.788 10.254 5.644 1.00 0.00 C ATOM 287 CD2 PHE A 48 0.749 8.451 5.912 1.00 0.00 C ATOM 288 CE1 PHE A 48 0.257 11.101 5.328 1.00 0.00 C ATOM 289 CE2 PHE A 48 1.798 9.293 5.597 1.00 0.00 C ATOM 290 CZ PHE A 48 1.552 10.621 5.306 1.00 0.00 C ATOM 0 H PHE A 48 -3.866 6.477 6.247 1.00 0.00 H new ATOM 0 HA PHE A 48 -2.863 8.750 4.640 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.230 8.406 7.139 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.289 7.035 6.584 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.798 10.636 5.661 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.948 7.414 6.140 1.00 0.00 H new ATOM 0 HE1 PHE A 48 0.061 12.138 5.098 1.00 0.00 H new ATOM 0 HE2 PHE A 48 2.809 8.914 5.578 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.370 11.282 5.062 1.00 0.00 H new ATOM 300 N CYS A 49 -1.362 7.387 3.131 1.00 0.00 N ATOM 301 CA CYS A 49 -0.737 6.583 2.087 1.00 0.00 C ATOM 302 C CYS A 49 0.644 6.104 2.523 1.00 0.00 C ATOM 303 O CYS A 49 1.580 6.895 2.637 1.00 0.00 O ATOM 304 CB CYS A 49 -0.625 7.390 0.792 1.00 0.00 C ATOM 305 SG CYS A 49 -0.019 6.428 -0.632 1.00 0.00 S ATOM 0 H CYS A 49 -1.198 8.390 3.045 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.365 5.710 1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.604 7.803 0.548 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.045 8.234 0.959 1.00 0.00 H new ATOM 310 N SER A 50 0.763 4.802 2.766 1.00 0.00 N ATOM 311 CA SER A 50 2.029 4.217 3.192 1.00 0.00 C ATOM 312 C SER A 50 2.961 4.010 2.002 1.00 0.00 C ATOM 313 O SER A 50 3.673 3.009 1.923 1.00 0.00 O ATOM 314 CB SER A 50 1.786 2.883 3.901 1.00 0.00 C ATOM 315 OG SER A 50 1.388 3.086 5.246 1.00 0.00 O ATOM 0 H SER A 50 -0.002 4.133 2.675 1.00 0.00 H new ATOM 0 HA SER A 50 2.504 4.909 3.887 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.017 2.321 3.372 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.695 2.282 3.874 1.00 0.00 H new ATOM 0 HG SER A 50 1.237 2.219 5.677 1.00 0.00 H new ATOM 321 N HIS A 51 2.950 4.965 1.077 1.00 0.00 N ATOM 322 CA HIS A 51 3.794 4.889 -0.110 1.00 0.00 C ATOM 323 C HIS A 51 4.491 6.222 -0.367 1.00 0.00 C ATOM 324 O HIS A 51 5.713 6.278 -0.507 1.00 0.00 O ATOM 325 CB HIS A 51 2.961 4.493 -1.329 1.00 0.00 C ATOM 326 CG HIS A 51 3.735 4.498 -2.611 1.00 0.00 C ATOM 327 ND1 HIS A 51 4.238 5.523 -3.338 1.00 0.00 N flip ATOM 328 CD2 HIS A 51 4.072 3.347 -3.292 1.00 0.00 C flip ATOM 329 CE1 HIS A 51 4.864 4.978 -4.432 1.00 0.00 C flip ATOM 330 NE2 HIS A 51 4.750 3.664 -4.380 1.00 0.00 N flip ATOM 0 H HIS A 51 2.366 5.800 1.127 1.00 0.00 H new ATOM 0 HA HIS A 51 4.555 4.128 0.063 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.547 3.498 -1.168 1.00 0.00 H new ATOM 0 HB3 HIS A 51 2.118 5.178 -1.421 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.821 2.343 -2.984 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.368 5.534 -5.209 1.00 0.00 H new ATOM 0 HE2 HIS A 51 5.122 3.005 -5.064 1.00 0.00 H new ATOM 338 N CYS A 52 3.707 7.293 -0.428 1.00 0.00 N ATOM 339 CA CYS A 52 4.248 8.625 -0.669 1.00 0.00 C ATOM 340 C CYS A 52 3.989 9.541 0.524 1.00 0.00 C ATOM 341 O CYS A 52 3.871 10.758 0.373 1.00 0.00 O ATOM 342 CB CYS A 52 3.631 9.228 -1.933 1.00 0.00 C ATOM 343 SG CYS A 52 1.812 9.315 -1.903 1.00 0.00 S ATOM 0 H CYS A 52 2.694 7.264 -0.314 1.00 0.00 H new ATOM 0 HA CYS A 52 5.325 8.533 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.030 10.232 -2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.942 8.636 -2.794 1.00 0.00 H new ATOM 348 N THR A 53 3.902 8.948 1.710 1.00 0.00 N ATOM 349 CA THR A 53 3.657 9.710 2.929 1.00 0.00 C ATOM 350 C THR A 53 2.768 10.917 2.653 1.00 0.00 C ATOM 351 O THR A 53 3.113 12.046 3.003 1.00 0.00 O ATOM 352 CB THR A 53 4.974 10.190 3.566 1.00 0.00 C ATOM 353 OG1 THR A 53 4.703 10.874 4.794 1.00 0.00 O ATOM 354 CG2 THR A 53 5.727 11.114 2.620 1.00 0.00 C ATOM 0 H THR A 53 3.997 7.943 1.853 1.00 0.00 H new ATOM 0 HA THR A 53 3.150 9.041 3.624 1.00 0.00 H new ATOM 0 HB THR A 53 5.595 9.317 3.766 1.00 0.00 H new ATOM 0 HG1 THR A 53 4.206 11.698 4.607 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.654 11.440 3.091 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.957 10.581 1.697 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.110 11.983 2.393 1.00 0.00 H new ATOM 362 N ASP A 54 1.624 10.673 2.024 1.00 0.00 N ATOM 363 CA ASP A 54 0.685 11.741 1.702 1.00 0.00 C ATOM 364 C ASP A 54 -0.726 11.378 2.153 1.00 0.00 C ATOM 365 O ASP A 54 -1.032 10.209 2.390 1.00 0.00 O ATOM 366 CB ASP A 54 0.697 12.024 0.199 1.00 0.00 C ATOM 367 CG ASP A 54 1.726 13.068 -0.186 1.00 0.00 C ATOM 368 OD1 ASP A 54 2.758 13.170 0.512 1.00 0.00 O ATOM 369 OD2 ASP A 54 1.502 13.783 -1.184 1.00 0.00 O ATOM 0 H ASP A 54 1.324 9.744 1.727 1.00 0.00 H new ATOM 0 HA ASP A 54 0.997 12.639 2.235 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.903 11.099 -0.340 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.292 12.361 -0.112 1.00 0.00 H new ATOM 374 N PHE A 55 -1.583 12.387 2.271 1.00 0.00 N ATOM 375 CA PHE A 55 -2.961 12.174 2.696 1.00 0.00 C ATOM 376 C PHE A 55 -3.791 11.571 1.566 1.00 0.00 C ATOM 377 O PHE A 55 -3.439 11.688 0.392 1.00 0.00 O ATOM 378 CB PHE A 55 -3.585 13.494 3.154 1.00 0.00 C ATOM 379 CG PHE A 55 -3.708 14.512 2.057 1.00 0.00 C ATOM 380 CD1 PHE A 55 -4.769 14.468 1.167 1.00 0.00 C ATOM 381 CD2 PHE A 55 -2.760 15.514 1.914 1.00 0.00 C ATOM 382 CE1 PHE A 55 -4.885 15.404 0.157 1.00 0.00 C ATOM 383 CE2 PHE A 55 -2.871 16.452 0.906 1.00 0.00 C ATOM 384 CZ PHE A 55 -3.934 16.397 0.025 1.00 0.00 C ATOM 0 H PHE A 55 -1.347 13.360 2.078 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.954 11.474 3.532 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.574 13.295 3.567 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.982 13.911 3.960 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.515 13.693 1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -1.926 15.562 2.598 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -5.718 15.359 -0.528 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -2.127 17.228 0.807 1.00 0.00 H new ATOM 0 HZ PHE A 55 -4.021 17.129 -0.765 1.00 0.00 H new ATOM 394 N ILE A 56 -4.895 10.926 1.930 1.00 0.00 N ATOM 395 CA ILE A 56 -5.775 10.305 0.949 1.00 0.00 C ATOM 396 C ILE A 56 -7.096 11.060 0.839 1.00 0.00 C ATOM 397 O ILE A 56 -7.619 11.260 -0.257 1.00 0.00 O ATOM 398 CB ILE A 56 -6.065 8.835 1.303 1.00 0.00 C ATOM 399 CG1 ILE A 56 -4.757 8.052 1.434 1.00 0.00 C ATOM 400 CG2 ILE A 56 -6.963 8.204 0.250 1.00 