REMARK REMARK MCstep 0 REMARK T [K] 300.00 REMARK REMARK REMARK Energies: [kcal/mol] REMARK REMARK Solute energies REMARK Ebond 12.201367770 REMARK Eangle 5.744397745 REMARK Edihedral 0.010792223 REMARK Ecoul 23.742876053 REMARK Evdw -0.432213306 REMARK Enb 23.310662746 REMARK inter (EXX) 0.000000000 REMARK intra 23.310662746 REMARK --------------------------------- REMARK Esolute 41.267220484 REMARK REMARK E_rst 0.000000000 REMARK REMARK ESXcoul 0.000000000 REMARK ESXvdw 0.000000000 REMARK --------------------------------- REMARK ESX 0.000000000 REMARK REMARK ESS 0.000000000 REMARK Ecut 0.000000000 REMARK REMARK EGB -20.305971646 REMARK ESASA 5.326117193 REMARK --------------------------------- REMARK EGBSA -14.979854454 REMARK REMARK Epot 26.287366031 REMARK REMARK REMARK Etotal 26.287366031 REMARK REMARK ATOM 4 C8 SPER 2 2.000 1.000 0.000 ATOM 5 C9 SPER 2 2.000 2.528 -0.000 ATOM 6 N10 SPER 2 3.410 3.114 0.000 ATOM 7 C11 SPER 2 3.407 4.640 -0.000 ATOM 8 C12 SPER 2 4.817 5.226 0.000 ATOM 9 C13 SPER 2 4.814 6.753 -0.000 ATOM 10 N14 SPER 2 6.224 7.339 0.000 ATOM 11 C7 SPER 2 0.589 0.417 0.000 ATOM 12 C6 SPER 2 0.589 -1.110 0.000 ATOM 13 N5 SPER 2 -0.821 -1.694 0.000 ATOM 14 C4 SPER 2 -0.821 -3.220 -0.000 ATOM 15 C3 SPER 2 -2.232 -3.804 0.000 ATOM 16 C2 SPER 2 -2.232 -5.330 -0.000 ATOM 17 N1 SPER 2 -3.643 -5.914 0.000 ATOM 18 HN1 SPER 2 -3.772 -6.915 0.000 ATOM 19 HN2 SPER 2 -4.442 -5.296 0.000 ATOM 20 HN3 SPER 2 -1.698 -1.192 0.000 ATOM 21 HN4 SPER 2 4.210 2.497 0.000 ATOM 22 HN5 SPER 2 6.351 8.341 -0.000 ATOM 23 HN6 SPER 2 7.024 6.722 0.000 ATOM 24 HA1 SPER 2 -1.720 -5.703 0.887 ATOM 25 HA2 SPER 2 -1.720 -5.703 -0.887 ATOM 26 HB1 SPER 2 -2.773 -3.473 -0.887 ATOM 27 HB2 SPER 2 -2.773 -3.473 0.887 ATOM 28 HC1 SPER 2 -0.281 -3.551 -0.887 ATOM 29 HC2 SPER 2 -0.281 -3.551 0.887 ATOM 30 HD1 SPER 2 1.101 -1.483 0.887 ATOM 31 HD2 SPER 2 1.101 -1.483 -0.887 ATOM 32 HE1 SPER 2 0.049 0.747 -0.887 ATOM 33 HE2 SPER 2 0.049 0.747 0.887 ATOM 34 HF1 SPER 2 2.541 0.669 -0.887 ATOM 35 HF2 SPER 2 2.541 0.669 0.887 ATOM 36 HG1 SPER 2 1.488 2.901 0.887 ATOM 37 HG2 SPER 2 1.488 2.901 -0.887 ATOM 38 HH1 SPER 2 2.866 4.970 -0.887 ATOM 39 HH2 SPER 2 2.866 4.970 0.887 ATOM 40 HI1 SPER 2 5.358 4.897 -0.887 ATOM 41 HI2 SPER 2 5.358 4.897 0.887 ATOM 42 HJ1 SPER 2 4.302 7.125 0.887 ATOM 43 HJ2 SPER 2 4.302 7.125 -0.887 END