REMARK 888 REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) TITLE entry3 MODEL 1 HETATM 1 O3T HXL A 1 -5.898 -5.723 -2.983 1.00 0.00 O HETATM 2 H3T HXL A 1 -5.841 -4.774 -3.115 1.00 0.00 H ATOM 3 P G A 2 -5.723 -6.059 -1.423 1.00 0.00 P ATOM 4 O1P G A 2 -5.808 -7.519 -1.194 1.00 0.00 O ATOM 5 O2P G A 2 -6.660 -5.229 -0.632 1.00 0.00 O1- ATOM 6 O5* G A 2 -4.223 -5.559 -1.182 1.00 0.00 O ATOM 7 C5* G A 2 -3.232 -5.813 -2.196 1.00 0.00 C ATOM 8 C4* G A 2 -1.860 -5.931 -1.562 1.00 0.00 C ATOM 9 O4* G A 2 -1.282 -4.599 -1.439 1.00 0.00 O ATOM 10 C3* G A 2 -1.830 -6.489 -0.139 1.00 0.00 C ATOM 11 O3* G A 2 -0.548 -7.021 0.177 1.00 0.00 O ATOM 12 C2* G A 2 -2.052 -5.243 0.718 1.00 0.00 C ATOM 13 C1* G A 2 -1.322 -4.173 -0.086 1.00 0.00 C ATOM 14 N9 G A 2 -1.981 -2.837 -0.042 1.00 0.00 N ATOM 15 C8 G A 2 -3.322 -2.529 0.003 1.00 0.00 C ATOM 16 N7 G A 2 -3.574 -1.243 0.033 1.00 0.00 N ATOM 17 C5 G A 2 -2.309 -0.657 0.007 1.00 0.00 C ATOM 18 C6 G A 2 -1.935 0.712 0.022 1.00 0.00 C ATOM 19 O6 G A 2 -2.654 1.706 0.062 1.00 0.00 O ATOM 20 N1 G A 2 -0.541 0.861 -0.016 1.00 0.00 N ATOM 21 C2 G A 2 0.371 -0.175 -0.062 1.00 0.00 C ATOM 22 N2 G A 2 1.658 0.178 -0.092 1.00 0.00 N ATOM 23 N3 G A 2 0.018 -1.458 -0.075 1.00 0.00 N ATOM 24 C4 G A 2 -1.330 -1.622 -0.039 1.00 0.00 C ATOM 25 H1 G A 2 -0.196 1.779 -0.008 1.00 0.00 H ATOM 26 1H2 G A 2 1.909 1.137 -0.081 1.00 0.00 H ATOM 27 2H2 G A 2 2.333 -0.489 -0.126 1.00 0.00 H ATOM 28 1H5* G A 2 -3.469 -6.744 -2.711 1.00 0.00 H ATOM 29 2H5* G A 2 -3.226 -4.992 -2.913 1.00 0.00 H ATOM 30 H4* G A 2 -1.207 -6.511 -2.213 1.00 0.00 H ATOM 31 H3* G A 2 -2.511 -7.338 -0.067 1.00 0.00 H ATOM 32 1H2* G A 2 -3.121 -5.052 0.812 1.00 0.00 H ATOM 33 2H2* G A 2 -1.624 -5.401 1.707 1.00 0.00 H ATOM 34 H1* G A 2 -0.307 -3.992 0.269 1.00 0.00 H ATOM 35 H8 G A 2 -4.058 -3.319 0.010 1.00 0.00 H HETATM 36 P POT A 3 -0.138 -7.226 1.719 1.00 0.00 P HETATM 37 O1P POT A 3 0.661 -8.461 1.877 1.00 0.00 O HETATM 38 O2P POT A 3 -1.340 -7.124 2.578 1.00 0.00 O1- HETATM 39 O5T POT A 3 0.794 -5.945 1.941 1.00 0.00 O HETATM 40 H5T POT A 3 1.119 -5.938 2.844 1.00 0.00 H HETATM 41 O3T HXL B 1 6.228 -7.643 -1.590 1.00 0.00 O HETATM 42 H3T HXL B 1 6.466 -6.717 -1.680 1.00 0.00 H ATOM 43 P C B 2 6.260 -8.057 -0.043 1.00 0.00 P ATOM 44 O1P C B 2 5.895 -9.484 0.110 1.00 0.00 O ATOM 45 O2P C B 2 5.463 -7.101 0.758 1.00 0.00 O1- ATOM 46 O5* C B 2 7.816 -7.860 0.272 1.00 0.00 O ATOM 47 C5* C B 2 8.785 -8.252 -0.719 1.00 0.00 C ATOM 48 C4* C B 2 10.083 -8.653 -0.047 1.00 0.00 C ATOM 49 O4* C B 2 10.894 -7.460 0.162 1.00 0.00 O ATOM 50 C3* C B 2 9.948 -9.268 1.346 1.00 0.00 C ATOM 51 O3* C B 2 11.094 -10.045 1.677 1.00 0.00 O ATOM 52 C2* C B 2 9.926 -8.041 2.257 1.00 0.00 C ATOM 53 C1* C B 2 10.877 -7.093 1.533 1.00 0.00 C ATOM 54 N1 C B 2 10.477 -5.661 1.623 1.00 0.00 N ATOM 55 C2 C B 2 11.490 -4.708 1.704 1.00 0.00 C ATOM 56 O2 C B 2 12.668 -5.088 1.697 1.00 0.00 O ATOM 57 N3 C B 2 11.147 -3.397 1.786 1.00 0.00 N ATOM 58 C4 C B 2 9.860 -3.028 1.789 1.00 0.00 C ATOM 59 N4 C B 2 9.577 -1.737 1.871 1.00 0.00 N ATOM 60 C5 C B 2 8.803 -3.992 1.706 1.00 0.00 C ATOM 61 C6 C B 2 9.168 -5.296 1.625 1.00 0.00 C ATOM 62 1H4 C B 2 10.307 -1.074 1.929 1.00 0.00 H ATOM 63 2H4 C B 2 8.653 -1.442 1.873 1.00 0.00 H ATOM 64 1H5* C B 2 8.400 -9.098 -1.289 1.00 0.00 H ATOM 65 2H5* C B 2 8.974 -7.416 -1.393 1.00 0.00 H ATOM 66 H4* C B 2 10.643 -9.317 -0.705 1.00 0.00 H ATOM 67 H3* C B 2 9.118 -9.976 1.352 1.00 0.00 H ATOM 68 1H2* C B 2 8.909 -7.656 2.325 1.00 0.00 H ATOM 69 2H2* C B 2 10.276 -8.320 3.251 1.00 0.00 H ATOM 70 H1* C B 2 11.891 -7.123 1.930 1.00 0.00 H ATOM 71 H5 C B 2 7.773 -3.666 1.710 1.00 0.00 H ATOM 72 H6 C B 2 8.397 -6.051 1.562 1.00 0.00 H HETATM 73 P POT B 3 11.377 -10.383 3.212 1.00 0.00 P HETATM 74 O1P POT B 3 11.918 -11.754 3.356 1.00 0.00 O HETATM 75 O2P POT B 3 10.163 -10.085 4.005 1.00 0.00 O1- HETATM 76 O5T POT B 3 12.518 -9.313 3.547 1.00 0.00 O HETATM 77 H5T POT B 3 12.162 -8.426 3.452 1.00 0.00 H CONECT 1 3 2 CONECT 73 74 75 76 51 CONECT 73 74 CONECT 74 73 CONECT 74 73 CONECT 75 73 CONECT 76 73 77 CONECT 3 1 4 5 6 CONECT 3 4 CONECT 4 3 CONECT 4 3 CONECT 5 3 CONECT 6 3 7 CONECT 7 6 8 28 29 CONECT 8 7 9 10 30 CONECT 9 8 13 CONECT 10 8 11 12 31 CONECT 11 10 36 CONECT 12 10 13 32 33 CONECT 13 9 12 14 34 CONECT 14 13 15 24 CONECT 15 14 16 35 CONECT 15 16 CONECT 16 15 17 CONECT 16 15 CONECT 17 16 18 24 CONECT 17 24 CONECT 18 17 19 20 CONECT 18 19 CONECT 19 18 CONECT 19 18 CONECT 20 18 21 25 CONECT 21 20 22 23 CONECT 21 23 CONECT 22 21 26 27 CONECT 23 21 24 CONECT 23 21 CONECT 24 14 17 23 CONECT 24 17 CONECT 25 20 CONECT 26 22 CONECT 27 22 CONECT 43 44 45 46 41 CONECT 43 44 CONECT 44 43 CONECT 44 43 CONECT 45 43 CONECT 46 43 47 CONECT 47 46 48 64 65 CONECT 48 47 49 50 66 CONECT 49 48 53 CONECT 50 48 51 52 67 CONECT 51 73 50 CONECT 52 50 53 68 69 CONECT 53 49 52 54 70 CONECT 54 53 55 61 CONECT 55 54 56 57 CONECT 55 56 CONECT 56 55 CONECT 56 55 CONECT 57 55 58 CONECT 57 58 CONECT 58 57 59 60 CONECT 58 57 CONECT 59 58 62 63 CONECT 60 58 61 71 CONECT 60 61 CONECT 61 54 60 72 CONECT 61 60 CONECT 62 59 CONECT 63 59 CONECT 36 11 37 38 39 CONECT 36 37 CONECT 37 36 CONECT 37 36 CONECT 38 36 CONECT 39 36 40 CONECT 41 43 42 CONECT 28 7 CONECT 29 7 CONECT 30 8 CONECT 31 10 CONECT 32 12 CONECT 33 12 CONECT 34 13 CONECT 35 15 CONECT 64 47 CONECT 65 47 CONECT 66 48 CONECT 67 50 CONECT 68 52 CONECT 69 52 CONECT 70 53 CONECT 71 60 CONECT 72 61 CONECT 2 1 CONECT 77 76 CONECT 40 39 CONECT 42 41 ENDMDL END