0.00 C ATOM 401 CD1 ILE A 56 -4.941 6.658 1.994 1.00 0.00 C ATOM 0 H ILE A 56 -5.201 10.820 2.897 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.256 10.344 -0.009 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.584 8.803 2.261 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -4.285 7.982 0.454 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.074 8.606 2.078 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -7.159 7.165 0.514 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -7.905 8.750 0.201 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -6.469 8.245 -0.721 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.973 6.161 2.059 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.384 6.721 2.988 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -5.599 6.087 1.339 1.00 0.00 H new ATOM 413 N TRP A 57 -7.627 11.479 1.982 1.00 0.00 N ATOM 414 CA TRP A 57 -8.887 12.214 2.014 1.00 0.00 C ATOM 415 C TRP A 57 -8.759 13.545 1.283 1.00 0.00 C ATOM 416 O TRP A 57 -7.667 14.102 1.175 1.00 0.00 O ATOM 417 CB TRP A 57 -9.325 12.452 3.461 1.00 0.00 C ATOM 418 CG TRP A 57 -8.498 13.482 4.169 1.00 0.00 C ATOM 419 CD1 TRP A 57 -8.788 14.809 4.311 1.00 0.00 C ATOM 420 CD2 TRP A 57 -7.247 13.269 4.831 1.00 0.00 C ATOM 421 NE1 TRP A 57 -7.791 15.434 5.021 1.00 0.00 N ATOM 422 CE2 TRP A 57 -6.835 14.511 5.353 1.00 0.00 C ATOM 423 CE3 TRP A 57 -6.435 12.150 5.036 1.00 0.00 C ATOM 424 CZ2 TRP A 57 -5.647 14.663 6.063 1.00 0.00 C ATOM 425 CZ3 TRP A 57 -5.256 12.302 5.741 1.00 0.00 C ATOM 426 CH2 TRP A 57 -4.872 13.551 6.249 1.00 0.00 C ATOM 0 H TRP A 57 -7.206 11.323 2.898 1.00 0.00 H new ATOM 0 HA TRP A 57 -9.643 11.614 1.507 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -10.369 12.765 3.470 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -9.269 11.512 4.009 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.671 15.295 3.923 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -7.767 16.425 5.262 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -6.724 11.183 4.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.348 15.625 6.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -4.620 11.444 5.903 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -3.946 13.637 6.798 1.00 0.00 H new ATOM 437 N GLY A 58 -9.882 14.052 0.783 1.00 0.00 N ATOM 438 CA GLY A 58 -9.873 15.315 0.068 1.00 0.00 C ATOM 439 C GLY A 58 -11.054 15.458 -0.871 1.00 0.00 C ATOM 440 O GLY A 58 -12.034 16.129 -0.548 1.00 0.00 O ATOM 0 H GLY A 58 -10.798 13.610 0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -9.882 16.135 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -8.948 15.400 -0.502 1.00 0.00 H new ATOM 444 N ILE A 59 -10.960 14.828 -2.037 1.00 0.00 N ATOM 445 CA ILE A 59 -12.029 14.890 -3.026 1.00 0.00 C ATOM 446 C ILE A 59 -12.981 13.707 -2.881 1.00 0.00 C ATOM 447 O ILE A 59 -14.199 13.877 -2.857 1.00 0.00 O ATOM 448 CB ILE A 59 -11.469 14.910 -4.461 1.00 0.00 C ATOM 449 CG1 ILE A 59 -10.530 16.103 -4.648 1.00 0.00 C ATOM 450 CG2 ILE A 59 -12.604 14.958 -5.472 1.00 0.00 C ATOM 451 CD1 ILE A 59 -11.203 17.441 -4.434 1.00 0.00 C ATOM 0 H ILE A 59 -10.155 14.269 -2.320 1.00 0.00 H new ATOM 0 HA ILE A 59 -12.573 15.817 -2.844 1.00 0.00 H new ATOM 0 HB ILE A 59 -10.901 13.995 -4.627 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.695 16.010 -3.954 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -10.112 16.072 -5.654 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -12.192 14.972 -6.481 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -13.237 14.079 -5.350 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -13.198 15.858 -5.310 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -10.478 18.241 -4.583 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -12.020 17.555 -5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -11.596 17.492 -3.419 1.00 0.00 H new ATOM 463 N GLY A 60 -12.416 12.508 -2.781 1.00 0.00 N ATOM 464 CA GLY A 60 -13.228 11.314 -2.638 1.00 0.00 C ATOM 465 C GLY A 60 -12.467 10.167 -2.004 1.00 0.00 C ATOM 466 O GLY A 60 -11.333 10.337 -1.554 1.00 0.00 O ATOM 0 H GLY A 60 -11.410 12.342 -2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -14.103 11.544 -2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -13.592 11.006 -3.618 1.00 0.00 H new ATOM 470 N LYS A 61 -13.090 8.994 -1.966 1.00 0.00 N ATOM 471 CA LYS A 61 -12.465 7.813 -1.382 1.00 0.00 C ATOM 472 C LYS A 61 -11.711 7.017 -2.442 1.00 0.00 C ATOM 473 O LYS A 61 -12.298 6.199 -3.151 1.00 0.00 O ATOM 474 CB LYS A 61 -13.522 6.927 -0.719 1.00 0.00 C ATOM 475 CG LYS A 61 -13.891 7.368 0.687 1.00 0.00 C ATOM 476 CD LYS A 61 -15.318 6.981 1.036 1.00 0.00 C ATOM 477 CE LYS A 61 -16.321 7.963 0.450 1.00 0.00 C ATOM 478 NZ LYS A 61 -16.680 7.617 -0.953 1.00 0.00 N ATOM 0 H LYS A 61 -14.028 8.836 -2.333 1.00 0.00 H new ATOM 0 HA LYS A 61 -11.752 8.145 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -14.420 6.923 -1.337 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -13.154 5.901 -0.684 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -13.205 6.916 1.403 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -13.775 8.448 0.773 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -15.526 5.979 0.661 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -15.432 6.946 2.119 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -17.222 7.972 1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -15.904 8.970 0.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -17.684 7.834 -1.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -16.094 8.172 -1.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -16.514 6.603 -1.114 1.00 0.00 H new ATOM 492 N GLN A 62 -10.408 7.261 -2.544 1.00 0.00 N ATOM 493 CA GLN A 62 -9.575 6.565 -3.517 1.00 0.00 C ATOM 494 C GLN A 62 -8.422 5.841 -2.828 1.00 0.00 C ATOM 495 O GLN A 62 -7.279 5.903 -3.279 1.00 0.00 O ATOM 496 CB GLN A 62 -9.028 7.552 -4.550 1.00 0.00 C ATOM 497 CG GLN A 62 -8.185 8.662 -3.944 1.00 0.00 C ATOM 498 CD GLN A 62 -6.710 8.316 -3.899 1.00 0.00 C ATOM 499 OE1 GLN A 62 -6.141 8.110 -2.826 1.00 0.00 O ATOM 500 NE2 GLN A 62 -6.081 8.251 -5.066 1.00 0.00 N ATOM 0 H GLN A 62 -9.907 7.935 -1.965 1.00 0.00 H new ATOM 0 HA GLN A 62 -10.194 5.825 -4.024 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -8.427 7.007 -5.278 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -9.862 7.996 -5.093 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -8.323 9.575 -4.523 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -8.537 8.870 -2.933 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -6.591 8.429 -5.931 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -5.087 8.023 -5.098 1.00 0.00 H new ATOM 509 N GLY A 63 -8.731 5.155 -1.732 1.00 0.00 N ATOM 510 CA GLY A 63 -7.711 4.430 -0.998 1.00 0.00 C ATOM 511 C GLY A 63 -7.945 2.933 -1.005 1.00 0.00 C ATOM 512 O GLY A 63 -8.885 2.441 -0.378 1.00 0.00 O ATOM 0 H GLY A 63 -9.670 5.089 -1.339 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -6.734 4.644 -1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -7.687 4.786 0.032 1.00 0.00 H new ATOM 516 N LEU A 64 -7.092 2.205 -1.716 1.00 0.00 N ATOM 517 CA LEU A 64 -7.211 0.753 -1.803 1.00 0.00 C ATOM 518 C LEU A 64 -6.410 0.073 -0.698 1.00 0.00 C ATOM 519 O LEU A 64 -5.210 0.310 -0.554 1.00 0.00 O ATOM 520 CB LEU A 64 -6.733 0.264 -3.171 1.00 0.00 C ATOM 521 CG LEU A 64 -7.344 0.963 -4.386 1.00 0.00 C ATOM 522 CD1 LEU A 64 -6.567 0.620 -5.647 1.00 0.00 C ATOM 523 CD2 LEU A 64 -8.809 0.581 -4.540 1.00 0.00 C ATOM 0 H LEU A 64 -6.310 2.596 -2.241 1.00 0.00 H new ATOM 0 HA LEU A 64 -8.262 0.491 -1.677 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.650 0.379 -3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -6.944 -0.803 -3.247 1.00 0.00 H new ATOM 0 HG LEU A 64 -7.284 2.040 -4.229 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -7.017 1.127 -6.501 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -5.532 0.944 -5.536 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.594 -0.458 -5.809 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -9.228 1.088 -5.410 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -8.892 -0.498 -4.674 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -9.359 0.879 -3.647 1.00 0.00 H new ATOM 535 N GLN A 65 -7.080 -0.773 0.077 1.00 0.00 N ATOM 536 CA GLN A 65 -6.428 -1.488 1.168 1.00 0.00 C ATOM 537 C GLN A 65 -6.222 -2.956 0.810 1.00 0.00 C ATOM 538 O GLN A 65 -7.020 -3.547 0.082 1.00 0.00 O ATOM 539 CB GLN A 65 -7.259 -1.375 2.448 1.00 0.00 C ATOM 540 CG GLN A 65 -6.663 -2.125 3.628 1.00 0.00 C ATOM 541 CD GLN A 65 -7.181 -1.622 4.961 1.00 0.00 C ATOM 542 OE1 GLN A 65 -8.308 -1.923 5.355 1.00 0.00 O ATOM 543 NE2 GLN A 65 -6.360 -0.851 5.664 1.00 0.00 N ATOM 0 H GLN A 65 -8.073 -0.980 -0.030 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.452 -1.033 1.335 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -7.363 -0.323 2.712 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -8.262 -1.756 2.255 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -6.891 -3.187 3.531 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -5.578 -2.028 3.604 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -5.434 -0.626 5.300 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -6.655 -0.483 6.568 1.00 0.00 H new ATOM 552 N CYS A 66 -5.145 -3.540 1.325 1.00 0.00 N ATOM 553 CA CYS A 66 -4.832 -4.939 1.059 1.00 0.00 C ATOM 554 C CYS A 66 -5.417 -5.842 2.141 1.00 0.00 C ATOM 555 O CYS A 66 -5.277 -5.569 3.333 1.00 0.00 O ATOM 556 CB CYS A 66 -3.317 -5.137 0.978 1.00 0.00 C ATOM 557 SG CYS A 66 -2.802 -6.879 0.843 1.00 0.00 S ATOM 0 H CYS A 66 -4.474 -3.066 1.929 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.279 -5.211 0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -2.935 -4.588 0.117 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.856 -4.700 1.864 1.00 0.00 H new ATOM 562 N GLN A 67 -6.072 -6.918 1.715 1.00 0.00 N ATOM 563 CA GLN A 67 -6.678 -7.861 2.648 1.00 0.00 C ATOM 564 C GLN A 67 -5.651 -8.875 3.141 1.00 0.00 C ATOM 565 O GLN A 67 -5.994 -10.010 3.473 1.00 0.00 O ATOM 566 CB GLN A 67 -7.850 -8.585 1.983 1.00 0.00 C ATOM 567 CG GLN A 67 -8.899 -7.647 1.411 1.00 0.00 C ATOM 568 CD GLN A 67 -9.547 -6.779 2.471 1.00 0.00 C ATOM 569 OE1 GLN A 67 -8.863 -6.085 3.224 1.00 0.00 O ATOM 570 NE2 GLN A 67 -10.873 -6.812 2.536 1.00 0.00 N ATOM 0 H GLN A 67 -6.196 -7.158 0.731 1.00 0.00 H new ATOM 0 HA GLN A 67 -7.047 -7.299 3.506 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -7.468 -9.220 1.184 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -8.322 -9.242 2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -8.438 -7.009 0.657 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -9.668 -8.232 0.907 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -11.401 -7.401 1.892 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -11.364 -6.248 3.230 1.00 0.00 H new ATOM 579 N VAL A 68 -4.390 -8.459 3.186 1.00 0.00 N ATOM 580 CA VAL A 68 -3.312 -9.330 3.639 1.00 0.00 C ATOM 581 C VAL A 68 -2.404 -8.612 4.631 1.00 0.00 C ATOM 582 O VAL A 68 -2.246 -9.046 5.772 1.00 0.00 O ATOM 583 CB VAL A 68 -2.465 -9.836 2.457 1.00 0.00 C ATOM 584 CG1 VAL A 68 -1.440 -10.856 2.932 1.00 0.00 C ATOM 585 CG2 VAL A 68 -3.357 -10.429 1.377 1.00 0.00 C ATOM 0 H VAL A 68 -4.089 -7.523 2.914 1.00 0.00 H new ATOM 0 HA VAL A 68 -3.780 -10.182 4.132 1.00 0.00 H new ATOM 0 HB VAL A 68 -1.929 -8.989 2.029 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.851 -11.202 2.083 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.781 -10.394 3.667 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -1.953 -11.703 3.387 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.741 -10.781 0.550 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.922 -11.264 1.790 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -4.048 -9.667 1.016 1.00 0.00 H new ATOM 595 N CYS A 69 -1.810 -7.509 4.188 1.00 0.00 N ATOM 596 CA CYS A 69 -0.917 -6.728 5.036 1.00 0.00 C ATOM 597 C CYS A 69 -1.527 -5.369 5.362 1.00 0.00 C ATOM 598 O CYS A 69 -0.812 -4.407 5.643 1.00 0.00 O ATOM 599 CB CYS A 69 0.437 -6.540 4.349 1.00 0.00 C ATOM 600 SG CYS A 69 0.328 -5.844 2.669 1.00 0.00 S ATOM 0 H CYS A 69 -1.931 -7.136 3.246 1.00 0.00 H new ATOM 0 HA CYS A 69 -0.772 -7.274 5.968 1.00 0.00 H new ATOM 0 HB2 CYS A 69 1.056 -5.885 4.963 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.944 -7.504 4.299 1.00 0.00 H new ATOM 605 N SER A 70 -2.854 -5.297 5.324 1.00 0.00 N ATOM 606 CA SER A 70 -3.562 -4.055 5.613 1.00 0.00 C ATOM 607 C SER A 70 -2.793 -2.854 5.071 1.00 0.00 C ATOM 608 O SER A 70 -2.747 -1.796 5.700 1.00 0.00 O ATOM 609 CB SER A 70 -3.773 -3.902 7.120 1.00 0.00 C ATOM 610 OG SER A 70 -4.881 -4.668 7.560 1.00 0.00 O ATOM 0 H SER A 70 -3.461 -6.085 5.096 1.00 0.00 H new ATOM 0 HA SER A 70 -4.533 -4.096 5.120 1.00 0.00 H new ATOM 0 HB2 SER A 70 -2.875 -4.218 7.650 1.00 0.00 H new ATOM 0 HB3 SER A 70 -3.933 -2.852 7.363 1.00 0.00 H new ATOM 0 HG SER A 70 -4.994 -4.555 8.527 1.00 0.00 H new ATOM 616 N PHE A 71 -2.189 -3.025 3.899 1.00 0.00 N ATOM 617 CA PHE A 71 -1.421 -1.956 3.272 1.00 0.00 C ATOM 618 C PHE A 71 -2.309 -1.107 2.368 1.00 0.00 C ATOM 619 O PHE A 71 -2.632 -1.502 1.247 1.00 0.00 O ATOM 620 CB PHE A 71 -0.261 -2.540 2.463 1.00 0.00 C ATOM 621 CG PHE A 71 0.733 -1.509 2.010 1.00 0.00 C ATOM 622 CD1 PHE A 71 1.619 -0.939 2.910 1.00 0.00 C ATOM 623 CD2 PHE A 71 0.781 -1.110 0.684 1.00 0.00 C ATOM 624 CE1 PHE A 71 2.534 0.010 2.495 1.00 0.00 C ATOM 625 CE2 PHE A 71 1.694 -0.161 0.263 1.00 0.00 C ATOM 626 CZ PHE A 71 2.572 0.399 1.170 1.00 0.00 C ATOM 0 H PHE A 71 -2.217 -3.894 3.365 1.00 0.00 H new ATOM 0 HA PHE A 71 -1.021 -1.319 4.061 1.00 0.00 H new ATOM 0 HB2 PHE A 71 0.253 -3.288 3.067 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -0.661 -3.056 1.590 1.00 0.00 H new ATOM 0 HD1 PHE A 71 1.594 -1.240 3.947 1.00 0.00 H new ATOM 0 HD2 PHE A 71 0.097 -1.546 -0.029 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.219 0.447 3.206 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.721 0.142 -0.773 1.00 0.00 H new ATOM 0 HZ PHE A 71 3.287 1.140 0.844 1.00 0.00 H new ATOM 636 N VAL A 72 -2.701 0.063 2.863 1.00 0.00 N ATOM 637 CA VAL A 72 -3.551 0.970 2.101 1.00 0.00 C ATOM 638 C VAL A 72 -2.729 2.075 1.448 1.00 0.00 C ATOM 639 O VAL A 72 -1.854 2.669 2.079 1.00 0.00 O ATOM 640 CB VAL A 72 -4.632 1.608 2.993 1.00 0.00 C ATOM 641 CG1 VAL A 72 -3.994 2.369 4.145 1.00 0.00 C ATOM 642 CG2 VAL A 72 -5.529 2.522 2.171 1.00 0.00 C ATOM 0 H VAL A 72 -2.443 0.405 3.789 1.00 0.00 H new ATOM 0 HA VAL A 72 -4.035 0.375 1.326 1.00 0.00 H new ATOM 0 HB VAL A 72 -5.248 0.813 3.412 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -4.774 2.813 4.764 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -3.398 1.684 4.748 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -3.352 3.157 3.750 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -6.287 2.965 2.817 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -4.929 3.313 1.722 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.015 1.944 1.385 1.00 0.00 H new ATOM 652 N VAL A 73 -3.016 2.348 0.179 1.00 0.00 N ATOM 653 CA VAL A 73 -2.305 3.384 -0.561 1.00 0.00 C ATOM 654 C VAL A 73 -3.165 3.942 -1.689 1.00 0.00 C ATOM 655 O VAL A 73 -4.051 3.260 -2.205 1.00 0.00 O ATOM 656 CB VAL A 73 -0.988 2.847 -1.152 1.00 0.00 C ATOM 657 CG1 VAL A 73 -0.102 2.280 -0.053 1.00 0.00 C ATOM 658 CG2 VAL A 73 -1.270 1.798 -2.216 1.00 0.00 C ATOM 0 H VAL A 73 -3.736 1.866 -0.358 1.00 0.00 H new ATOM 0 HA VAL A 73 -2.079 4.181 0.148 1.00 0.00 H new ATOM 0 HB VAL A 73 -0.457 3.674 -1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 73 0.824 1.905 -0.489 1.00 0.00 H new ATOM 0 HG12 VAL A 73 0.128 3.063 0.669 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -0.622 1.465 0.449 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.328 1.430 -2.623 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -1.823 0.970 -1.773 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -1.862 2.242 -3.017 1.00 0.00 H new ATOM 668 N HIS A 74 -2.897 5.188 -2.069 1.00 0.00 N ATOM 669 CA HIS A 74 -3.646 5.839 -3.138 1.00 0.00 C ATOM 670 C HIS A 74 -3.962 4.852 -4.258 1.00 0.00 C ATOM 671 O HIS A 74 -3.301 3.823 -4.397 1.00 0.00 O ATOM 672 CB HIS A 74 -2.857 7.024 -3.694 1.00 0.00 C ATOM 673 CG HIS A 74 -2.582 8.090 -2.678 1.00 0.00 C ATOM 674 ND1 HIS A 74 -1.370 8.741 -2.579 1.00 0.00 N ATOM 675 CD2 HIS A 74 -3.371 8.618 -1.714 1.00 0.00 C ATOM 676 CE1 HIS A 74 -1.426 9.623 -1.597 1.00 0.00 C ATOM 677 NE2 HIS A 74 -2.629 9.569 -1.056 1.00 0.00 N ATOM 0 H HIS A 74 -2.167 5.766 -1.653 1.00 0.00 H new ATOM 0 HA HIS A 74 -4.586 6.202 -2.721 1.00 0.00 H new ATOM 0 HB2 HIS A 74 -1.910 6.663 -4.095 1.00 0.00 H new ATOM 0 HB3 HIS A 74 -3.410 7.460 -4.526 1.00 0.00 H new ATOM 0 HD2 HIS A 74 -4.394 8.343 -1.501 1.00 0.00 H new ATOM 0 HE1 HIS A 74 -0.624 10.277 -1.289 1.00 0.00 H new ATOM 0 HE2 HIS A 74 -2.955 10.140 -0.276 1.00 0.00 H new ATOM 685 N ARG A 75 -4.976 5.174 -5.055 1.00 0.00 N ATOM 686 CA ARG A 75 -5.380 4.315 -6.162 1.00 0.00 C ATOM 687 C ARG A 75 -4.287 4.246 -7.223 1.00 0.00 C ATOM 688 O ARG A 75 -3.964 3.169 -7.726 1.00 0.00 O ATOM 689 CB ARG A 75 -6.680 4.829 -6.785 1.00 0.00 C ATOM 690 CG ARG A 75 -7.469 3.756 -7.517 1.00 0.00 C ATOM 691 CD ARG A 75 -6.659 3.142 -8.648 1.00 0.00 C ATOM 692 NE ARG A 75 -7.508 2.468 -9.626 1.00 0.00 N ATOM 693 CZ ARG A 75 -8.185 3.105 -10.575 1.00 0.00 C ATOM 694 NH1 ARG A 75 -8.112 4.425 -10.673 1.00 0.00 N ATOM 695 NH2 ARG A 75 -8.936 2.422 -11.429 1.00 0.00 N ATOM 0 H ARG A 75 -5.532 6.023 -4.955 1.00 0.00 H new ATOM 0 HA ARG A 75 -5.545 3.311 -5.770 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -7.305 5.256 -6.001 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.446 5.635 -7.481 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.764 2.977 -6.814 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -8.386 4.187 -7.918 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -6.082 3.922 -9.145 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.944 2.430 -8.237 1.00 0.00 H new ATOM 0 HE ARG A 75 -7.586 1.452 -9.578 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -7.535 4.954 -10.019 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -8.633 4.912 -11.403 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -8.994 1.406 -11.358 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.455 2.913 -12.157 1.00 0.00 H new ATOM 709 N ARG A 76 -3.722 5.401 -7.560 1.00 0.00 N ATOM 710 CA ARG A 76 -2.666 5.471 -8.563 1.00 0.00 C ATOM 711 C ARG A 76 -1.384 4.822 -8.049 1.00 0.00 C ATOM 712 O ARG A 76 -0.705 4.100 -8.780 1.00 0.00 O ATOM 713 CB ARG A 76 -2.395 6.926 -8.948 1.00 0.00 C ATOM 714 CG ARG A 76 -1.922 7.786 -7.787 1.00 0.00 C ATOM 715 CD ARG A 76 -1.510 9.174 -8.252 1.00 0.00 C ATOM 716 NE ARG A 76 -2.628 10.114 -8.224 1.00 0.00 N ATOM 717 CZ ARG A 76 -2.826 11.047 -9.148 1.00 0.00 C ATOM 718 NH1 ARG A 76 -1.986 11.164 -10.168 1.00 0.00 N ATOM 719 NH2 ARG A 76 -3.866 11.866 -9.054 1.00 0.00 N ATOM 0 H ARG A 76 -3.978 6.301 -7.153 1.00 0.00 H new ATOM 0 HA ARG A 76 -3.000 4.925 -9.445 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -1.643 6.950 -9.737 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -3.306 7.359 -9.362 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -2.718 7.871 -7.048 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -1.079 7.301 -7.294 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -0.707 9.546 -7.616 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -1.112 9.114 -9.265 1.00 0.00 H new ATOM 0 HE ARG A 76 -3.293 10.050 -7.453 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -1.186 10.536 -10.244 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -2.141 11.882 -10.876 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -4.514 11.779 -8.271 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -4.017 12.582 -9.764 1.00 0.00 H new ATOM 733 N CYS A 77 -1.058 5.085 -6.788 1.00 0.00 N ATOM 734 CA CYS A 77 0.143 4.529 -6.176 1.00 0.00 C ATOM 735 C CYS A 77 0.141 3.006 -6.262 1.00 0.00 C ATOM 736 O CYS A 77 1.190 2.381 -6.420 1.00 0.00 O ATOM 737 CB CYS A 77 0.245 4.969 -4.714 1.00 0.00 C ATOM 738 SG CYS A 77 0.655 6.730 -4.494 1.00 0.00 S ATOM 0 H CYS A 77 -1.609 5.680 -6.170 1.00 0.00 H new ATOM 0 HA CYS A 77 1.008 4.905 -6.723 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.703 4.763 -4.217 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.004 4.365 -4.216 1.00 0.00 H new ATOM 743 N HIS A 78 -1.045 2.414 -6.155 1.00 0.00 N ATOM 744 CA HIS A 78 -1.184 0.963 -6.222 1.00 0.00 C ATOM 745 C HIS A 78 -0.179 0.365 -7.201 1.00 0.00 C ATOM 746 O HIS A 78 0.796 -0.266 -6.796 1.00 0.00 O ATOM 747 CB HIS A 78 -2.606 0.585 -6.637 1.00 0.00 C ATOM 748 CG HIS A 78 -2.720 -0.805 -7.183 1.00 0.00 C ATOM 749 ND1 HIS A 78 -2.055 -1.939 -6.863 1.00 0.00 N flip ATOM 750 CD2 HIS A 78 -3.604 -1.150 -8.184 1.00 0.00 C flip ATOM 751 CE1 HIS A 78 -2.544 -2.939 -7.668 1.00 0.00 C flip ATOM 752 NE2 HIS A 78 -3.478 -2.437 -8.455 1.00 0.00 N flip ATOM 0 H HIS A 78 -1.923 2.916 -6.022 1.00 0.00 H new ATOM 0 HA HIS A 78 -0.983 0.557 -5.231 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -3.266 0.683 -5.775 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -2.957 1.292 -7.389 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -1.326 -2.034 -6.156 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -4.292 -0.474 -8.670 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -2.218 -3.968 -7.659 1.00 0.00 H new ATOM 760 N GLU A 79 -0.425 0.569 -8.492 1.00 0.00 N ATOM 761 CA GLU A 79 0.459 0.047 -9.528 1.00 0.00 C ATOM 762 C GLU A 79 1.919 0.344 -9.199 1.00 0.00 C ATOM 763 O GLU A 79 2.773 -0.540 -9.260 1.00 0.00 O ATOM 764 CB GLU A 79 0.098 0.651 -10.887 1.00 0.00 C ATOM 765 CG GLU A 79 0.494 2.111 -11.029 1.00 0.00 C ATOM 766 CD GLU A 79 -0.139 2.773 -12.237 1.00 0.00 C ATOM 767 OE1 GLU A 79 -1.359 3.037 -12.196 1.00 0.00 O ATOM 768 OE2 GLU A 79 0.584 3.026 -13.223 1.00 0.00 O ATOM 0 H GLU A 79 -1.227 1.091 -8.845 1.00 0.00 H new ATOM 0 HA GLU A 79 0.328 -1.034 -9.571 1.00 0.00 H new ATOM 0 HB2 GLU A 79 0.585 0.073 -11.673 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -0.977 0.558 -11.042 1.00 0.00 H new ATOM 0 HG2 GLU A 79 0.202 2.652 -10.129 1.00 0.00 H new ATOM 0 HG3 GLU A 79 1.579 2.183 -11.107 1.00 0.00 H new ATOM 775 N PHE A 80 2.197 1.595 -8.849 1.00 0.00 N ATOM 776 CA PHE A 80 3.554 2.010 -8.510 1.00 0.00 C ATOM 777 C PHE A 80 4.159 1.087 -7.458 1.00 0.00 C ATOM 778 O PHE A 80 5.313 0.672 -7.568 1.00 0.00 O ATOM 779 CB PHE A 80 3.556 3.453 -8.001 1.00 0.00 C ATOM 780 CG PHE A 80 3.453 4.476 -9.096 1.00 0.00 C ATOM 781 CD1 PHE A 80 4.557 4.797 -9.869 1.00 0.00 C ATOM 782 CD2 PHE A 80 2.251 5.117 -9.353 1.00 0.00 C ATOM 783 CE1 PHE A 80 4.465 5.737 -10.878 1.00 0.00 C ATOM 784 CE2 PHE A 80 2.153 6.057 -10.360 1.00 0.00 C ATOM 785 CZ PHE A 80 3.262 6.369 -11.123 1.00 0.00 C ATOM 0 H PHE A 80 1.502 2.339 -8.793 1.00 0.00 H new ATOM 0 HA PHE A 80 4.162 1.949 -9.413 1.00 0.00 H new ATOM 0 HB2 PHE A 80 2.724 3.587 -7.310 1.00 0.00 H new ATOM 0 HB3 PHE A 80 4.471 3.629 -7.435 1.00 0.00 H new ATOM 0 HD1 PHE A 80 5.501 4.307 -9.681 1.00 0.00 H new ATOM 0 HD2 PHE A 80 1.381 4.879 -8.759 1.00 0.00 H new ATOM 0 HE1 PHE A 80 5.333 5.977 -11.474 1.00 0.00 H new ATOM 0 HE2 PHE A 80 1.210 6.548 -10.551 1.00 0.00 H new ATOM 0 HZ PHE A 80 3.188 7.106 -11.909 1.00 0.00 H new ATOM 795 N VAL A 81 3.371 0.768 -6.435 1.00 0.00 N ATOM 796 CA VAL A 81 3.827 -0.107 -5.362 1.00 0.00 C ATOM 797 C VAL A 81 4.748 -1.198 -5.897 1.00 0.00 C ATOM 798 O VAL A 81 4.385 -1.939 -6.812 1.00 0.00 O ATOM 799 CB VAL A 81 2.642 -0.763 -4.630 1.00 0.00 C ATOM 800 CG1 VAL A 81 3.139 -1.724 -3.561 1.00 0.00 C ATOM 801 CG2 VAL A 81 1.736 0.299 -4.025 1.00 0.00 C ATOM 0 H VAL A 81 2.414 1.103 -6.327 1.00 0.00 H new ATOM 0 HA VAL A 81 4.378 0.516 -4.658 1.00 0.00 H new ATOM 0 HB VAL A 81 2.061 -1.334 -5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 81 2.287 -2.178 -3.055 1.00 0.00 H new ATOM 0 HG12 VAL A 81 3.743 -2.504 -4.025 1.00 0.00 H new ATOM 0 HG13 VAL A 81 3.744 -1.180 -2.836 1.00 0.00 H new ATOM 0 HG21 VAL A 81 0.904 -0.182 -3.511 1.00 0.00 H new ATOM 0 HG22 VAL A 81 2.303 0.899 -3.313 1.00 0.00 H new ATOM 0 HG23 VAL A 81 1.351 0.942 -4.816 1.00 0.00 H new ATOM 811 N THR A 82 5.941 -1.294 -5.319 1.00 0.00 N ATOM 812 CA THR A 82 6.915 -2.295 -5.738 1.00 0.00 C ATOM 813 C THR A 82 7.043 -3.404 -4.700 1.00 0.00 C ATOM 814 O THR A 82 7.075 -4.587 -5.042 1.00 0.00 O ATOM 815 CB THR A 82 8.301 -1.666 -5.974 1.00 0.00 C ATOM 816 OG1 THR A 82 8.796 -1.099 -4.756 1.00 0.00 O ATOM 817 CG2 THR A 82 8.231 -0.591 -7.048 1.00 0.00 C ATOM 0 H THR A 82 6.256 -0.691 -4.559 1.00 0.00 H new ATOM 0 HA THR A 82 6.552 -2.717 -6.675 1.00 0.00 H new ATOM 0 HB THR A 82 8.979 -2.450 -6.311 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.678 -0.703 -4.914 1.00 0.00 H new ATOM 0 HG21 THR A 82 9.221 -0.161 -7.197 1.00 0.00 H new ATOM 0 HG22 THR A 82 7.882 -1.032 -7.982 1.00 0.00 H new ATOM 0 HG23 THR A 82 7.539 0.191 -6.735 1.00 0.00 H new ATOM 825 N PHE A 83 7.115 -3.016 -3.431 1.00 0.00 N ATOM 826 CA PHE A 83 7.240 -3.979 -2.343 1.00 0.00 C ATOM 827 C PHE A 83 6.324 -5.178 -2.570 1.00 0.00 C ATOM 828 O PHE A 83 5.200 -5.032 -3.050 1.00 0.00 O ATOM 829 CB PHE A 83 6.907 -3.315 -1.006 1.00 0.00 C ATOM 830 CG PHE A 83 6.674 -4.295 0.108 1.00 0.00 C ATOM 831 CD1 PHE A 83 7.738 -4.948 0.708 1.00 0.00 C ATOM 832 CD2 PHE A 83 5.390 -4.563 0.555 1.00 0.00 C ATOM 833 CE1 PHE A 83 7.527 -5.851 1.734 1.00 0.00 C ATOM 834 CE2 PHE A 83 5.173 -5.464 1.581 1.00 0.00 C ATOM 835 CZ PHE A 83 6.243 -6.109 2.170 1.00 0.00 C ATOM 0 H PHE A 83 7.089 -2.042 -3.131 1.00 0.00 H new ATOM 0 HA PHE A 83 8.271 -4.331 -2.319 1.00 0.00 H new ATOM 0 HB2 PHE A 83 7.723 -2.648 -0.728 1.00 0.00 H new ATOM 0 HB3 PHE A 83 6.017 -2.697 -1.128 1.00 0.00 H new ATOM 0 HD1 PHE A 83 8.745 -4.750 0.371 1.00 0.00 H new ATOM 0 HD2 PHE A 83 4.550 -4.063 0.097 1.00 0.00 H new ATOM 0 HE1 PHE A 83 8.365 -6.353 2.193 1.00 0.00 H new ATOM 0 HE2 PHE A 83 4.168 -5.663 1.922 1.00 0.00 H new ATOM 0 HZ PHE A 83 6.075 -6.814 2.971 1.00 0.00 H new ATOM 845 N GLU A 84 6.815 -6.364 -2.223 1.00 0.00 N ATOM 846 CA GLU A 84 6.041 -7.589 -2.391 1.00 0.00 C ATOM 847 C GLU A 84 5.242 -7.904 -1.129 1.00 0.00 C ATOM 848 O GLU A 84 5.736 -7.750 -0.012 1.00 0.00 O ATOM 849 CB GLU A 84 6.966 -8.760 -2.728 1.00 0.00 C ATOM 850 CG GLU A 84 6.231 -9.987 -3.243 1.00 0.00 C ATOM 851 CD GLU A 84 7.105 -10.867 -4.115 1.00 0.00 C ATOM 852 OE1 GLU A 84 7.605 -10.370 -5.146 1.00 0.00 O ATOM 853 OE2 GLU A 84 7.290 -12.052 -3.767 1.00 0.00 O ATOM 0 H GLU A 84 7.744 -6.502 -1.824 1.00 0.00 H new ATOM 0 HA GLU A 84 5.343 -7.438 -3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 84 7.688 -8.438 -3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 84 7.532 -9.033 -1.837 1.00 0.00 H new ATOM 0 HG2 GLU A 84 5.866 -10.569 -2.397 1.00 0.00 H new ATOM 0 HG3 GLU A 84 5.358 -9.670 -3.813 1.00 0.00 H new ATOM 860 N CYS A 85 4.002 -8.345 -1.317 1.00 0.00 N ATOM 861 CA CYS A 85 3.133 -8.682 -0.196 1.00 0.00 C ATOM 862 C CYS A 85 3.725 -9.819 0.630 1.00 0.00 C ATOM 863 O CYS A 85 4.180 -10.833 0.100 1.00 0.00 O ATOM 864 CB CYS A 85 1.743 -9.074 -0.702 1.00 0.00 C ATOM 865 SG CYS A 85 0.463 -9.109 0.593 1.00 0.00 S ATOM 0 H CYS A 85 3.577 -8.477 -2.235 1.00 0.00 H new ATOM 0 HA CYS A 85 3.046 -7.802 0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 85 1.440 -8.372 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 85 1.801 -10.058 -1.167 1.00 0.00 H new ATOM 870 N PRO A 86 3.720 -9.649 1.961 1.00 0.00 N ATOM 871 CA PRO A 86 4.253 -10.651 2.889 1.00 0.00 C ATOM 872 C PRO A 86 3.387 -11.904 2.948 1.00 0.00 C ATOM 873 O PRO A 86 3.899 -13.022 3.008 1.00 0.00 O ATOM 874 CB PRO A 86 4.239 -9.927 4.238 1.00 0.00 C ATOM 875 CG PRO A 86 3.175 -8.894 4.103 1.00 0.00 C ATOM 876 CD PRO A 86 3.194 -8.465 2.661 1.00 0.00 C ATOM 0 HA PRO A 86 5.240 -11.002 2.588 1.00 0.00 H new ATOM 0 HB2 PRO A 86 4.021 -10.615 5.054 1.00 0.00 H new ATOM 0 HB3 PRO A 86 5.206 -9.473 4.454 1.00 0.00 H new ATOM 0 HG2 PRO A 86 2.201 -9.299 4.377 1.00 0.00 H new ATOM 0 HG3 PRO A 86 3.366 -8.049 4.764 1.00 0.00 H new ATOM 0 HD2 PRO A 86 2.198 -8.199 2.308 1.00 0.00 H new ATOM 0 HD3 PRO A 86 3.830 -7.593 2.509 1.00 0.00 H new ATOM 884 N GLY A 87 2.072 -11.711 2.931 1.00 0.00 N ATOM 885 CA GLY A 87 1.156 -12.836 2.983 1.00 0.00 C ATOM 886 C GLY A 87 0.867 -13.412 1.611 1.00 0.00 C ATOM 887 O GLY A 87 1.334 -14.500 1.276 1.00 0.00 O ATOM 0 H GLY A 87 1.624 -10.796 2.882 1.00 0.00 H new ATOM 0 HA2 GLY A 87 1.577 -13.614 3.619 1.00 0.00 H new ATOM 0 HA3 GLY A 87 0.221 -12.518 3.445 1.00 0.00 H new ATOM 891 N ALA A 88 0.092 -12.681 0.816 1.00 0.00 N ATOM 892 CA ALA A 88 -0.258 -13.126 -0.527 1.00 0.00 C ATOM 893 C ALA A 88 0.959 -13.685 -1.256 1.00 0.00 C ATOM 894 O ALA A 88 2.087 -13.252 -1.023 1.00 0.00 O ATOM 895 CB ALA A 88 -0.870 -11.980 -1.320 1.00 0.00 C ATOM 0 H ALA A 88 -0.305 -11.779 1.079 1.00 0.00 H new ATOM 0 HA ALA A 88 -0.993 -13.926 -0.437 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.127 -12.327 -2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.770 -11.629 -0.816 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -0.152 -11.163 -1.392 1.00 0.00 H new ATOM 901 N GLY A 89 0.723 -14.650 -2.139 1.00 0.00 N ATOM 902 CA GLY A 89 1.810 -15.253 -2.888 1.00 0.00 C ATOM 903 C GLY A 89 2.240 -16.587 -2.312 1.00 0.00 C ATOM 904 O GLY A 89 3.311 -16.698 -1.714 1.00 0.00 O ATOM 0 H GLY A 89 -0.202 -15.025 -2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 89 1.501 -15.391 -3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 89 2.662 -14.573 -2.897 1.00 0.00 H new ATOM 908 N LYS A 90 1.404 -17.604 -2.490 1.00 0.00 N ATOM 909 CA LYS A 90 1.702 -18.939 -1.984 1.00 0.00 C ATOM 910 C LYS A 90 2.668 -19.669 -2.911 1.00 0.00 C ATOM 911 O LYS A 90 2.494 -20.853 -3.197 1.00 0.00 O ATOM 912 CB LYS A 90 0.413 -19.749 -1.833 1.00 0.00 C ATOM 913 CG LYS A 90 -0.423 -19.344 -0.631 1.00 0.00 C ATOM 914 CD LYS A 90 -1.272 -20.499 -0.127 1.00 0.00 C ATOM 915 CE LYS A 90 -1.880 -20.192 1.233 1.00 0.00 C ATOM 916 NZ LYS A 90 -3.196 -19.505 1.109 1.00 0.00 N ATOM 0 H LYS A 90 0.513 -17.529 -2.982 1.00 0.00 H new ATOM 0 HA LYS A 90 2.174 -18.833 -1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 90 -0.186 -19.635 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 90 0.666 -20.806 -1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 90 0.232 -18.997 0.168 1.00 0.00 H new ATOM 0 HG3 LYS A 90 -1.068 -18.508 -0.901 1.00 0.00 H new ATOM 0 HD2 LYS A 90 -2.067 -20.707 -0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 90 -0.660 -21.399 -0.059 1.00 0.00 H new ATOM 0 HE2 LYS A 90 -2.005 -21.119 1.793 1.00 0.00 H new ATOM 0 HE3 LYS A 90 -1.195 -19.565 1.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 -3.578 -19.313 2.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 -3.073 -18.608 0.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 -3.858 -20.114 0.586 1.00 0.00 H new ATOM 930 N GLY A 91 3.689 -18.955 -3.377 1.00 0.00 N ATOM 931 CA GLY A 91 4.668 -19.552 -4.266 1.00 0.00 C ATOM 932 C GLY A 91 5.401 -20.714 -3.624 1.00 0.00 C ATOM 933 O GLY A 91 5.407 -20.874 -2.403 1.00 0.00 O ATOM 0 H GLY A 91 3.855 -17.974 -3.154 1.00 0.00 H new ATOM 0 HA2 GLY A 91 4.169 -19.897 -5.172 1.00 0.00 H new ATOM 0 HA3 GLY A 91 5.390 -18.793 -4.569 1.00 0.00 H new ATOM 937 N PRO A 92 6.035 -21.552 -4.458 1.00 0.00 N ATOM 938 CA PRO A 92 6.785 -22.720 -3.987 1.00 0.00 C ATOM 939 C PRO A 92 8.061 -22.331 -3.249 1.00 0.00 C ATOM 940 O PRO A 92 8.734 -23.179 -2.664 1.00 0.00 O ATOM 941 CB PRO A 92 7.121 -23.470 -5.278 1.00 0.00 C ATOM 942 CG PRO A 92 7.115 -22.422 -6.337 1.00 0.00 C ATOM 943 CD PRO A 92 6.070 -21.422 -5.924 1.00 0.00 C ATOM 0 HA PRO A 92 6.212 -23.310 -3.272 1.00 0.00 H new ATOM 0 HB2 PRO A 92 8.093 -23.959 -5.210 1.00 0.00 H new ATOM 0 HB3 PRO A 92 6.387 -24.248 -5.487 1.00 0.00 H new ATOM 0 HG2 PRO A 92 8.094 -21.950 -6.425 1.00 0.00 H new ATOM 0 HG3 PRO A 92 6.880 -22.852 -7.311 1.00 0.00 H new ATOM 0 HD2 PRO A 92 6.337 -20.411 -6.232 1.00 0.00 H new ATOM 0 HD3 PRO A 92 5.101 -21.645 -6.371 1.00 0.00 H new ATOM 951 N GLN A 93 8.389 -21.043 -3.281 1.00 0.00 N ATOM 952 CA GLN A 93 9.585 -20.542 -2.614 1.00 0.00 C ATOM 953 C GLN A 93 9.336 -20.346 -1.123 1.00 0.00 C ATOM 954 O GLN A 93 9.751 -19.344 -0.539 1.00 0.00 O ATOM 955 CB GLN A 93 10.033 -19.223 -3.247 1.00 0.00 C ATOM 956 CG GLN A 93 10.979 -19.403 -4.423 1.00 0.00 C ATOM 957 CD GLN A 93 11.855 -18.188 -4.658 1.00 0.00 C ATOM 958 OE1 GLN A 93 12.312 -17.546 -3.712 1.00 0.00 O ATOM 959 NE2 GLN A 93 12.095 -17.866 -5.923 1.00 0.00 N ATOM 0 H GLN A 93 7.843 -20.328 -3.762 1.00 0.00 H new ATOM 0 HA GLN A 93 10.375 -21.282 -2.736 1.00 0.00 H new ATOM 0 HB2 GLN A 93 9.153 -18.672 -3.580 1.00 0.00 H new ATOM 0 HB3 GLN A 93 10.522 -18.613 -2.488 1.00 0.00 H new ATOM 0 HG2 GLN A 93 11.611 -20.273 -4.246 1.00 0.00 H new ATOM 0 HG3 GLN A 93 10.399 -19.608 -5.323 1.00 0.00 H new ATOM 0 HE21 GLN A 93 11.696 -18.426 -6.676 1.00 0.00 H new ATOM 0 HE22 GLN A 93 12.679 -17.059 -6.142 1.00 0.00 H new ATOM 968 N THR A 94 8.655 -21.309 -0.510 1.00 0.00 N ATOM 969 CA THR A 94 8.349 -21.242 0.914 1.00 0.00 C ATOM 970 C THR A 94 9.561 -20.781 1.715 1.00 0.00 C ATOM 971 O THR A 94 10.699 -21.110 1.382 1.00 0.00 O ATOM 972 CB THR A 94 7.879 -22.606 1.453 1.00 0.00 C ATOM 973 OG1 THR A 94 8.912 -23.583 1.279 1.00 0.00 O ATOM 974 CG2 THR A 94 6.616 -23.064 0.740 1.00 0.00 C ATOM 0 H THR A 94 8.305 -22.145 -0.978 1.00 0.00 H new ATOM 0 HA THR A 94 7.543 -20.517 1.030 1.00 0.00 H new ATOM 0 HB THR A 94 7.658 -22.496 2.515 1.00 0.00 H new ATOM 0 HG1 THR A 94 8.607 -24.447 1.626 1.00 0.00 H new ATOM 0 HG21 THR A 94 6.303 -24.029 1.138 1.00 0.00 H new ATOM 0 HG22 THR A 94 5.823 -22.333 0.898 1.00 0.00 H new ATOM 0 HG23 THR A 94 6.815 -23.159 -0.328 1.00 0.00 H new ATOM 982 N ASP A 95 9.309 -20.019 2.774 1.00 0.00 N ATOM 983 CA ASP A 95 10.380 -19.514 3.625 1.00 0.00 C ATOM 984 C ASP A 95 11.124 -20.662 4.300 1.00 0.00 C ATOM 985 O ASP A 95 10.673 -21.807 4.275 1.00 0.00 O ATOM 986 CB ASP A 95 9.816 -18.564 4.683 1.00 0.00 C ATOM 987 CG ASP A 95 10.896 -17.747 5.363 1.00 0.00 C ATOM 988 OD1 ASP A 95 11.247 -16.671 4.835 1.00 0.00 O ATOM 989 OD2 ASP A 95 11.393 -18.184 6.422 1.00 0.00 O ATOM 0 H ASP A 95 8.372 -19.738 3.063 1.00 0.00 H new ATOM 0 HA ASP A 95 11.083 -18.968 2.996 1.00 0.00 H new ATOM 0 HB2 ASP A 95 9.096 -17.892 4.216 1.00 0.00 H new ATOM 0 HB3 ASP A 95 9.274 -19.141 5.433 1.00 0.00 H new ATOM 994 N ASP A 96 12.267 -20.348 4.901 1.00 0.00 N ATOM 995 CA ASP A 96 13.074 -21.353 5.583 1.00 0.00 C ATOM 996 C ASP A 96 12.203 -22.246 6.460 1.00 0.00 C ATOM 997 O ASP A 96 11.159 -21.833 6.965 1.00 0.00 O ATOM 998 CB ASP A 96 14.154 -20.680 6.431 1.00 0.00 C ATOM 999 CG ASP A 96 15.104 -19.840 5.600 1.00 0.00 C ATOM 1000 OD1 ASP A 96 14.743 -18.691 5.269 1.00 0.00 O ATOM 1001 OD2 ASP A 96 16.207 -20.331 5.280 1.00 0.00 O ATOM 0 H ASP A 96 12.655 -19.405 4.930 1.00 0.00 H new ATOM 0 HA ASP A 96 13.552 -21.975 4.826 1.00 0.00 H new ATOM 0 HB2 ASP A 96 13.680 -20.050 7.184 1.00 0.00 H new ATOM 0 HB3 ASP A 96 14.721 -21.443 6.965 1.00 0.00 H new ATOM 1006 N PRO A 97 12.639 -23.500 6.646 1.00 0.00 N ATOM 1007 CA PRO A 97 11.914 -24.478 7.463 1.00 0.00 C ATOM 1008 C PRO A 97 11.957 -24.138 8.949 1.00 0.00 C ATOM 1009 O PRO A 97 11.680 -24.986 9.797 1.00 0.00 O ATOM 1010 CB PRO A 97 12.658 -25.788 7.192 1.00 0.00 C ATOM 1011 CG PRO A 97 14.033 -25.369 6.799 1.00 0.00 C ATOM 1012 CD PRO A 97 13.875 -24.061 6.075 1.00 0.00 C ATOM 0 HA PRO A 97 10.854 -24.514 7.211 1.00 0.00 H new ATOM 0 HB2 PRO A 97 12.676 -26.424 8.077 1.00 0.00 H new ATOM 0 HB3 PRO A 97 12.177 -26.360 6.399 1.00 0.00 H new ATOM 0 HG2 PRO A 97 14.672 -25.256 7.675 1.00 0.00 H new ATOM 0 HG3 PRO A 97 14.501 -26.116 6.158 1.00 0.00 H new ATOM 0 HD2 PRO A 97 14.729 -23.404 6.242 1.00 0.00 H new ATOM 0 HD3 PRO A 97 13.790 -24.206 4.998 1.00 0.00 H new ATOM 1020 N ARG A 98 12.305 -22.894 9.256 1.00 0.00 N ATOM 1021 CA ARG A 98 12.385 -22.442 10.641 1.00 0.00 C ATOM 1022 C ARG A 98 11.426 -23.233 11.526 1.00 0.00 C ATOM 1023 O ARG A 98 10.212 -23.194 11.333 1.00 0.00 O ATOM 1024 CB ARG A 98 12.066 -20.949 10.732 1.00 0.00 C ATOM 1025 CG ARG A 98 13.248 -20.053 10.399 1.00 0.00 C ATOM 1026 CD ARG A 98 12.807 -18.618 10.152 1.00 0.00 C ATOM 1027 NE ARG A 98 12.223 -18.012 11.345 1.00 0.00 N ATOM 1028 CZ ARG A 98 10.923 -18.027 11.616 1.00 0.00 C ATOM 1029 NH1 ARG A 98 10.075 -18.615 10.783 1.00 0.00 N ATOM 1030 NH2 ARG A 98 10.468 -17.453 12.723 1.00 0.00 N ATOM 0 H ARG A 98 12.536 -22.180 8.565 1.00 0.00 H new ATOM 0 HA ARG A 98 13.402 -22.611 10.994 1.00 0.00 H new ATOM 0 HB2 ARG A 98 11.244 -20.720 10.054 1.00 0.00 H new ATOM 0 HB3 ARG A 98 11.720 -20.721 11.740 1.00 0.00 H new ATOM 0 HG2 ARG A 98 13.967 -20.078 11.218 1.00 0.00 H new ATOM 0 HG3 ARG A 98 13.758 -20.435 9.515 1.00 0.00 H new ATOM 0 HD2 ARG A 98 13.663 -18.027 9.827 1.00 0.00 H new ATOM 0 HD3 ARG A 98 12.079 -18.597 9.341 1.00 0.00 H new ATOM 0 HE ARG A 98 12.848 -17.552 12.007 1.00 0.00 H new ATOM 0 HH11 ARG A 98 10.421 -19.057 9.931 1.00 0.00 H new ATOM 0 HH12 ARG A 98 9.077 -18.625 10.994 1.00 0.00 H new ATOM 0 HH21 ARG A 98 11.117 -17.000 13.366 1.00 0.00 H new ATOM 0 HH22 ARG A 98 9.469 -17.465 12.930 1.00 0.00 H new ATOM 1044 N ASN A 99 11.981 -23.951 12.497 1.00 0.00 N ATOM 1045 CA ASN A 99 11.176 -24.752 13.412 1.00 0.00 C ATOM 1046 C ASN A 99 10.345 -23.860 14.329 1.00 0.00 C ATOM 1047 O ASN A 99 10.544 -22.646 14.379 1.00 0.00 O ATOM 1048 CB ASN A 99 12.073 -25.666 14.248 1.00 0.00 C ATOM 1049 CG ASN A 99 11.329 -26.875 14.783 1.00 0.00 C ATOM 1050 OD1 ASN A 99 10.642 -26.794 15.801 1.00 0.00 O ATOM 1051 ND2 ASN A 99 11.465 -28.004 14.097 1.00 0.00 N ATOM 0 H ASN A 99 12.985 -23.995 12.671 1.00 0.00 H new ATOM 0 HA ASN A 99 10.498 -25.365 12.818 1.00 0.00 H new ATOM 0 HB2 ASN A 99 12.914 -26.000 13.640 1.00 0.00 H new ATOM 0 HB3 ASN A 99 12.488 -25.100 15.082 1.00 0.00 H new ATOM 0 HD21 ASN A 99 10.989 -28.851 14.409 1.00 0.00 H new ATOM 0 HD22 ASN A 99 12.045 -28.024 13.258 1.00 0.00 H new ATOM 1058 N LYS A 100 9.413 -24.470 15.053 1.00 0.00 N ATOM 1059 CA LYS A 100 8.552 -23.733 15.970 1.00 0.00 C ATOM 1060 C LYS A 100 9.355 -23.174 17.140 1.00 0.00 C ATOM 1061 O LYS A 100 10.562 -23.397 17.240 1.00 0.00 O ATOM 1062 CB LYS A 100 7.434 -24.639 16.492 1.00 0.00 C ATOM 1063 CG LYS A 100 6.227 -24.706 15.573 1.00 0.00 C ATOM 1064 CD LYS A 100 5.361 -25.917 15.876 1.00 0.00 C ATOM 1065 CE LYS A 100 5.895 -27.168 15.195 1.00 0.00 C ATOM 1066 NZ LYS A 100 4.820 -28.171 14.956 1.00 0.00 N ATOM 0 H LYS A 100 9.235 -25.474 15.022 1.00 0.00 H new ATOM 0 HA LYS A 100 8.111 -22.899 15.424 1.00 0.00 H new ATOM 0 HB2 LYS A 100 7.829 -25.645 16.633 1.00 0.00 H new ATOM 0 HB3 LYS A 100 7.115 -24.281 17.471 1.00 0.00 H new ATOM 0 HG2 LYS A 100 5.635 -23.798 15.682 1.00 0.00 H new ATOM 0 HG3 LYS A 100 6.560 -24.746 14.536 1.00 0.00 H new ATOM 0 HD2 LYS A 100 5.321 -26.077 16.953 1.00 0.00 H new ATOM 0 HD3 LYS A 100 4.340 -25.728 15.544 1.00 0.00 H new ATOM 0 HE2 LYS A 100 6.356 -26.896 14.245 1.00 0.00 H new ATOM 0 HE3 LYS A 100 6.676 -27.612 15.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 5.224 -29.009 14.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 4.397 -28.450 15.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 4.087 -27.756 14.346 1.00 0.00 H new ATOM 1080 N HIS A 101 8.678 -22.448 18.024 1.00 0.00 N ATOM 1081 CA HIS A 101 9.329 -21.859 19.189 1.00 0.00 C ATOM 1082 C HIS A 101 10.380 -22.806 19.760 1.00 0.00 C ATOM 1083 O HIS A 101 10.311 -24.019 19.563 1.00 0.00 O ATOM 1084 CB HIS A 101 8.293 -21.521 20.262 1.00 0.00 C ATOM 1085 CG HIS A 101 7.396 -22.668 20.611 1.00 0.00 C ATOM 1086 ND1 HIS A 101 6.509 -23.229 19.717 1.00 0.00 N ATOM 1087 CD2 HIS A 101 7.253 -23.360 21.765 1.00 0.00 C ATOM 1088 CE1 HIS A 101 5.859 -24.216 20.306 1.00 0.00 C ATOM 1089 NE2 HIS A 101 6.292 -24.317 21.550 1.00 0.00 N ATOM 0 H HIS A 101 7.679 -22.253 17.956 1.00 0.00 H new ATOM 0 HA HIS A 101 9.825 -20.942 18.872 1.00 0.00 H new ATOM 0 HB2 HIS A 101 8.810 -21.188 21.162 1.00 0.00 H new ATOM 0 HB3 HIS A 101 7.684 -20.686 19.917 1.00 0.00 H new ATOM 0 HD2 HIS A 101 7.794 -23.191 22.684 1.00 0.00 H new ATOM 0 HE1 HIS A 101 5.102 -24.836 19.848 1.00 0.00 H new ATOM 0 HE2 HIS A 101 5.966 -24.995 22.238 1.00 0.00 H new ATOM 1097 N LYS A 102 11.353 -22.243 20.469 1.00 0.00 N ATOM 1098 CA LYS A 102 12.419 -23.036 21.070 1.00 0.00 C ATOM 1099 C LYS A 102 11.848 -24.226 21.833 1.00 0.00 C ATOM 1100 O LYS A 102 10.661 -24.256 22.159 1.00 0.00 O ATOM 1101 CB LYS A 102 13.259 -22.169 22.010 1.00 0.00 C ATOM 1102 CG LYS A 102 14.722 -22.574 22.066 1.00 0.00 C ATOM 1103 CD LYS A 102 15.419 -21.980 23.279 1.00 0.00 C ATOM 1104 CE LYS A 102 15.341 -22.912 24.479 1.00 0.00 C ATOM 1105 NZ LYS A 102 16.316 -24.032 24.376 1.00 0.00 N ATOM 0 H LYS A 102 11.425 -21.240 20.641 1.00 0.00 H new ATOM 0 HA LYS A 102 13.054 -23.412 20.268 1.00 0.00 H new ATOM 0 HB2 LYS A 102 13.190 -21.129 21.690 1.00 0.00 H new ATOM 0 HB3 LYS A 102 12.837 -22.222 23.014 1.00 0.00 H new ATOM 0 HG2 LYS A 102 14.799 -23.661 22.097 1.00 0.00 H new ATOM 0 HG3 LYS A 102 15.227 -22.245 21.158 1.00 0.00 H new ATOM 0 HD2 LYS A 102 16.463 -21.781 23.039 1.00 0.00 H new ATOM 0 HD3 LYS A 102 14.962 -21.023 23.530 1.00 0.00 H new ATOM 0 HE2 LYS A 102 15.533 -22.347 25.391 1.00 0.00 H new ATOM 0 HE3 LYS A 102 14.332 -23.316 24.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 102 15.968 -24.846 24.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 102 16.427 -24.305 23.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 102 17.235 -23.728 24.756 1.00 0.00 H new ATOM 1119 N PHE A 103 12.700 -25.206 22.118 1.00 0.00 N ATOM 1120 CA PHE A 103 12.279 -26.398 22.844 1.00 0.00 C ATOM 1121 C PHE A 103 12.812 -26.380 24.274 1.00 0.00 C ATOM 1122 O PHE A 103 13.522 -25.457 24.671 1.00 0.00 O ATOM 1123 CB PHE A 103 12.764 -27.658 22.123 1.00 0.00 C ATOM 1124 CG PHE A 103 14.211 -27.601 21.724 1.00 0.00 C ATOM 1125 CD1 PHE A 103 14.616 -26.827 20.648 1.00 0.00 C ATOM 1126 CD2 PHE A 103 15.165 -28.322 22.423 1.00 0.00 C ATOM 1127 CE1 PHE A 103 15.947 -26.772 20.279 1.00 0.00 C ATOM 1128 CE2 PHE A 103 16.497 -28.270 22.058 1.00 0.00 C ATOM 1129 CZ PHE A 103 16.888 -27.496 20.984 1.00 0.00 C ATOM 0 H PHE A 103 13.686 -25.198 21.857 1.00 0.00 H new ATOM 0 HA PHE A 103 11.190 -26.405 22.881 1.00 0.00 H new ATOM 0 HB2 PHE A 103 12.608 -28.521 22.771 1.00 0.00 H new ATOM 0 HB3 PHE A 103 12.156 -27.814 21.232 1.00 0.00 H new ATOM 0 HD1 PHE A 103 13.884 -26.261 20.092 1.00 0.00 H new ATOM 0 HD2 PHE A 103 14.865 -28.932 23.262 1.00 0.00 H new ATOM 0 HE1 PHE A 103 16.251 -26.163 19.440 1.00 0.00 H new ATOM 0 HE2 PHE A 103 17.232 -28.835 22.613 1.00 0.00 H new ATOM 0 HZ PHE A 103 17.928 -27.457 20.696 1.00 0.00 H new ATOM 1139 N ARG A 104 12.463 -27.408 25.041 1.00 0.00 N ATOM 1140 CA ARG A 104 12.904 -27.510 26.427 1.00 0.00 C ATOM 1141 C ARG A 104 14.372 -27.116 26.561 1.00 0.00 C ATOM 1142 O ARG A 104 15.158 -27.280 25.627 1.00 0.00 O ATOM 1143 CB ARG A 104 12.698 -28.934 26.946 1.00 0.00 C ATOM 1144 CG ARG A 104 13.048 -29.103 28.416 1.00 0.00 C ATOM 1145 CD ARG A 104 13.449 -30.536 28.732 1.00 0.00 C ATOM 1146 NE ARG A 104 12.308 -31.446 28.685 1.00 0.00 N ATOM 1147 CZ ARG A 104 12.348 -32.698 29.128 1.00 0.00 C ATOM 1148 NH1 ARG A 104 13.466 -33.185 29.649 1.00 0.00 N ATOM 1149 NH2 ARG A 104 11.268 -33.465 29.050 1.00 0.00 N ATOM 0 H ARG A 104 11.877 -28.181 24.726 1.00 0.00 H new ATOM 0 HA ARG A 104 12.305 -26.822 27.024 1.00 0.00 H new ATOM 0 HB2 ARG A 104 11.657 -29.220 26.794 1.00 0.00 H new ATOM 0 HB3 ARG A 104 13.307 -29.619 26.355 1.00 0.00 H new ATOM 0 HG2 ARG A 104 13.865 -28.430 28.676 1.00 0.00 H new ATOM 0 HG3 ARG A 104 12.193 -28.819 29.030 1.00 0.00 H new ATOM 0 HD2 ARG A 104 14.206 -30.866 28.020 1.00 0.00 H new ATOM 0 HD3 ARG A 104 13.904 -30.575 29.722 1.00 0.00 H new ATOM 0 HE ARG A 104 11.433 -31.102 28.291 1.00 0.00 H new ATOM 0 HH11 ARG A 104 14.298 -32.598 29.710 1.00 0.00 H new ATOM 0 HH12 ARG A 104 13.494 -34.146 29.988 1.00 0.00 H new ATOM 0 HH21 ARG A 104 10.406 -33.094 28.650 1.00 0.00 H new ATOM 0 HH22 ARG A 104 11.299 -34.426 29.390 1.00 0.00 H new ATOM 1163 N LEU A 105 14.735 -26.595 27.728 1.00 0.00 N ATOM 1164 CA LEU A 105 16.109 -26.176 27.985 1.00 0.00 C ATOM 1165 C LEU A 105 16.549 -26.584 29.387 1.00 0.00 C ATOM 1166 O LEU A 105 15.721 -26.894 30.243 1.00 0.00 O ATOM 1167 CB LEU A 105 16.241 -24.661 27.816 1.00 0.00 C ATOM 1168 CG LEU A 105 17.543 -24.041 28.324 1.00 0.00 C ATOM 1169 CD1 LEU A 105 18.653 -24.215 27.299 1.00 0.00 C ATOM 1170 CD2 LEU A 105 17.341 -22.568 28.649 1.00 0.00 C ATOM 0 H LEU A 105 14.097 -26.453 28.511 1.00 0.00 H new ATOM 0 HA LEU A 105 16.756 -26.673 27.262 1.00 0.00 H new ATOM 0 HB2 LEU A 105 16.137 -24.423 26.757 1.00 0.00 H new ATOM 0 HB3 LEU A 105 15.409 -24.184 28.333 1.00 0.00 H new ATOM 0 HG LEU A 105 17.836 -24.557 29.238 1.00 0.00 H new ATOM 0 HD11 LEU A 105 19.572 -23.768 27.678 1.00 0.00 H new ATOM 0 HD12 LEU A 105 18.816 -25.277 27.115 1.00 0.00 H new ATOM 0 HD13 LEU A 105 18.368 -23.725 26.368 1.00 0.00 H new ATOM 0 HD21 LEU A 105 18.278 -22.143 29.009 1.00 0.00 H new ATOM 0 HD22 LEU A 105 17.023 -22.038 27.751 1.00 0.00 H new ATOM 0 HD23 LEU A 105 16.577 -22.467 29.420 1.00 0.00 H new TER 1182 LEU A 105 HETATM 1183 ZN ZN A 201 0.481 7.718 -2.530 1.00 0.00 ZN HETATM 1184 ZN ZN A 401 -0.419 -7.014 0.978 1.00 0.00 ZN